diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index a1cb1d1..4eea6e2 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -22,7 +22,8 @@ jobs: sudo apt-get install -y \ build-essential gfortran make \ libfftw3-dev liblapack-dev \ - python3 python3-numpy + python3 python3-pip python3-numpy + python3 -m pip install scipy # 3️⃣ Compile the QDyn executable (bin ends up in src/qdyn) - name: Build qdyn @@ -43,4 +44,9 @@ jobs: if grep "ERROR found" test_output.log; then echo "Some tests failed — see log above." exit 1 + elif grep "SKIP found" test_output.log; then + echo "Some tests skipped — see log above." + exit 1 + else + echo "All tests passed." fi diff --git a/src/init.F90 b/src/init.F90 index dc002dc..201a3cd 100644 --- a/src/init.F90 +++ b/src/init.F90 @@ -1,774 +1,812 @@ module mod_init - use mod_vars - use FFTW3 - use fparser, ONLY: initf, parsef, evalf, EvalErrType, EvalErrMsg - use mod_utils - use mod_exactfactor, ONLY: init_ef - - implicit none - integer,private :: file_unit, jstate - character(len=50) :: file_name - real(DP), dimension(:), allocatable :: point - + use mod_vars + use FFTW3 + use fparser, ONLY : initf, parsef, evalf, EvalErrType, EvalErrMsg + use mod_utils + use mod_exactfactor, ONLY : init_ef + + implicit none + integer, private :: file_unit, jstate + character(len = 50) :: file_name + real(DP), dimension(:), allocatable :: point + CONTAINS -subroutine init() - implicit none - integer :: istate, jstate - -write(*,*) -write(*,*) "### Initialization ###" - -!-- Initialization of Wave Function -! initializing just for the 1. state in RT propagation -! initializing all states for IT propagation - -!-- GRID set-up -dx=(xmax-xmin)/(xngrid-1) -dy=(ymax-ymin)/(yngrid-1) -dz=(zmax-zmin)/(zngrid-1) - -!-- Allocating arrays -! grid -if(rank == 1) allocate(x(xngrid),px(xngrid),point(1)) -if(rank == 2) allocate(x(xngrid),y(yngrid),px(xngrid),py(yngrid),point(2)) -if(rank == 3) allocate(x(xngrid),y(yngrid),z(zngrid),px(xngrid),py(yngrid),pz(zngrid),point(3)) - -! wf -if(rank == 1) allocate(wfx(nstates,xngrid), wfp(xngrid)) -if(rank == 2) allocate(wf2x(nstates,xngrid,yngrid), wf2p(xngrid,yngrid)) -if(rank == 3) allocate(wf3x(nstates,xngrid,yngrid,zngrid), wf3p(xngrid,yngrid,zngrid)) - -! Hamiltonian -if(run == 0) then - if(rank == 1) then - allocate(H1(nstates,nstates,xngrid),H1_ad(nstates,xngrid),U1(nstates,nstates,xngrid),invU1(nstates,nstates,xngrid)) - allocate(expH1(nstates,nstates,xngrid), wfx_ad(nstates,xngrid)) - end if - if(rank == 2) allocate(expV2(xngrid,yngrid),v2(xngrid,yngrid)) - if(rank == 3) allocate(expV3(xngrid,yngrid,zngrid),v3(xngrid,yngrid,zngrid)) - - if(field_coupling) then - if(rank == 1) allocate(dipole_coupling(nstates,nstates,xngrid)) - end if - - ! allocating populations - if (nstates>1) allocate(diab_pop(nstates), ad_pop(nstates)) - -else if (run == 1) then - if(rank == 1) allocate(expV1(xngrid),v1(xngrid)) - if(rank == 2) allocate(expV2(xngrid,yngrid),v2(xngrid,yngrid)) - if(rank == 3) allocate(expV3(xngrid,yngrid,zngrid),v3(xngrid,yngrid,zngrid)) -end if - -if(rank == 1) allocate(expT1(xngrid)) -if(rank == 2) allocate(expT2(xngrid,yngrid)) -if(rank == 3) allocate(expT3(xngrid,yngrid,zngrid)) - -!-- Setting up grid poitns -x(1)=xmin -if(rank>1) y(1)=ymin -if(rank>2) z(1)=zmin - -do i=2, xngrid - x(i) = x(i-1) + dx -end do - -do j=2, yngrid - y(j) = y(j-1) + dy -end do - -do k=2, zngrid - z(k) = z(k-1) + dz -end do - -!-- POTENTIAL energy init -!- IT operators -if (run==1) then - ! creating potential - if (analytic) then - write(*,*)"Potential: ",pot - call initf (1) !Initialization of parser - - select case(rank) - case(1) - call parsef (1, pot, (/'x'/)) !Bytcompiling function string - do i=1, xngrid - point = x(i) - v1(i) = evalf (1, point) !Evaluating potential for grid - if (EvalErrType > 0) then - WRITE(*,*)'*** Error evaluating potential: ',EvalErrMsg () - stop 1 - end if - end do + subroutine init() + implicit none + integer :: istate, jstate + + write(*, *) + write(*, *) "### Initialization ###" + + !-- Initialization of Wave Function + ! initializing just for the 1. state in RT propagation + ! initializing all states for IT propagation + + !-- GRID set-up + dx = (xmax - xmin) / (xngrid - 1) + dy = (ymax - ymin) / (yngrid - 1) + dz = (zmax - zmin) / (zngrid - 1) + + !-- Allocating arrays + ! grid + if(rank == 1) allocate(x(xngrid), px(xngrid), point(1)) + if(rank == 2) allocate(x(xngrid), y(yngrid), px(xngrid), py(yngrid), point(2)) + if(rank == 3) allocate(x(xngrid), y(yngrid), z(zngrid), px(xngrid), py(yngrid), pz(zngrid), point(3)) + + ! wf + if(rank == 1) allocate(wfx(nstates, xngrid), wfp(xngrid)) + if(rank == 2) allocate(wf2x(nstates, xngrid, yngrid), wf2p(xngrid, yngrid)) + if(rank == 3) allocate(wf3x(nstates, xngrid, yngrid, zngrid), wf3p(xngrid, yngrid, zngrid)) + + ! Hamiltonian + if(run == 0) then + if(rank == 1) then + allocate(H1(nstates, nstates, xngrid), H1_ad(nstates, xngrid), U1(nstates, nstates, xngrid), & + invU1(nstates, nstates, xngrid)) + allocate(expH1(nstates, nstates, xngrid), wfx_ad(nstates, xngrid)) + end if + if(rank == 2) allocate(expV2(xngrid, yngrid), v2(xngrid, yngrid)) + if(rank == 3) allocate(expV3(xngrid, yngrid, zngrid), v3(xngrid, yngrid, zngrid)) + + if(field_coupling) then + if(rank == 1) allocate(dipole_coupling(nstates, nstates, xngrid)) + end if + + if (autocorr) then + allocate(autocorr_func(nstep + 1)) + if(rank == 1) allocate(wfx0(nstates, xngrid)) + if(rank == 2) allocate(wf2x0(nstates, xngrid, yngrid)) + if(rank == 3) allocate(wf3x0(nstates, xngrid, yngrid, zngrid)) + autocorr_func = 0.0d0 + end if + + ! allocating populations + if (nstates>1) allocate(diab_pop(nstates), ad_pop(nstates)) + + else if (run == 1) then + if(rank == 1) allocate(expV1(xngrid), v1(xngrid)) + if(rank == 2) allocate(expV2(xngrid, yngrid), v2(xngrid, yngrid)) + if(rank == 3) allocate(expV3(xngrid, yngrid, zngrid), v3(xngrid, yngrid, zngrid)) + end if - case(2) - call parsef (1, pot, (/'x','y'/)) - do i=1, xngrid - do j=1, yngrid - point = (/x(i),y(j)/) - v2(i,j) = evalf (1, point) - if (EvalErrType > 0) then - WRITE(*,*)'*** Error evaluating potential: ',EvalErrMsg () - stop 1 - end if - end do - end do + if(rank == 1) allocate(expT1(xngrid)) + if(rank == 2) allocate(expT2(xngrid, yngrid)) + if(rank == 3) allocate(expT3(xngrid, yngrid, zngrid)) - case(3) - call parsef (1, pot, (/'x','y','z'/)) - do i=1, xngrid - do j=1, yngrid - do k=1, zngrid - point = (/x(i),y(j),z(k)/) - v3(i,j,k) = evalf (1, point) - if (EvalErrType > 0) then - WRITE(*,*)'*** Error evaluating potential: ',EvalErrMsg () - stop 1 - end if - end do - end do - end do - end select - ! reading potential from file pot.dat - else - write(*,*) "Potential read from file: pot.dat" - open(667,file='pot.dat', status='OLD', action='READ',delim='APOSTROPHE', iostat=iost) - select case(rank) - case(1) - read(667,*)v1 - case(2) - read(667,*)v2 - case(3) - read(667,*)v3 - end select - close(667) - end if - -! IT: creating exponentail operator - if(rank == 1) then - do i=1, xngrid - expV1(i) = dcmplx(dexp(-v1(i)*dt/2.0d0),0) !exp(-i V(x) tau/(2 h_bar)) - end do - elseif(rank == 2) then - do i=1, xngrid - do j=1, yngrid - expV2(i,j) = dcmplx(dexp(-v2(i,j)*dt/2.0d0),0) - end do - end do - elseif(rank == 3) then - do i=1, xngrid - do j=1, yngrid - do k=1, zngrid - expV3(i,j,k) = dcmplx(dexp(-v3(i,j,k)*dt/2.0d0),0) - end do + !-- Setting up grid poitns + x(1) = xmin + if(rank>1) y(1) = ymin + if(rank>2) z(1) = zmin + + do i = 2, xngrid + x(i) = x(i - 1) + dx end do - end do - end if - -!- RT operators -else if (run==0) then - ! creating H matrix - if (analytic) then - write(*,*)"Potential: ",pot - call initf (1) !Initialization of parser - - select case(rank) - case(1) - call parsef (1, pot, (/'x'/)) !Bytcompiling function string - do i=1, xngrid - point = x(i) - H1(1,1,i) = evalf (1, point) !Evaluating potential for grid - if (EvalErrType > 0) then - WRITE(*,*)'*** Error evaluating potential: ',EvalErrMsg () - stop 1 - end if + + do j = 2, yngrid + y(j) = y(j - 1) + dy end do - case(2) - call parsef (1, pot, (/'x','y'/)) - do i=1, xngrid - do j=1, yngrid - point = (/x(i),y(j)/) - v2(i,j) = evalf (1, point) - if (EvalErrType > 0) then - WRITE(*,*)'*** Error evaluating potential: ',EvalErrMsg () - stop 1 - end if - end do + do k = 2, zngrid + z(k) = z(k - 1) + dz end do - case(3) - call parsef (1, pot, (/'x','y','z'/)) - do i=1, xngrid - do j=1, yngrid - do k=1, zngrid - point = (/x(i),y(j),z(k)/) - v3(i,j,k) = evalf (1, point) - if (EvalErrType > 0) then - WRITE(*,*)'*** Error evaluating potential: ',EvalErrMsg () - stop 1 + !-- POTENTIAL energy init + !- IT operators + if (run==1) then + ! creating potential + if (analytic) then + write(*, *)"Potential: ", pot + call initf (1) !Initialization of parser + + select case(rank) + case(1) + call parsef (1, pot, (/'x'/)) !Bytcompiling function string + do i = 1, xngrid + point = x(i) + v1(i) = evalf (1, point) !Evaluating potential for grid + if (EvalErrType > 0) then + WRITE(*, *)'*** Error evaluating potential: ', EvalErrMsg () + stop 1 + end if + end do + + case(2) + call parsef (1, pot, (/'x', 'y'/)) + do i = 1, xngrid + do j = 1, yngrid + point = (/x(i), y(j)/) + v2(i, j) = evalf (1, point) + if (EvalErrType > 0) then + WRITE(*, *)'*** Error evaluating potential: ', EvalErrMsg () + stop 1 + end if + end do + end do + + case(3) + call parsef (1, pot, (/'x', 'y', 'z'/)) + do i = 1, xngrid + do j = 1, yngrid + do k = 1, zngrid + point = (/x(i), y(j), z(k)/) + v3(i, j, k) = evalf (1, point) + if (EvalErrType > 0) then + WRITE(*, *)'*** Error evaluating potential: ', EvalErrMsg () + stop 1 + end if + end do + end do + end do + end select + ! reading potential from file pot.dat + else + write(*, *) "Potential read from file: pot.dat" + open(667, file = 'pot.dat', status = 'OLD', action = 'READ', delim = 'APOSTROPHE', iostat = iost) + select case(rank) + case(1) + read(667, *)v1 + case(2) + read(667, *)v2 + case(3) + read(667, *)v3 + end select + close(667) + end if + + ! IT: creating exponentail operator + if(rank == 1) then + do i = 1, xngrid + expV1(i) = dcmplx(dexp(-v1(i) * dt / 2.0d0), 0) !exp(-i V(x) tau/(2 h_bar)) + end do + elseif(rank == 2) then + do i = 1, xngrid + do j = 1, yngrid + expV2(i, j) = dcmplx(dexp(-v2(i, j) * dt / 2.0d0), 0) + end do + end do + elseif(rank == 3) then + do i = 1, xngrid + do j = 1, yngrid + do k = 1, zngrid + expV3(i, j, k) = dcmplx(dexp(-v3(i, j, k) * dt / 2.0d0), 0) + end do + end do + end do + end if + + !- RT operators + else if (run==0) then + ! creating H matrix + if (analytic) then + write(*, *)"Potential: ", pot + call initf (1) !Initialization of parser + + select case(rank) + case(1) + call parsef (1, pot, (/'x'/)) !Bytcompiling function string + do i = 1, xngrid + point = x(i) + H1(1, 1, i) = evalf (1, point) !Evaluating potential for grid + if (EvalErrType > 0) then + WRITE(*, *)'*** Error evaluating potential: ', EvalErrMsg () + stop 1 + end if + end do + + case(2) + call parsef (1, pot, (/'x', 'y'/)) + do i = 1, xngrid + do j = 1, yngrid + point = (/x(i), y(j)/) + v2(i, j) = evalf (1, point) + if (EvalErrType > 0) then + WRITE(*, *)'*** Error evaluating potential: ', EvalErrMsg () + stop 1 + end if + end do + end do + + case(3) + call parsef (1, pot, (/'x', 'y', 'z'/)) + do i = 1, xngrid + do j = 1, yngrid + do k = 1, zngrid + point = (/x(i), y(j), z(k)/) + v3(i, j, k) = evalf (1, point) + if (EvalErrType > 0) then + WRITE(*, *)'*** Error evaluating potential: ', EvalErrMsg () + stop 1 + end if + end do + end do + end do + end select + ! reading H matrix from file + else + write(*, *) "Diabatic electronic Hamiltonian (H_el) read from files (H.i.j.dat)" + select case(rank) + case(1) + call read_H1() + end select + !TODO: this is the old version for 2D and 3D that work only with 1 state now + if (rank>1) then + write(*, *) "Potential read from file: pot.dat" + open(667, file = 'pot.dat', status = 'OLD', action = 'READ', delim = 'APOSTROPHE', iostat = iost) + select case(rank) + case(2) + read(667, *)v2 + case(3) + read(667, *)v3 + end select + close(667) end if - end do - end do - end do - end select - ! reading H matrix from file - else - write(*,*) "Diabatic electronic Hamiltonian (H_el) read from files (H.i.j.dat)" - select case(rank) - case(1) - call read_H1() - end select - !TODO: this is the old version for 2D and 3D that work only with 1 state now - if (rank>1) then - write(*,*) "Potential read from file: pot.dat" - open(667,file='pot.dat', status='OLD', action='READ',delim='APOSTROPHE', iostat=iost) - select case(rank) - case(2) - read(667,*)v2 - case(3) - read(667,*)v3 - end select - close(667) - end if - end if - - ! adiabatic matrix - if (nstates>=2) call adiab_trans_matrix() - - ! RT: creating operator - ! if there is not field coupling (= no time-dependent part, we will built the propagators in advance) - if (field_coupling) then - write(*,*) "Time-dependent problem, exp(H_el) will be built every time step." - else - write(*,*) "Time-independent problem, exp(H_el) built." - if(rank == 1) then - - call build_expH1() - - else if(rank == 2) then - - if (nstates==1) then - do i=1, xngrid - do j=1, yngrid - expV2(i,j) = dcmplx(dcos(-v2(i,j)*dt/2.0d0),dsin(-v2(i,j)*dt/2.0d0)) !exp(-i V(x) tau/(2 h_bar)) - end do - end do - else - write(*,*) "For rank=2, only 1 state propagation is available" - stop 1 + end if + + ! adiabatic matrix + if (nstates>=2) call adiab_trans_matrix() + + ! RT: creating operator + ! if there is not field coupling (= no time-dependent part, we will built the propagators in advance) + if (field_coupling) then + write(*, *) "Time-dependent problem, exp(H_el) will be built every time step." + else + write(*, *) "Time-independent problem, exp(H_el) built." + if(rank == 1) then + + call build_expH1() + + else if(rank == 2) then + + if (nstates==1) then + do i = 1, xngrid + do j = 1, yngrid + expV2(i, j) = dcmplx(dcos(-v2(i, j) * dt / 2.0d0), dsin(-v2(i, j) * dt / 2.0d0)) !exp(-i V(x) tau/(2 h_bar)) + end do + end do + else + write(*, *) "For rank=2, only 1 state propagation is available" + stop 1 + end if + + elseif(rank == 3) then + if (nstates==1) then + do i = 1, xngrid + do j = 1, yngrid + do k = 1, zngrid + expV3(i, j, k) = dcmplx(dcos(-v3(i, j, k) * dt / 2.0d0), dsin(-v3(i, j, k) * dt / 2.0d0)) + end do + end do + end do + else + write(*, *) "For rank=3, only 1 state propagation is available" + stop 1 + end if + end if + end if end if - elseif(rank == 3) then - if (nstates==1) then - do i=1, xngrid - do j=1, yngrid - do k=1, zngrid - expV3(i,j,k) = dcmplx(dcos(-v3(i,j,k)*dt/2.0d0),dsin(-v3(i,j,k)*dt/2.0d0)) + !-- KINETIC energy init exp[-iT/h_bar tau] + select case(rank) + case(1) + do i = 1, xngrid + if(i<=xngrid / 2) then + px(i) = 2 * pi * (i - 1) / (xngrid * dx) + else + px(i) = 2 * pi * (i - 1 - xngrid) / (xngrid * dx) + end if + if(run == 0) expT1(i) = dcmplx(dcos(-px(i)**2 / (2 * mass_x) * dt), dsin(-px(i)**2 / (2 * mass_x) * dt)) + if(run == 1) expT1(i) = dcmplx(dexp(-px(i)**2 / (2 * mass_x) * dt), 0) + end do + !2D + case(2) + + do i = 1, xngrid + if(i <= xngrid / 2) then + px(i) = 2 * pi * (i - 1) / (xngrid * dx) + else + px(i) = 2 * pi * (i - 1 - xngrid) / (xngrid * dx) + end if + end do + + do j = 1, yngrid + if(j<=yngrid / 2) then + py(j) = 2 * pi * (j - 1) / (yngrid * dy) + else + py(j) = 2 * pi * (j - 1 - yngrid) / (yngrid * dy) + end if + end do + + do i = 1, xngrid + do j = 1, yngrid + if(run == 0) expT2(i, j) = dcmplx(dcos(-(px(i)**2 / (2 * mass_x) + py(j)**2 / (2 * mass_y)) * dt), & + dsin(-(px(i)**2 / (2 * mass_x) + py(j)**2 / (2 * mass_y)) * dt)) + if(run == 1) expT2(i, j) = dcmplx(dexp(-(px(i)**2 / (2 * mass_x) + py(j)**2 / (2 * mass_y)) * dt), 0) end do - end do - end do - else - write(*,*) "For rank=3, only 1 state propagation is available" - stop 1 + end do + + !3D + case(3) + + do i = 1, xngrid + if(i<=xngrid / 2) then + px(i) = 2 * pi * (i - 1) / (xngrid * dx) + else + px(i) = 2 * pi * (i - 1 - xngrid) / (xngrid * dx) + end if + end do + + do j = 1, yngrid + if(j<=yngrid / 2) then + py(j) = 2 * pi * (j - 1) / (yngrid * dy) + else + py(j) = 2 * pi * (j - 1 - yngrid) / (yngrid * dy) + end if + end do + + do k = 1, zngrid + if(k<=zngrid / 2) then + pz(k) = 2 * pi * (k - 1) / (zngrid * dz) + else + pz(k) = 2 * pi * (k - 1 - zngrid) / (zngrid * dz) + end if + end do + + do i = 1, xngrid + do j = 1, yngrid + do k = 1, zngrid + if(run == 0) expT3(i, j, k) = dcmplx(dcos(-(px(i)**2 / (2 * mass_x) + py(j)**2 / (2 * mass_y) + & + pz(k)**2 / (2 * mass_z)) * dt), & + dsin(-(px(i)**2 / (2 * mass_x) + py(j)**2 / (2 * mass_y) + pz(k)**2 / (2 * mass_z)) * dt)) + if(run == 1) expT3(i, j, k) = dcmplx(dexp(-(px(i)**2 / (2 * mass_x) + py(j)**2 / (2 * mass_y) + & + pz(k)**2 / (2 * mass_z)) * dt), 0) + end do + end do + end do + end select + + !-- Field preparations + if (field_coupling) then + ! Initialize field function + write(*, *) "Parsing field" + call initf (2) !Initialization of parser + call parsef (2, field, (/'t'/)) !Bytcompiling function string + if (EvalErrType > 0) then + WRITE(*, *)'*** Error parsing field: ', EvalErrMsg () + end if + + ! Read dipole couplings + write(*, *) "Reading dipole couplings (file names expected to be dipole_coup.i.j.dat)" + call read_dipole_coupling() end if - end if - end if -end if - -!-- KINETIC energy init exp[-iT/h_bar tau] -select case(rank) - case(1) - do i=1, xngrid - if(i<=xngrid/2) then - px(i) = 2*pi*(i-1)/(xngrid*dx) - else - px(i) = 2*pi*(i-1-xngrid)/(xngrid*dx) - end if - if(run == 0) expT1(i) = dcmplx(dcos(-px(i)**2/(2*mass_x)*dt),dsin(-px(i)**2/(2*mass_x)*dt)) - if(run == 1) expT1(i) = dcmplx(dexp(-px(i)**2/(2*mass_x)*dt),0) - end do - !2D - case(2) - - do i=1, xngrid - if(i <= xngrid/2) then - px(i) = 2*pi*(i-1)/(xngrid*dx) - else - px(i) = 2*pi*(i-1-xngrid)/(xngrid*dx) - end if - end do - - do j=1, yngrid - if(j<=yngrid/2) then - py(j) = 2*pi*(j-1)/(yngrid*dy) - else - py(j) = 2*pi*(j-1-yngrid)/(yngrid*dy) - end if - end do - - do i=1, xngrid - do j=1, yngrid - if(run == 0) expT2(i,j) = dcmplx(dcos(-(px(i)**2/(2*mass_x)+py(j)**2/(2*mass_y))*dt),& - dsin(-(px(i)**2/(2*mass_x)+py(j)**2/(2*mass_y))*dt)) - if(run == 1) expT2(i,j) = dcmplx(dexp(-(px(i)**2/(2*mass_x)+py(j)**2/(2*mass_y))*dt),0) - end do - end do - - !3D - case(3) - - do i=1, xngrid - if(i<=xngrid/2) then - px(i) = 2*pi*(i-1)/(xngrid*dx) - else - px(i) = 2*pi*(i-1-xngrid)/(xngrid*dx) - end if - end do - - do j=1, yngrid - if(j<=yngrid/2) then - py(j) = 2*pi*(j-1)/(yngrid*dy) - else - py(j) = 2*pi*(j-1-yngrid)/(yngrid*dy) - end if - end do - - do k=1, zngrid - if(k<=zngrid/2) then - pz(k) = 2*pi*(k-1)/(zngrid*dz) - else - pz(k) = 2*pi*(k-1-zngrid)/(zngrid*dz) - end if - end do - - do i=1, xngrid - do j=1, yngrid - do k=1, zngrid - if(run == 0) expT3(i,j,k) = dcmplx(dcos(-(px(i)**2/(2*mass_x)+py(j)**2/(2*mass_y)+pz(k)**2/(2*mass_z))*dt),& - dsin(-(px(i)**2/(2*mass_x)+py(j)**2/(2*mass_y)+pz(k)**2/(2*mass_z))*dt)) - if(run == 1) expT3(i,j,k) = dcmplx(dexp(-(px(i)**2/(2*mass_x)+py(j)**2/(2*mass_y)+pz(k)**2/(2*mass_z))*dt),0) - end do - end do - end do -end select - -!-- Field preparations -if (field_coupling) then - ! Initialize field function - write(*,*) "Parsing field" - call initf (2) !Initialization of parser - call parsef (2, field, (/'t'/)) !Bytcompiling function string - if (EvalErrType > 0) then - WRITE(*,*)'*** Error parsing field: ',EvalErrMsg () - end if - - ! Read dipole couplings - write(*,*) "Reading dipole couplings (file names expected to be dipole_coup.i.j.dat)" - call read_dipole_coupling() -end if - - -!--Generating wavepacket -call init_wavepacket() - -!--Calculating adiabatic wf -if ((run==0).and.(nstates>1)) call wf_adiab_trans() - -!--Initializing EF -if (exact_factor) call init_ef() - -!--Printing of WF -if (print_wf) then - write(*,*) "---------" - - if(rank == 1) then - ! creating file name - do jstate=1,nstates - - file_unit = 200+jstate - write(file_name,*) jstate - file_name='wf1d.'//trim(adjustl(file_name))//'.dat' - open(file_unit,file=file_name, action='WRITE', iostat=iost) - ! opening file unit - write(file_unit,*) "#x REAL IMAG NORM POTENTIAL" - close(file_unit) - open(file_unit,file=file_name, status='old', position='append', action='WRITE', iostat=iost) - - call printwf_1d(jstate) - write(*,*)"Diabatic wave function file: "//file_name - - - ! printing adiabatic - if ((run==0).and.(nstates>1)) then - file_unit = 400+jstate - write(file_name,*) jstate - file_name='wf1d_ad.'//trim(adjustl(file_name))//'.dat' - open(file_unit,file=file_name, action='WRITE', iostat=iost) - ! opening file unit - write(file_unit,*) "#x REAL IMAG NORM POTENTIAL" - close(file_unit) - open(file_unit,file=file_name, status='old', position='append', action='WRITE', iostat=iost) - - call printwf_ad_1d(jstate) - write(*,*)"Adiabatic wave function file: "//file_name - - end if - - end do - -elseif(rank == 2) then - ! creating file name - do jstate=1,nstates - - file_unit = 200+jstate - write(file_name,*) jstate - file_name='wf2d.'//trim(adjustl(file_name))//'.dat' - open(file_unit,file=file_name, action='WRITE', iostat=iost) - ! opening file unit - write(file_unit,*) "#x y REAL IMAG NORM POTENTIAL" - close(file_unit) - open(file_unit,file=file_name, status='old', position='append', action='WRITE', iostat=iost) - - call printwf_2d(jstate) - write(*,*)"Diabatic wave function file: "//file_name - - - end do - -elseif(rank == 3) then - ! creating file name - do jstate=1,nstates - - file_unit = 200+jstate - write(file_name,*) jstate - file_name='wf3d.'//trim(adjustl(file_name))//'.dat' - open(file_unit,file=file_name, action='WRITE', iostat=iost) - ! opening file unit - write(file_unit,*) "#x y z REAL IMAG NORM POTENTIAL" - close(file_unit) - open(file_unit,file=file_name, status='old', position='append', action='WRITE', iostat=iost) - - call printwf_3d(jstate) - write(*,*)"Diabatic wave function file: "//file_name - end do - -end if -end if - -!--Open file with energies -select case(run) -case(0) - open(101,file='energies.dat', action='WRITE', iostat=iost) - write(101,*) "# time total energy potential kinetic energy diff norm" - close(101) - open(101,file='energies.dat', status='old', position='append', action='WRITE', iostat=iost) - - !--Writing energies - call update_norm() - select case(rank) - case(1) - call update_total_energy_1d() - case(2) - call update_energy_2d(wf2x(1,:,:)) - case(3) - call update_energy_3d(wf3x(1,:,:,:)) - end select - call printen() -case(1) - do jstate=1,nstates - file_unit=300+jstate - write(file_name,*) jstate - file_name='energies.'//trim(adjustl(file_name))//'.dat' - open(file_unit,file=file_name, action='WRITE', iostat=iost) - write(file_unit,*) "# time total energy potential kinetic energy diff" - close(file_unit) - open(file_unit,file=file_name, status='old', position='append', action='WRITE', iostat=iost) - - !--Writing energies - select case(rank) - case(1) - call update_energy_1d(wfx(1,:)) - case(2) - call update_energy_2d(wf2x(1,:,:)) - case(3) - call update_energy_3d(wf3x(1,:,:,:)) - end select - - call printen_state(jstate) - end do -end select - -!--Open file with field -if (field_coupling) then - file_unit = 102 - file_name = 'field.dat' - open(file_unit,file=file_name, action='WRITE', iostat=iost) - write(file_unit,*) "# time field amplitude" - close(file_unit) - open(file_unit,file=file_name, status='old', position='append', action='WRITE', iostat=iost) - - write(*,'(A,A)') " Electric field file: ", file_name - - call print_field() - -end if - -!--Open file with diabatic populaitons -if ((run==0).and.(nstates>1)) then - - file_unit = 103 - file_name = 'pop_diab.dat' - open(file_unit,file=file_name, action='WRITE', iostat=iost) - write(file_unit,*) "# time diabatic populations (1, 2, 3, ...) norm" - close(file_unit) - open(file_unit,file=file_name, status='old', position='append', action='WRITE', iostat=iost) - write(*,'(A,A)') " Diabatic populations file: ", trim(file_name) - - file_unit = 104 - file_name = 'pop_ad.dat' - open(file_unit,file=file_name, action='WRITE', iostat=iost) - write(file_unit,*) "# time adiabatic populations (1, 2, 3, ...) norm" - close(file_unit) - open(file_unit,file=file_name, status='old', position='append', action='WRITE', iostat=iost) - write(*,'(A,A)') " Adiabatic populations file: ", trim(file_name) - - call print_pop() - -end if - -!closing input.q -close(100) - -write(*,*) - -end subroutine init - -subroutine init_wavepacket() - - real(DP) :: x0, y0, z0, xsigma, ysigma, zsigma, px0, py0, pz0 ! read in input - real(DP) :: prefactor, gauss, momenta, norm ! for generating gaussian wf - integer :: init_state=1 ! read from input, inital state for the dynamics - logical :: gen_init_wf=.true. - character(len=1000) :: line - - namelist /init_wf/x0,y0,z0,xsigma,ysigma,zsigma,px0,py0,pz0,init_state,gen_init_wf - - ! Default values for generated gaussian wavepacket - x0 = (xmax-xmin)/2.0d0+xmin+(xmax-xmin)/10 ! shifted a little bit so that the wave packet is not symmetric - y0 = (ymax-ymin)/2.0d0+ymin+(ymax-ymin)/10 ! shifted a little bit so that the wave packet is not symmetric - z0 = (zmax-zmin)/2.0d0+zmin+(zmax-zmin)/10 ! shifted a little bit so that the wave packet is not symmetric - xsigma = (xmax-x0)/20.0d0 ! 5sigma - 96% of gaussian is on the grid - ysigma = (ymax-y0)/20.0d0 ! 5sigma - 96% of gaussian is on the grid - zsigma = (zmax-z0)/20.0d0 ! 5sigma - 96% of gaussian is on the grid - px0 = 0.0d0 - py0 = 0.0d0 - pz0 = 0.0d0 - - ! reading &init_wf section in the input.q - rewind(100) - read(100, init_wf, iostat=iost) - if (iost.ne.0) then - write(*,*)'ERROR: &init_wf section must be provided in input.q' - backspace(100) - read(100,fmt='(A)') line - write(*,'(A)') ' Invalid line in namelist: '//trim(line) - stop 1 - end if - close(100) - - if (run==1) init_state=1 ! for IT dynamics we always initialize in state 1 as we then copy to the other state - - if ((init_state<1).or.(init_state>nstates)) then - write(*,*) "Initial state is greater than nstates or less than 1" - stop 1 - end if - -if (gen_init_wf) then - write(*,*) "---------" - write(*,*) "Generating initial gaussian wave packet." - - if (run==0) write(*,'(A17,I10)') " initial state: ", init_state - write(*,'(A17,F10.5)') " x0: ", x0 - if (rank>=2) write(*,'(A17,F10.5)') " y0: ", y0 - if (rank>=3) write(*,'(A17,F10.5)') " z0: ", z0 - write(*,'(A17,F10.5)') " xsigma: ", xsigma - if (rank>=2) write(*,'(A17,F10.5)') " ysigma: ", ysigma - if (rank>=3) write(*,'(A17,F10.5)') " zsigma: ", zsigma - write(*,'(A17,F10.5)') " px0: ", px0 - if (rank>=2) write(*,'(A17,F10.5)') " py0: ", py0 - if (rank>=3) write(*,'(A17,F10.5)') " pz0: ", pz0 - - ! normalization prefactor of the gaussian, same value for the whole grid - select case (rank) - case (1) - prefactor = xsigma**(-0.5)*pi**(-0.25) - case (2) - prefactor = (xsigma*ysigma)**(-0.5)*pi**(-0.5) - case (3) - prefactor = (xsigma*ysigma*zsigma)**(-0.5)*pi**(-0.75) - end select - - do i=1, xngrid - select case (rank) - case (1) - ! Gaussian part of the wave packet depending only on positions - gauss = prefactor * dexp(-(x(i)-x0)**2/(2*xsigma**2)) - ! momentum calculation p0*(x-x0) - momenta = px0*(x(i)-x0) - ! whole imaginary wf - wfx(init_state,i) = dcmplx(gauss * dcos(momenta), gauss * dsin(momenta)) - ! for the imag time, I create the came wave packet for all states - if (run==1 .and. nstates>=2) then - do jstate=1,nstates - wfx(jstate,i) = wfx(init_state,i) - end do - end if - - case (2) - do j=1, yngrid - ! Gaussian part of the wave packet depending only on positions - gauss = prefactor * dexp(-(x(i)-x0)**2/(2*xsigma**2) -(y(j)-y0)**2/(2*ysigma**2)) - ! momentum calculation p0*(x-x0) - momenta = px0*(x(i)-x0) + py0*(y(j)-y0) - ! whole imaginary wf - wf2x(init_state,i,j) = dcmplx(gauss * dcos(momenta), gauss * dsin(momenta)) - - ! for the imag time, I create the came wave packet for all states - if (run==1 .and. nstates>=2) then - do jstate=1,nstates - wf2x(jstate,i,j) = wf2x(init_state,i,j) - end do - end if - - end do - - case (3) - do j=1, yngrid - do k=1, zngrid - ! Gaussian part of the wave packet depending only on positions - gauss = prefactor * dexp(-(x(i)-x0)**2/(2*xsigma**2)-(y(j)-y0)**2/(2*ysigma**2)-(z(k)-z0)**2/(2*zsigma**2)) - ! momentum calculation p0*(x-x0) - momenta = px0*(x(i)-x0) + py0*(y(j)-y0) + pz0*(z(k)-z0) - ! whole imaginary wf - wf3x(init_state,i,j,k) = dcmplx(gauss * dcos(momenta), gauss * dsin(momenta)) - - ! for the imag time, I create the came wave packet for all states - if (run==1 .and. nstates>=2) then - do jstate=1,nstates - wf3x(jstate,i,j,k) = wf3x(init_state,i,j,k) + + + !--Generating wavepacket + call init_wavepacket() + + !--Calculating adiabatic wf + if ((run==0).and.(nstates>1)) call wf_adiab_trans() + + !--Initializing EF + if (exact_factor) call init_ef() + + !--Printing of WF + if (print_wf) then + write(*, *) "---------" + + if(rank == 1) then + ! creating file name + do jstate = 1, nstates + + file_unit = 200 + jstate + write(file_name, *) jstate + file_name = 'wf1d.' // trim(adjustl(file_name)) // '.dat' + open(file_unit, file = file_name, action = 'WRITE', iostat = iost) + ! opening file unit + write(file_unit, *) "#x REAL IMAG NORM POTENTIAL" + close(file_unit) + open(file_unit, file = file_name, status = 'old', position = 'append', action = 'WRITE', iostat = iost) + + call printwf_1d(jstate) + write(*, *)"Diabatic wave function file: " // file_name + + + ! printing adiabatic + if ((run==0).and.(nstates>1)) then + file_unit = 400 + jstate + write(file_name, *) jstate + file_name = 'wf1d_ad.' // trim(adjustl(file_name)) // '.dat' + open(file_unit, file = file_name, action = 'WRITE', iostat = iost) + ! opening file unit + write(file_unit, *) "#x REAL IMAG NORM POTENTIAL" + close(file_unit) + open(file_unit, file = file_name, status = 'old', position = 'append', action = 'WRITE', iostat = iost) + + call printwf_ad_1d(jstate) + write(*, *)"Adiabatic wave function file: " // file_name + + end if + end do - end if - - end do - end do - end select - end do - - ! printing norm of generated wf, it is probably point less since I normalize later - ! but just to check we have a correct initial guess - select case(rank) - case(1) - norm = braket_1d(wfx(init_state,:), wfx(init_state,:)) - case(2) - norm = braket_2d(wf2x(init_state,:,:), wf2x(init_state,:,:)) - case(3) - norm = braket_3d(wf3x(init_state,:,:,:), wf3x(init_state,:,:,:)) - end select - write(*,'(A17,F10.5)') " norm: ", norm - -else - write(*,*) "WF will be read from wf.chk file." - open(666,file='wf.chk', status='OLD', action='READ',delim='APOSTROPHE', iostat=iost) - if (iost.ne.0) then - write(*,*)'ERROR: wf.chk file must be provided' - write(*,*) iost - stop 1 - end if - - !Procedure for loading WF from file - read(666,*) !two empty lines - read(666,*) - if(rank == 1) read(666,*)wfx(init_state,:) - if(rank == 2) read(666,*)wf2x(init_state,:,:) - if(rank == 3) read(666,*)wf3x(init_state,:,:,:) - close(666) -end if - -!Normalize wf -if(run==1) then - do jstate=1,nstates - if(rank == 1) call normalize_1d(wfx(jstate,:)) - if(rank == 2) call normalize_2d(wf2x(jstate,:,:)) - if(rank == 3) call normalize_3d(wf3x(jstate,:,:,:)) - end do -else if (run==0) then - if(rank == 1) call normalize_1d(wfx(init_state,:)) - if(rank == 2) call normalize_2d(wf2x(init_state,:,:)) - if(rank == 3) call normalize_3d(wf3x(init_state,:,:,:)) -end if - -end subroutine - -subroutine read_dipole_coupling() - - integer :: istate, jstate - logical :: file_exists - - do istate=1,nstates - do jstate=1,nstates - - write(file_name,'(I1,A,I1)') istate,".",jstate - file_name='dipole_coup.'//trim(adjustl(file_name))//'.dat' - inquire(file=file_name, exist=file_exists) - - if (file_exists) then - file_unit = 400 - open(file_unit,file=file_name, status='OLD', action='READ',delim='APOSTROPHE', iostat=iost) - read(file_unit,*) dipole_coupling(istate,jstate,:) - close(file_unit) - write(*,'(a,i1,a,i1,a)') " * = read from file" - else - write(*,'(a,i1,a,i1,a)') " * = 0" - dipole_coupling(istate,jstate,:) = 0.0d0 + + elseif(rank == 2) then + ! creating file name + do jstate = 1, nstates + + file_unit = 200 + jstate + write(file_name, *) jstate + file_name = 'wf2d.' // trim(adjustl(file_name)) // '.dat' + open(file_unit, file = file_name, action = 'WRITE', iostat = iost) + ! opening file unit + write(file_unit, *) "#x y REAL IMAG NORM POTENTIAL" + close(file_unit) + open(file_unit, file = file_name, status = 'old', position = 'append', action = 'WRITE', iostat = iost) + + call printwf_2d(jstate) + write(*, *)"Diabatic wave function file: " // file_name + + end do + + elseif(rank == 3) then + ! creating file name + do jstate = 1, nstates + + file_unit = 200 + jstate + write(file_name, *) jstate + file_name = 'wf3d.' // trim(adjustl(file_name)) // '.dat' + open(file_unit, file = file_name, action = 'WRITE', iostat = iost) + ! opening file unit + write(file_unit, *) "#x y z REAL IMAG NORM POTENTIAL" + close(file_unit) + open(file_unit, file = file_name, status = 'old', position = 'append', action = 'WRITE', iostat = iost) + + call printwf_3d(jstate) + write(*, *)"Diabatic wave function file: " // file_name + end do + + end if end if - end do - end do -end subroutine + !--Open file with energies + select case(run) + case(0) + open(101, file = 'energies.dat', action = 'WRITE', iostat = iost) + write(101, *) "# time total energy potential kinetic energy diff norm" + close(101) + open(101, file = 'energies.dat', status = 'old', position = 'append', action = 'WRITE', iostat = iost) + + !--Writing energies + call update_norm() + select case(rank) + case(1) + call update_total_energy_1d() + case(2) + call update_energy_2d(wf2x(1, :, :)) + case(3) + call update_energy_3d(wf3x(1, :, :, :)) + end select + call printen() + case(1) + do jstate = 1, nstates + file_unit = 300 + jstate + write(file_name, *) jstate + file_name = 'energies.' // trim(adjustl(file_name)) // '.dat' + open(file_unit, file = file_name, action = 'WRITE', iostat = iost) + write(file_unit, *) "# time total energy potential kinetic energy diff" + close(file_unit) + open(file_unit, file = file_name, status = 'old', position = 'append', action = 'WRITE', iostat = iost) + + !--Writing energies + select case(rank) + case(1) + call update_energy_1d(wfx(1, :)) + case(2) + call update_energy_2d(wf2x(1, :, :)) + case(3) + call update_energy_3d(wf3x(1, :, :, :)) + end select + + call printen_state(jstate) + end do + end select + + !--Open file with field + if (field_coupling) then + file_unit = 102 + file_name = 'field.dat' + open(file_unit, file = file_name, action = 'WRITE', iostat = iost) + write(file_unit, *) "# time field amplitude" + close(file_unit) + open(file_unit, file = file_name, status = 'old', position = 'append', action = 'WRITE', iostat = iost) + + write(*, '(A,A)') " Electric field file: ", file_name + + call print_field() -subroutine read_H1() + end if + + ! open autocorr file and save initial wave function and initial value of S + if (autocorr) then + file_unit = 105 + file_name = 'autocorr_function.dat' + open(file_unit, file = file_name, action = 'WRITE', iostat = iost) + write(file_unit, *) "# time Re[S(t)] Im[S(t)]" + close(file_unit) + open(file_unit, file = file_name, status = 'old', position = 'append', action = 'WRITE', iostat = iost) + + write(*, '(A,A)') " Autocorrelation fucntion file: ", file_name + + ! saving initial wave function + select case(rank) + case(1) + wfx0 = wfx(:, :) + case(2) + wf2x0 = wf2x(:, :, :) + case(3) + wf3x0 = wf3x(:, :, :, :) + end select + + ! calulating autocorrelation function and printing + call calc_autocorr(0) + call print_autocorr(0) + + end if + + !--Open file with diabatic populaitons + if ((run==0).and.(nstates>1)) then - integer :: istate, jstate - logical :: file_exists + file_unit = 103 + file_name = 'pop_diab.dat' + open(file_unit, file = file_name, action = 'WRITE', iostat = iost) + write(file_unit, *) "# time diabatic populations (1, 2, 3, ...) norm" + close(file_unit) + open(file_unit, file = file_name, status = 'old', position = 'append', action = 'WRITE', iostat = iost) + write(*, '(A,A)') " Diabatic populations file: ", trim(file_name) - do istate=1,nstates - do jstate=1,nstates + file_unit = 104 + file_name = 'pop_ad.dat' + open(file_unit, file = file_name, action = 'WRITE', iostat = iost) + write(file_unit, *) "# time adiabatic populations (1, 2, 3, ...) norm" + close(file_unit) + open(file_unit, file = file_name, status = 'old', position = 'append', action = 'WRITE', iostat = iost) + write(*, '(A,A)') " Adiabatic populations file: ", trim(file_name) - write(file_name,'(I1,A,I1)') istate,".",jstate - file_name='H.'//trim(adjustl(file_name))//'.dat' - inquire(file=file_name, exist=file_exists) + call print_pop() - if (file_exists) then - file_unit = 400 - open(file_unit,file=file_name, status='OLD', action='READ',delim='APOSTROPHE', iostat=iost) - read(file_unit,*) H1(istate,jstate,:) - close(file_unit) + end if + + !closing input.q + close(100) + + write(*, *) + + end subroutine init + + subroutine init_wavepacket() + + real(DP) :: x0, y0, z0, xsigma, ysigma, zsigma, px0, py0, pz0 ! read in input + real(DP) :: prefactor, gauss, momenta, norm ! for generating gaussian wf + integer :: init_state = 1 ! read from input, inital state for the dynamics + logical :: gen_init_wf = .true. + character(len = 1000) :: line + + namelist /init_wf/x0, y0, z0, xsigma, ysigma, zsigma, px0, py0, pz0, init_state, gen_init_wf + + ! Default values for generated gaussian wavepacket + x0 = (xmax - xmin) / 2.0d0 + xmin + (xmax - xmin) / 10 ! shifted a little bit so that the wave packet is not symmetric + y0 = (ymax - ymin) / 2.0d0 + ymin + (ymax - ymin) / 10 ! shifted a little bit so that the wave packet is not symmetric + z0 = (zmax - zmin) / 2.0d0 + zmin + (zmax - zmin) / 10 ! shifted a little bit so that the wave packet is not symmetric + xsigma = (xmax - x0) / 20.0d0 ! 5sigma - 96% of gaussian is on the grid + ysigma = (ymax - y0) / 20.0d0 ! 5sigma - 96% of gaussian is on the grid + zsigma = (zmax - z0) / 20.0d0 ! 5sigma - 96% of gaussian is on the grid + px0 = 0.0d0 + py0 = 0.0d0 + pz0 = 0.0d0 + + ! reading &init_wf section in the input.q + rewind(100) + read(100, init_wf, iostat = iost) + if (iost.ne.0) then + write(*, *)'ERROR: &init_wf section must be provided in input.q' + backspace(100) + read(100, fmt = '(A)') line + write(*, '(A)') ' Invalid line in namelist: ' // trim(line) + stop 1 + end if + close(100) + + if (run==1) init_state = 1 ! for IT dynamics we always initialize in state 1 as we then copy to the other state + + if ((init_state<1).or.(init_state>nstates)) then + write(*, *) "Initial state is greater than nstates or less than 1" + stop 1 + end if + + if (gen_init_wf) then + write(*, *) "---------" + write(*, *) "Generating initial gaussian wave packet." + + if (run==0) write(*, '(A17,I10)') " initial state: ", init_state + write(*, '(A17,F10.5)') " x0: ", x0 + if (rank>=2) write(*, '(A17,F10.5)') " y0: ", y0 + if (rank>=3) write(*, '(A17,F10.5)') " z0: ", z0 + write(*, '(A17,F10.5)') " xsigma: ", xsigma + if (rank>=2) write(*, '(A17,F10.5)') " ysigma: ", ysigma + if (rank>=3) write(*, '(A17,F10.5)') " zsigma: ", zsigma + write(*, '(A17,F10.5)') " px0: ", px0 + if (rank>=2) write(*, '(A17,F10.5)') " py0: ", py0 + if (rank>=3) write(*, '(A17,F10.5)') " pz0: ", pz0 + + ! normalization prefactor of the gaussian, same value for the whole grid + select case (rank) + case (1) + prefactor = xsigma**(-0.5) * pi**(-0.25) + case (2) + prefactor = (xsigma * ysigma)**(-0.5) * pi**(-0.5) + case (3) + prefactor = (xsigma * ysigma * zsigma)**(-0.5) * pi**(-0.75) + end select + + do i = 1, xngrid + select case (rank) + case (1) + ! Gaussian part of the wave packet depending only on positions + gauss = prefactor * dexp(-(x(i) - x0)**2 / (2 * xsigma**2)) + ! momentum calculation p0*(x-x0) + momenta = px0 * (x(i) - x0) + ! whole imaginary wf + wfx(init_state, i) = dcmplx(gauss * dcos(momenta), gauss * dsin(momenta)) + ! for the imag time, I create the came wave packet for all states + if (run==1 .and. nstates>=2) then + do jstate = 1, nstates + wfx(jstate, i) = wfx(init_state, i) + end do + end if + + case (2) + do j = 1, yngrid + ! Gaussian part of the wave packet depending only on positions + gauss = prefactor * dexp(-(x(i) - x0)**2 / (2 * xsigma**2) - (y(j) - y0)**2 / (2 * ysigma**2)) + ! momentum calculation p0*(x-x0) + momenta = px0 * (x(i) - x0) + py0 * (y(j) - y0) + ! whole imaginary wf + wf2x(init_state, i, j) = dcmplx(gauss * dcos(momenta), gauss * dsin(momenta)) + + ! for the imag time, I create the came wave packet for all states + if (run==1 .and. nstates>=2) then + do jstate = 1, nstates + wf2x(jstate, i, j) = wf2x(init_state, i, j) + end do + end if + + end do + + case (3) + do j = 1, yngrid + do k = 1, zngrid + ! Gaussian part of the wave packet depending only on positions + gauss = prefactor * dexp(-(x(i) - x0)**2 / (2 * xsigma**2) - (y(j) - y0)**2 / (2 * ysigma**2) - & + (z(k) - z0)**2 / (2 * zsigma**2)) + ! momentum calculation p0*(x-x0) + momenta = px0 * (x(i) - x0) + py0 * (y(j) - y0) + pz0 * (z(k) - z0) + ! whole imaginary wf + wf3x(init_state, i, j, k) = dcmplx(gauss * dcos(momenta), gauss * dsin(momenta)) + + ! for the imag time, I create the came wave packet for all states + if (run==1 .and. nstates>=2) then + do jstate = 1, nstates + wf3x(jstate, i, j, k) = wf3x(init_state, i, j, k) + end do + end if + + end do + end do + end select + end do + + ! printing norm of generated wf, it is probably point less since I normalize later + ! but just to check we have a correct initial guess + select case(rank) + case(1) + norm = braket_1d(wfx(init_state, :), wfx(init_state, :)) + case(2) + norm = braket_2d(wf2x(init_state, :, :), wf2x(init_state, :, :)) + case(3) + norm = braket_3d(wf3x(init_state, :, :, :), wf3x(init_state, :, :, :)) + end select + write(*, '(A17,F10.5)') " norm: ", norm - write(*,'(a,i1,a,i1,a)') " * = read from file" else - if (jstate==istate) then - write(*,'(a,i1,a,i1,a)') "ERROR: H.",istate,".", jstate,".dat not found!" - stop 1 - end if - write(*,'(a,i1,a,i1,a)') " * = 0" - H1(istate,jstate,:) = 0.0d0 + write(*, *) "WF will be read from wf.chk file." + open(666, file = 'wf.chk', status = 'OLD', action = 'READ', delim = 'APOSTROPHE', iostat = iost) + if (iost.ne.0) then + write(*, *)'ERROR: wf.chk file must be provided' + write(*, *) iost + stop 1 + end if + + !Procedure for loading WF from file + read(666, *) !two empty lines + read(666, *) + if(rank == 1) read(666, *)wfx(init_state, :) + if(rank == 2) read(666, *)wf2x(init_state, :, :) + if(rank == 3) read(666, *)wf3x(init_state, :, :, :) + close(666) + end if + + !Normalize wf + if(run==1) then + do jstate = 1, nstates + if(rank == 1) call normalize_1d(wfx(jstate, :)) + if(rank == 2) call normalize_2d(wf2x(jstate, :, :)) + if(rank == 3) call normalize_3d(wf3x(jstate, :, :, :)) + end do + else if (run==0) then + if(rank == 1) call normalize_1d(wfx(init_state, :)) + if(rank == 2) call normalize_2d(wf2x(init_state, :, :)) + if(rank == 3) call normalize_3d(wf3x(init_state, :, :, :)) end if - end do - end do -end subroutine + end subroutine + + subroutine read_dipole_coupling() + + integer :: istate, jstate + logical :: file_exists + + do istate = 1, nstates + do jstate = 1, nstates + + write(file_name, '(I1,A,I1)') istate, ".", jstate + file_name = 'dipole_coup.' // trim(adjustl(file_name)) // '.dat' + inquire(file = file_name, exist = file_exists) + + if (file_exists) then + file_unit = 400 + open(file_unit, file = file_name, status = 'OLD', action = 'READ', delim = 'APOSTROPHE', iostat = iost) + read(file_unit, *) dipole_coupling(istate, jstate, :) + close(file_unit) + write(*, '(a,i1,a,i1,a)') " * = read from file" + else + write(*, '(a,i1,a,i1,a)') " * = 0" + dipole_coupling(istate, jstate, :) = 0.0d0 + end if + end do + end do + + end subroutine + + subroutine read_H1() + + integer :: istate, jstate + logical :: file_exists + + do istate = 1, nstates + do jstate = 1, nstates + + write(file_name, '(I1,A,I1)') istate, ".", jstate + file_name = 'H.' // trim(adjustl(file_name)) // '.dat' + inquire(file = file_name, exist = file_exists) + + if (file_exists) then + file_unit = 400 + open(file_unit, file = file_name, status = 'OLD', action = 'READ', delim = 'APOSTROPHE', iostat = iost) + read(file_unit, *) H1(istate, jstate, :) + close(file_unit) + + write(*, '(a,i1,a,i1,a)') " * = read from file" + else + if (jstate==istate) then + write(*, '(a,i1,a,i1,a)') "ERROR: H.", istate, ".", jstate, ".dat not found!" + stop 1 + end if + write(*, '(a,i1,a,i1,a)') " * = 0" + H1(istate, jstate, :) = 0.0d0 + end if + end do + end do + + end subroutine end module diff --git a/src/qdyn.F90 b/src/qdyn.F90 index a933905..d23ca1a 100644 --- a/src/qdyn.F90 +++ b/src/qdyn.F90 @@ -88,6 +88,12 @@ program qdyn end if + !calculate and print autocorrelation function + if (autocorr) then + call calc_autocorr(n) + call print_autocorr(n) + end if + ! calculate and print exact factorization if (exact_factor) then !calculate GI exact factorization quantites and print them diff --git a/src/utils.F90 b/src/utils.F90 index 784004a..bc62da8 100644 --- a/src/utils.F90 +++ b/src/utils.F90 @@ -438,6 +438,30 @@ subroutine wf_adiab_trans() end subroutine wf_adiab_trans + !=== AUTOCORRELATION FUNCTION AND SPECTRUM ===! + subroutine calc_autocorr(index) + ! calculating the autocorrelation function for a given time + integer, intent(in) :: index + integer :: i + + ! calculating the autocorrelation function + do i = 1, nstates + select case(rank) + case(1) + ! 1D case + autocorr_func(index) = autocorr_func(index) + braket_1d(wfx0(i, :), wfx(i, :)) + case(2) + ! 2D case + autocorr_func(index) = autocorr_func(index) + braket_2d(wf2x0(i, :, :), wf2x(i, :, :)) + case(3) + ! 3D case + autocorr_func(index) = autocorr_func(index) + braket_3d(wf3x0(i, :, :, :), wf3x(i, :, :, :)) + end select + end do + + end subroutine calc_autocorr + + !=== PRINTING ===! subroutine printwf_1d(state) @@ -561,6 +585,15 @@ subroutine print_field() end subroutine + subroutine print_autocorr(index) + ! printing at the end of the simulation, not throughout the simulation + ! we rather store the big array because we might want to calculate the spectrum in QDyn later + integer, intent(in) :: index + + write(105, '(F10.3,F14.9,F14.9)') time, real(autocorr_func(index)), imag(autocorr_func(index)) + + end subroutine + subroutine print_pop() call update_pop() diff --git a/src/vars.F90 b/src/vars.F90 index 00c5a8d..93c64f2 100644 --- a/src/vars.F90 +++ b/src/vars.F90 @@ -24,6 +24,12 @@ module mod_vars logical :: field_coupling = .false. real(DP) :: field_on = 0.0d0, field_off ! turning on and off field character(len = 9000) :: field = '' + !-autocorrelation function for spectrum calculation + logical :: autocorr = .false. + complex(DP), dimension(:), allocatable :: autocorr_func + complex(DP), dimension(:, :), allocatable :: wfx0 ! initial wave function for autocorrelation function + complex(DP), dimension(:, :, :), allocatable :: wf2x0 ! initial wave function for autocorrelation function + complex(DP), dimension(:, :, :, :), allocatable :: wf3x0 ! initial wave function for autocorrelation function !-exact factorization logical :: exact_factor = .false. character(len = 2) :: ef_gauge = 'A0' ! possible gauges: 'S0' (zero nuclear phase), 'A0' (zero TDVP) @@ -63,7 +69,7 @@ module mod_vars xmin, xmax, ymin, ymax, zmin, zmax, mass_x, mass_y, mass_z, nstates, print_wf namelist /it/ pot, analytic, project_rot namelist /rt/ pot, analytic, field_coupling, field, field_on, field_off, norm_thresh, & - exact_factor, ef_gauge, ef_zero + exact_factor, ef_gauge, ef_zero, autocorr !TODO: rt analytic will not be use probably CONTAINS @@ -292,10 +298,17 @@ subroutine check() end if else if (run == 0) then - write(*, *) "Field: OFF" + write(*, *) "Electric field: OFF" end if end if + !autocorrelation function + if (autocorr) then + write(*, *) "Autocorrelation function: ON" + else + write(*, *) "Autocorrelation function: OFF" + end if + !projecting out rotated wf if (project_rot .and. (run == 1) .and. (nstates>1)) then write(*, *) "Projecting out also 90 degrees rotated wavefunctions due to numeric instabilities" diff --git a/tests/EF_LaserPulse_OH_1D/qdyn.out b/tests/EF_LaserPulse_OH_1D/qdyn.out index 80790a6..f6c0e92 100644 --- a/tests/EF_LaserPulse_OH_1D/qdyn.out +++ b/tests/EF_LaserPulse_OH_1D/qdyn.out @@ -20,6 +20,7 @@ Field on at 0.00 a.t.u. Field off at 4135.00 a.t.u. |E(t)| = 0.0715*sin(3.141592653589793*t/4135)**2*cos(0.17346*t) + Autocorrelation function: OFF Norm conservation threshold (norm_thresh) set to 0.10000000 ### Initialization ### diff --git a/tests/IT_HarmOsc_1D/qdyn.out b/tests/IT_HarmOsc_1D/qdyn.out index 0458ea1..0329142 100644 --- a/tests/IT_HarmOsc_1D/qdyn.out +++ b/tests/IT_HarmOsc_1D/qdyn.out @@ -13,6 +13,7 @@ Potential: analytic Number of states: 10 Printing WF: OFF + Autocorrelation function: OFF Projecting out also 90 degrees rotated wavefunctions due to numeric instabilities ### Initialization ### diff --git a/tests/IT_HarmOsc_1D_project_rot/qdyn.out b/tests/IT_HarmOsc_1D_project_rot/qdyn.out index 35e4de7..e75ef95 100644 --- a/tests/IT_HarmOsc_1D_project_rot/qdyn.out +++ b/tests/IT_HarmOsc_1D_project_rot/qdyn.out @@ -13,6 +13,7 @@ Potential: analytic Number of states: 10 Printing WF: OFF + Autocorrelation function: OFF ### Initialization ### Potential: 0.005*(x)**2 diff --git a/tests/IT_HarmOsc_2D_asym/qdyn.out b/tests/IT_HarmOsc_2D_asym/qdyn.out index 709d781..1db297e 100644 --- a/tests/IT_HarmOsc_2D_asym/qdyn.out +++ b/tests/IT_HarmOsc_2D_asym/qdyn.out @@ -16,6 +16,7 @@ Potential: analytic Number of states: 10 Printing WF: OFF + Autocorrelation function: OFF Projecting out also 90 degrees rotated wavefunctions due to numeric instabilities ### Initialization ### diff --git a/tests/IT_HarmOsc_2D_sym/qdyn.out b/tests/IT_HarmOsc_2D_sym/qdyn.out index 25f14d2..df1b192 100644 --- a/tests/IT_HarmOsc_2D_sym/qdyn.out +++ b/tests/IT_HarmOsc_2D_sym/qdyn.out @@ -16,6 +16,7 @@ Potential: analytic Number of states: 10 Printing WF: OFF + Autocorrelation function: OFF Projecting out also 90 degrees rotated wavefunctions due to numeric instabilities ### Initialization ### diff --git a/tests/IT_HarmOsc_3D_asym/qdyn.out b/tests/IT_HarmOsc_3D_asym/qdyn.out index 38de5c1..41d36bf 100644 --- a/tests/IT_HarmOsc_3D_asym/qdyn.out +++ b/tests/IT_HarmOsc_3D_asym/qdyn.out @@ -19,6 +19,7 @@ Potential: analytic Number of states: 10 Printing WF: OFF + Autocorrelation function: OFF Projecting out also 90 degrees rotated wavefunctions due to numeric instabilities ### Initialization ### diff --git a/tests/IT_HarmOsc_3D_spherical/qdyn.out b/tests/IT_HarmOsc_3D_spherical/qdyn.out index 26babde..1364fa1 100644 --- a/tests/IT_HarmOsc_3D_spherical/qdyn.out +++ b/tests/IT_HarmOsc_3D_spherical/qdyn.out @@ -19,6 +19,7 @@ Potential: analytic Number of states: 12 Printing WF: OFF + Autocorrelation function: OFF Projecting out also 90 degrees rotated wavefunctions due to numeric instabilities ### Initialization ### diff --git a/tests/IT_HarmOsc_3D_sym/qdyn.out b/tests/IT_HarmOsc_3D_sym/qdyn.out index ab3bc0d..46dfd4d 100644 --- a/tests/IT_HarmOsc_3D_sym/qdyn.out +++ b/tests/IT_HarmOsc_3D_sym/qdyn.out @@ -19,6 +19,7 @@ Potential: analytic Number of states: 10 Printing WF: OFF + Autocorrelation function: OFF Projecting out also 90 degrees rotated wavefunctions due to numeric instabilities ### Initialization ### diff --git a/tests/IT_Morse_1D/qdyn.out b/tests/IT_Morse_1D/qdyn.out index 354d0ea..9c18c16 100644 --- a/tests/IT_Morse_1D/qdyn.out +++ b/tests/IT_Morse_1D/qdyn.out @@ -13,6 +13,7 @@ Potential: analytic Number of states: 10 Printing WF: OFF + Autocorrelation function: OFF Projecting out also 90 degrees rotated wavefunctions due to numeric instabilities ### Initialization ### diff --git a/tests/RT_3state_Tully1_1D/qdyn.out b/tests/RT_3state_Tully1_1D/qdyn.out index 484fd43..b0059c5 100644 --- a/tests/RT_3state_Tully1_1D/qdyn.out +++ b/tests/RT_3state_Tully1_1D/qdyn.out @@ -13,7 +13,8 @@ Potential: file Number of states: 3 Printing WF: OFF - Field: OFF + Electric field: OFF + Autocorrelation function: OFF Norm conservation threshold (norm_thresh) set to 0.10000000 ### Initialization ### diff --git a/tests/RT_Autocorrelation_OH_1D/H.1.1.dat b/tests/RT_Autocorrelation_OH_1D/H.1.1.dat new file mode 100644 index 0000000..880bfda --- /dev/null +++ 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-0.493556105 0.321025365 + 14999.500 -0.509997393 0.291012505 + 15000.000 -0.524617729 0.260169338 diff --git a/tests/RT_Autocorrelation_OH_1D/check_autocorr.py b/tests/RT_Autocorrelation_OH_1D/check_autocorr.py new file mode 100644 index 0000000..8c45bae --- /dev/null +++ b/tests/RT_Autocorrelation_OH_1D/check_autocorr.py @@ -0,0 +1,100 @@ +import numpy as np +from scipy.signal import find_peaks +from os.path import exists + +from numpy import genfromtxt, max, abs + +### inputs +S_thresh = 1e-5 # threshold for the populations std +spec_thres = 1e-3 # threshold for the spectrum + +### checking files +# reading calculated data +input_file = 'autocorr_function.dat' +if not exists(input_file): + print(f'ERROR: {input_file:s} not found!') + exit(1) +S = genfromtxt(input_file).T + +# reading reference data +input_file = 'autocorr_function_ref.dat' +if not exists(input_file): + print(f'ERROR: {input_file:s} not found!') + exit(1) +S_ref = genfromtxt(input_file).T + +# calculating standard deviation +S_std = max(abs(S[1:] - S_ref[1:])) + +### spectrum +t = S[0] +S = S[1] + 1j * S[2] + +t = np.concatenate([-t[1:][::-1], t]) +S = np.concatenate([np.conjugate(S[1:][::-1]), S]) + +# damping +S *= np.exp(-t ** 2 / (2 * 3500 ** 2)) + +# fft +spectrum = np.fft.ifft(S) +freq = 2 * np.pi * np.fft.fftfreq(len(t), d=t[1] - t[0]) + +# reoreder spectrum and frequency +freq = np.fft.fftshift(freq) +spectrum = np.fft.fftshift(spectrum) + +# squared values +spectrum = np.abs(spectrum) ** 2 + +# locate all maxima in the spectrum +peaks, _ = find_peaks(np.abs(spectrum), height=0.00000001) + +# reference energies got from imaginary time dynamics +ref = [-0.16074056, -0.14462691, -0.12923272, -0.11456857, -0.10064745, -0.08748475, + -0.07509838, -0.06350902, -0.05274048, -0.0428203, -0.03378056, -0.02565916, + -0.01850162, -0.01236403, -0.00731806, -0.00346031, -0.0009334] + +spec_diff = np.max([abs(freq[peak]-ref[i]) for i, peak in enumerate(peaks)]) + +### deciding result +if (S_std < S_thresh) and (spec_diff < spec_thres): + result = True +else: + result = False + +# printing result: True/False +print(result) + + +exit() + +# get autocorrelation functions + + + +sigma = 3500 + +data = np.genfromtxt('autocorr_function.dat').T +t = data[0] +S = data[1] + 1j * data[2] + +t = np.concatenate([-t[1:][::-1], t]) +S = np.concatenate([np.conjugate(S[1:][::-1]), S]) + +# damping +S *= np.exp(-t ** 2 / (2 * sigma ** 2)) + +spectrum = np.fft.ifft(S) +freq = 2 * np.pi * np.fft.fftfreq(len(t), d=t[1] - t[0]) + +# reoreder spectrum and frequency +freq = np.fft.fftshift(freq) +spectrum = np.fft.fftshift(spectrum) + +# squared values +spectrum = np.abs(spectrum) ** 2 + +# locate all maxima in the spectrum +peaks, _ = find_peaks(np.abs(spectrum), height=0.00000001) +print("Peaks found at frequencies:", freq[peaks]) diff --git a/tests/RT_Autocorrelation_OH_1D/input.q b/tests/RT_Autocorrelation_OH_1D/input.q new file mode 100644 index 0000000..791e931 --- /dev/null +++ b/tests/RT_Autocorrelation_OH_1D/input.q @@ -0,0 +1,26 @@ +&general + dynamics = 'rt' + nstep = 30000 + dt = 0.5 + dtwrite = 5000.0 + !dtwrite = 1000.0 + xngrid = 512 + xmin = 1.0 + xmax = 5.0 + mass_x = 1728.256714 + nstates = 2 + print_wf = .false. + rank = 1 +/ + +&init_wf + init_state = 1 + gen_init_wf = .true. + x0 = 2.5 + xsigma = 0.15 +/ + +&rt + analytic = .false. + autocorr= .true. +/ diff --git a/tests/RT_Autocorrelation_OH_1D/qdyn.out b/tests/RT_Autocorrelation_OH_1D/qdyn.out new file mode 100644 index 0000000..4997991 --- /dev/null +++ b/tests/RT_Autocorrelation_OH_1D/qdyn.out @@ -0,0 +1,45 @@ + ====== Qdyn ===== + + ### Reading input ### + * REAL TIME PROPAGATION * + Time step: 0.50000 a.u. + Number of steps: 30000 + Total time: 15000.00 a.u. + Grid size in x: 512 + Number of dimensions: 1 + Number of steps: 30000 + xmin: 1.0000 a.u. + xmax: 5.0000 a.u. + Potential: file + Number of states: 2 + Printing WF: OFF + Electric field: OFF + Autocorrelation function: ON + Norm conservation threshold (norm_thresh) set to 0.10000000 + + ### Initialization ### + Diabatic electronic Hamiltonian (H_el) read from files (H.i.j.dat) + * = read from file + * = 0 + * = 0 + * = read from file + Adiabatic energies and transformation matrix U calculated. + Time-independent problem, exp(H_el) built. + --------- + Generating initial gaussian wave packet. + initial state: 1 + x0: 2.50000 + xsigma: 0.15000 + px0: 0.00000 + norm: 1.00000 + Autocorrelation fucntion file: autocorr_function.dat + Diabatic populations file: pop_diab.dat + Adiabatic populations file: pop_ad.dat + + + ### Propagation ### + +Step: 10000 ; 5000.0 a.u.; E= -0.109188077 a.u.; norm=1.0000000 +Step: 20000 ; 10000.0 a.u.; E= -0.109187895 a.u.; norm=1.0000000 +Step: 30000 ; 15000.0 a.u.; E= -0.109188060 a.u.; norm=1.0000000 + JOB DONE. diff --git a/tests/RT_Autocorrelation_OH_1D/results.dat b/tests/RT_Autocorrelation_OH_1D/results.dat new file mode 100644 index 0000000..859b8e8 --- /dev/null +++ b/tests/RT_Autocorrelation_OH_1D/results.dat @@ -0,0 +1 @@ +Test passed - autocorrelation function and spectrum match the reference. diff --git a/tests/RT_Autocorrelation_OH_1D/test.sh b/tests/RT_Autocorrelation_OH_1D/test.sh new file mode 100755 index 0000000..a3c3113 --- /dev/null +++ b/tests/RT_Autocorrelation_OH_1D/test.sh @@ -0,0 +1,67 @@ +#!/bin/bash + +# removing SKIP and ERROR files +if [[ -f ERROR ]] +then + rm ERROR +fi + +if [[ -f SKIP ]] +then + rm SKIP +fi + +# checking python3 +if [[ -z $(which python3) ]] +then + echo -e "\nERROR: python3 command not evailable! Skipping!\n" + touch ../SKIP + touch SKIP + exit +fi + +# checking numpy +if [[ -z $(pip3 list | grep numpy) ]] +then + echo -e "\nERROR: numpy package in python 3 not found.\nAvailable packagaes are: \n$(pip3 list)" + touch ../SKIP + touch SKIP + exit +fi + +# checking scipy +if [[ -z $(pip3 list | grep scipy) ]] +then + echo -e "\nERROR: scipy package in python 3 not found.\nAvailable packagaes are: \n$(pip3 list)" + touch ../SKIP + touch SKIP + exit +fi + +echo "Time:" +time qdyn > qdyn.out + +echo + +test_result=$(python3 check_autocorr.py) + +if [[ $test_result == "True" ]] +then + echo "Test passed - autocorrelation function and spectrum match the reference." > results.dat +elif [[ $test_result == "False" ]] +then + echo "Test failed - autocorrelation function and spectrum don't match the reference." > results.dat +else + echo "Test failed - error in python script, it prints '$test_result' instead of True or False." > results.dat +fi + +rm energies.dat pop_ad.dat pop_diab.dat autocorr_function.dat + +cat results.dat + +if [[ ! -z $(grep "Test failed" results.dat) ]] +then + echo "ERROR: test failed!!" + touch ERROR + touch ../ERROR +fi diff --git a/tests/RT_DoubleWell_1D/qdyn.out b/tests/RT_DoubleWell_1D/qdyn.out index 52ebc1c..beb59da 100644 --- a/tests/RT_DoubleWell_1D/qdyn.out +++ b/tests/RT_DoubleWell_1D/qdyn.out @@ -13,7 +13,8 @@ Potential: file Number of states: 2 Printing WF: OFF - Field: OFF + Electric field: OFF + Autocorrelation function: OFF Norm conservation threshold (norm_thresh) set to 0.10000000 ### Initialization ### diff --git a/tests/RT_HarmOsc_1D/qdyn.out b/tests/RT_HarmOsc_1D/qdyn.out index b27201f..964e2a9 100644 --- a/tests/RT_HarmOsc_1D/qdyn.out +++ b/tests/RT_HarmOsc_1D/qdyn.out @@ -13,7 +13,8 @@ Potential: analytic Number of states: 1 Printing WF: ON - Field: OFF + Electric field: OFF + Autocorrelation function: OFF Norm conservation threshold (norm_thresh) set to 0.10000000 ### Initialization ### diff --git a/tests/RT_LaserPulse_CH3I_1D/qdyn.out b/tests/RT_LaserPulse_CH3I_1D/qdyn.out index eb6cf7d..a3d7d17 100644 --- a/tests/RT_LaserPulse_CH3I_1D/qdyn.out +++ b/tests/RT_LaserPulse_CH3I_1D/qdyn.out @@ -17,6 +17,7 @@ Field on at 0.00 a.t.u. Field off at 10000.00 a.t.u. |E(t)| = 0.05*exp(-(t-3000.5)**2/(2*785.468**2))*(cos(0.164489*t)-sin(0.164489*t)*(t-3000.5)/(785.468**2*0.164489)) + Autocorrelation function: OFF Norm conservation threshold (norm_thresh) set to 0.10000000 ### Initialization ### diff --git a/tests/RT_Tully1_1D/qdyn.out b/tests/RT_Tully1_1D/qdyn.out index 64ff0f2..5e9bbfe 100644 --- a/tests/RT_Tully1_1D/qdyn.out +++ b/tests/RT_Tully1_1D/qdyn.out @@ -13,7 +13,8 @@ Potential: file Number of states: 2 Printing WF: OFF - Field: OFF + Electric field: OFF + Autocorrelation function: OFF Norm conservation threshold (norm_thresh) set to 0.10000000 ### Initialization ### diff --git a/tests/run_test_suite.sh b/tests/run_test_suite.sh index 7ae56ab..e7f5c84 100755 --- a/tests/run_test_suite.sh +++ b/tests/run_test_suite.sh @@ -3,12 +3,12 @@ # tests to be run if [[ $1 == 0 ]] # this option serves for quick testing (skips expensive 2D and 3D tests) then - tests="IT_HarmOsc_1D IT_HarmOsc_1D_project_rot IT_Morse_1D IT_HarmOsc_2D_asym IT_HarmOsc_3D_asym RT_HarmOsc_1D RT_Tully1_1D - RT_DoubleWell_1D RT_LaserPulse_CH3I_1D RT_3state_Tully1_1D EF_LaserPulse_OH_1D" + tests="IT_HarmOsc_1D IT_Morse_1D IT_HarmOsc_2D_asym IT_HarmOsc_3D_asym RT_Tully1_1D RT_DoubleWell_1D RT_LaserPulse_CH3I_1D + RT_3state_Tully1_1D RT_Autocorrelation_OH_1D EF_LaserPulse_OH_1D" else tests="IT_HarmOsc_1D IT_HarmOsc_1D_project_rot IT_Morse_1D IT_HarmOsc_2D_sym IT_HarmOsc_2D_asym IT_HarmOsc_3D_sym IT_HarmOsc_3D_asym IT_HarmOsc_3D_spherical RT_HarmOsc_1D RT_Tully1_1D RT_DoubleWell_1D RT_LaserPulse_CH3I_1D RT_3state_Tully1_1D - EF_LaserPulse_OH_1D" + RT_Autocorrelation_OH_1D EF_LaserPulse_OH_1D" fi echo -e "\nRunning test suite"