diff --git a/README.md b/README.md index 7290cbc..88540df 100644 --- a/README.md +++ b/README.md @@ -51,6 +51,12 @@ The general section sets general variables like time step, number of steps, mass #### `&init_wf` Settings of the initial wave packet. +- `init_state`: Specifies in which state should be the wave function guess initialized, e.g. `init_state=2` means that the wave + function guess will be put in the second state. Applies only to RT dynamics. +- `weights`: Takes the initial wave function guess and spreads across the states with the given weights. Applies only for + RT dynamics and overrides the use of `init_state`. The input is a list of weights for each state, e.g. `weights=0.1,0.2,0.3` for three states. The weights are always renormalized so integer ratios can + be used also. If the number of weights is less than the number of states, the rest will be set to zero. If the number of weights + is larger than the number of states, the code will issue error. #### `&it` Imaginary-time propagation settings. diff --git a/src/init.F90 b/src/init.F90 index 201a3cd..be9c9f3 100644 --- a/src/init.F90 +++ b/src/init.F90 @@ -587,10 +587,14 @@ 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. + real(DP) :: weights(nstates) ! weights for the initial wave function, read from input (input example 'weights = 0.0, 0.6, 0.4' + ! where the number of numbers cannot exceed number of states + complex(DP), allocatable :: aux_wf(:, :, :) ! auxiliary variable for reading wf + logical :: gen_init_wf = .true. ! flag to generate initial wave function as Gaussian, read by namelist + logical :: use_weights = .false. ! flag to use weights for initial wave function, determined from elements of weights character(len = 1000) :: line - namelist /init_wf/x0, y0, z0, xsigma, ysigma, zsigma, px0, py0, pz0, init_state, gen_init_wf + namelist /init_wf/x0, y0, z0, xsigma, ysigma, zsigma, px0, py0, pz0, init_state, gen_init_wf, weights ! 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 @@ -603,11 +607,32 @@ subroutine init_wavepacket() py0 = 0.0d0 pz0 = 0.0d0 + ! weights for initial wavefunction + ! this option takes the initial wf and puts it exactly as it is on all electronic states with provided weights without phase + ! initially, we set the option to 0 for all elements, the code then checks it and if there are non-zero elements, it generates + ! the wf by spreading it over all electronic states + ! if not provided, the code generates the wf using init_state keyword putting the wf completely on the given state + weights = 0.0d0 + + ! allocating aux_wf + if (rank==1) then + allocate(aux_wf(xngrid, 1, 1)) + elseif (rank==2) then + allocate(aux_wf(xngrid, yngrid, 1)) + elseif (rank==3) then + allocate(aux_wf(xngrid, yngrid, zngrid)) + end if + + + ! intial printing + write(*, *) "---------" + write(*, *) "Generating initial wave packet." + ! 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' + write(*, *)'ERROR: &init_wf section either not provided or incorrect.' backspace(100) read(100, fmt = '(A)') line write(*, '(A)') ' Invalid line in namelist: ' // trim(line) @@ -615,18 +640,62 @@ subroutine init_wavepacket() 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 - + ! init_state keyword check 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." + ! weights checked + if (run==1) weights = 0.0 ! for IT dynamics we always initialize in state 1 as we then copy to the other state + + ! check weights and decide whether to use them + ! check if there is nonzero element in weights + do i = 1, nstates + ! check nonzaro values + if (weights(i) /= 0.0d0) then + use_weights = .true. ! if there is at least one non-zero element, we use weights + end if + end do + + if ((use_weights).and.(run==0)) then + write(*, *) "Initializing wave function in all states according to their weights." + do i = 1, nstates + !check if it is a positive value + if (weights(i) < 0.0d0) then + write(*, *) "ERROR: Initial wave function weights must be non-negative." + write(*, *) " state: ", i, ", weight: ", weights(i) + stop 1 + end if + end do + + ! renormalization + write(*, *) "Renormalizing state weights." + ! norm = sum(weights**2) + norm = sum(weights) + weights = weights / sqrt(norm) ! renormalizing weights + end if + + ! write what will be used for initialization + if (run==0) then + if (use_weights) then + write(*, '(A17,100(F10.6))') " State weights: ", weights + else + write(*, '(A17,I10)') " Initial state: ", init_state + end if + end if + + ! now prepare the weights according to the calculation type since it's used to declare initial wave function in all cases + if (run==1) then ! for IT dynamics, we initiate at all states the same wave function + weights = 1.0d0 + else if ((run==0).and.(.not.use_weights)) then ! for RT dynamics with weights not set, use the initial state + weights = 0.0d0 ! just to make sure its zeros + weights(init_state) = 1.0d0 ! giving the only weight to the initial state + end if ! else we use the weights provided by user - if (run==0) write(*, '(A17,I10)') " initial state: ", init_state + if (gen_init_wf) then + ! write(*, *) "---------" + write(*, *) "* Gaussian wave packet parameters:" write(*, '(A17,F10.5)') " x0: ", x0 if (rank>=2) write(*, '(A17,F10.5)') " y0: ", y0 if (rank>=3) write(*, '(A17,F10.5)') " z0: ", z0 @@ -654,14 +723,12 @@ subroutine init_wavepacket() 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 + ! whole complex wf + aux_wf(i, 1, 1) = dcmplx(gauss * dcos(momenta), gauss * dsin(momenta)) + + do jstate = 1, nstates + wfx(jstate, i) = dsqrt(weights(jstate)) * aux_wf(i, 1, 1) + end do case (2) do j = 1, yngrid @@ -669,16 +736,12 @@ subroutine init_wavepacket() 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 + ! whole complex wf + aux_wf(i, j, 1) = dcmplx(gauss * dcos(momenta), gauss * dsin(momenta)) + do jstate = 1, nstates + wf2x(jstate, i, j) = dsqrt(weights(jstate)) * aux_wf(i, j, 1) + end do end do case (3) @@ -689,33 +752,17 @@ subroutine init_wavepacket() (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 + ! whole complex wf + aux_wf(i, j, k) = dcmplx(gauss * dcos(momenta), gauss * dsin(momenta)) + do jstate = 1, nstates + wf3x(jstate, i, j, k) = dsqrt(weights(jstate)) * aux_wf(i, j, k) + end do 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) @@ -728,23 +775,29 @@ subroutine init_wavepacket() !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, :, :, :) + if(rank == 1) read(666, *) aux_wf(:, 1, 1) + if(rank == 2) read(666, *) aux_wf(:, :, 1) + if(rank == 3) read(666, *) aux_wf(:, :, :) close(666) + + do jstate = 1, nstates + if(rank == 1) wfx(jstate, :) = dsqrt(weights(jstate)) * aux_wf(:, 1, 1) + if(rank == 2) wf2x(jstate, :, :) = dsqrt(weights(jstate)) * aux_wf(:, :, 1) + if(rank == 3) wf3x(jstate, :, :, :) = dsqrt(weights(jstate)) * aux_wf(:, :, :) + end do end if - !Normalize wf + ! Normalize IT dynamics wf - it shouldn't be necessary as the Gaussians are normalized but renormalizatino might be + ! necessary if the wave function is excaping the grid. While this is a problem for RT dynamics, it is not for IT dynamics + ! since we collapse the wave function to the eigenstates and renormalize at every time step. 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, :, :, :)) + else if (run==0) then ! update norm for RT dynamics, if the norm exceeds threshold, it will stop qdyn + call update_norm() ! this is for RT dynamics, we normalize the initial wave function end if end subroutine diff --git a/src/utils.F90 b/src/utils.F90 index bc62da8..dfed8b3 100644 --- a/src/utils.F90 +++ b/src/utils.F90 @@ -140,26 +140,11 @@ subroutine update_norm() norm = braket_3d(wf3x(1, :, :, :), wf3x(1, :, :, :)) end select - !TODO: here should be norm check with some clever threshold - ! currenlty very simple patch + ! check norm if (dabs(dsqrt(norm) - 1.0d0) >= norm_thresh .and. run == 0) then - write(*, '(a,F10.8,a)') "WARNING! Norm (", norm, ") exceeded threshold" - write(*, *) "Renormalization!" - select case(rank) - case(1) - wfx(:, :) = wfx(:, :) / dsqrt(norm) - norm = 0.0d0 - do istate = 1, nstates - norm = norm + braket_1d(wfx(istate, :), wfx(istate, :)) - end do - case(2) - call normalize_2d(wf2x(1, :, :)) - norm = braket_2d(wf2x(1, :, :), wf2x(1, :, :)) - case(3) - call normalize_3d(wf3x(1, :, :, :)) - norm = braket_3d(wf3x(1, :, :, :), wf3x(1, :, :, :)) - end select - + write(*, '(a,F10.8,a,F10.8,a)') "ERROR: Norm (", norm, ") deviation from 1.0 exceeded threshold (", norm_thresh, ")!" + write(*, '(a)') "Check your time step and grid, or potentially use 'norm_thresh' keyword in &rt." + stop 1 end if end subroutine update_norm diff --git a/src/vars.F90 b/src/vars.F90 index 93c64f2..91e6fb4 100644 --- a/src/vars.F90 +++ b/src/vars.F90 @@ -10,7 +10,7 @@ module mod_vars real(DP) :: xmin, xmax, dx, ymin, ymax, dy, zmin, zmax, dz, dtwrite, dt real(DP) :: mass_x = 0.0, mass_y = 0.0, mass_z = 0.0 real(DP) :: time = 0.0, norm, energy(3), energy_diff ! energy(total, potential, kinetic) - real(DP) :: norm_thresh = 1.0d-1 + real(DP) :: norm_thresh = 1.0d-2 ! threshold for norm conservation, used in RT dynamics real(DP), dimension(:), allocatable :: x, y, z, px, py, pz real(DP), dimension(:), allocatable :: diab_pop, ad_pop logical :: project_rot = .true., analytic = .true., print_wf = .true. diff --git a/tests/EF_LaserPulse_OH_1D/qdyn.out b/tests/EF_LaserPulse_OH_1D/qdyn.out index f6c0e92..664b821 100644 --- a/tests/EF_LaserPulse_OH_1D/qdyn.out +++ b/tests/EF_LaserPulse_OH_1D/qdyn.out @@ -21,7 +21,7 @@ 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 + Norm conservation threshold (norm_thresh) set to 0.01000000 ### Initialization ### Diabatic electronic Hamiltonian (H_el) read from files (H.i.j.dat) @@ -37,6 +37,9 @@ * = read from file * = read from file * = 0 + --------- + Generating initial wave packet. + Initial state: 1 WF will be read from wf.chk file. --------- Exact factorization initialization diff --git a/tests/IT_HarmOsc_1D/qdyn.out b/tests/IT_HarmOsc_1D/qdyn.out index 0329142..21c7779 100644 --- a/tests/IT_HarmOsc_1D/qdyn.out +++ b/tests/IT_HarmOsc_1D/qdyn.out @@ -19,11 +19,11 @@ ### Initialization ### Potential: 0.005*(x)**2 --------- - Generating initial gaussian wave packet. + Generating initial wave packet. + * Gaussian wave packet parameters: x0: 1.00000 xsigma: 1.48000 px0: 0.00000 - norm: 1.00000 ### Propagation ### diff --git a/tests/IT_HarmOsc_1D_project_rot/qdyn.out b/tests/IT_HarmOsc_1D_project_rot/qdyn.out index e75ef95..c5b2bbf 100644 --- a/tests/IT_HarmOsc_1D_project_rot/qdyn.out +++ b/tests/IT_HarmOsc_1D_project_rot/qdyn.out @@ -18,11 +18,11 @@ ### Initialization ### Potential: 0.005*(x)**2 --------- - Generating initial gaussian wave packet. + Generating initial wave packet. + * Gaussian wave packet parameters: x0: 7.40000 xsigma: 1.48000 px0: 0.00000 - norm: 1.00000 ### Propagation ### diff --git a/tests/IT_HarmOsc_2D_asym/qdyn.out b/tests/IT_HarmOsc_2D_asym/qdyn.out index 1db297e..fa5a124 100644 --- a/tests/IT_HarmOsc_2D_asym/qdyn.out +++ b/tests/IT_HarmOsc_2D_asym/qdyn.out @@ -22,14 +22,14 @@ ### Initialization ### Potential: 0.005*x**2 + 0.0225*y**2 --------- - Generating initial gaussian wave packet. + Generating initial wave packet. + * Gaussian wave packet parameters: x0: 4.00000 y0: 4.00000 xsigma: 0.50000 ysigma: 0.50000 px0: 0.00000 py0: 0.00000 - norm: 1.15524 ### Propagation ### diff --git a/tests/IT_HarmOsc_2D_sym/qdyn.out b/tests/IT_HarmOsc_2D_sym/qdyn.out index df1b192..ed141d5 100644 --- a/tests/IT_HarmOsc_2D_sym/qdyn.out +++ b/tests/IT_HarmOsc_2D_sym/qdyn.out @@ -22,14 +22,14 @@ ### Initialization ### Potential: 0.005*x**2 + 0.005*y**2 --------- - Generating initial gaussian wave packet. + Generating initial wave packet. + * Gaussian wave packet parameters: x0: 3.40000 y0: 4.00000 xsigma: 0.68000 ysigma: 0.60000 px0: 0.00000 py0: 0.00000 - norm: 0.96358 ### Propagation ### diff --git a/tests/IT_HarmOsc_3D_asym/qdyn.out b/tests/IT_HarmOsc_3D_asym/qdyn.out index 41d36bf..2661f1d 100644 --- a/tests/IT_HarmOsc_3D_asym/qdyn.out +++ b/tests/IT_HarmOsc_3D_asym/qdyn.out @@ -25,7 +25,8 @@ ### Initialization ### Potential: 0.005*x**2 + 0.0049*y**2 + 0.02535*z**2 --------- - Generating initial gaussian wave packet. + Generating initial wave packet. + * Gaussian wave packet parameters: x0: 3.40000 y0: 3.40000 z0: 3.40000 @@ -35,7 +36,6 @@ px0: 0.00000 py0: 0.00000 pz0: 0.00000 - norm: 1.74620 ### Propagation ### diff --git a/tests/IT_HarmOsc_3D_spherical/qdyn.out b/tests/IT_HarmOsc_3D_spherical/qdyn.out index 1364fa1..341025a 100644 --- a/tests/IT_HarmOsc_3D_spherical/qdyn.out +++ b/tests/IT_HarmOsc_3D_spherical/qdyn.out @@ -25,7 +25,8 @@ ### Initialization ### Potential: 0.01*(x**2 + y**2 + z**2) --------- - Generating initial gaussian wave packet. + Generating initial wave packet. + * Gaussian wave packet parameters: x0: 2.80000 y0: 2.60000 z0: 2.60000 @@ -35,7 +36,6 @@ px0: 0.00000 py0: 0.00000 pz0: 0.00000 - norm: 0.89467 ### Propagation ### diff --git a/tests/IT_HarmOsc_3D_sym/qdyn.out b/tests/IT_HarmOsc_3D_sym/qdyn.out index 46dfd4d..30e32f1 100644 --- a/tests/IT_HarmOsc_3D_sym/qdyn.out +++ b/tests/IT_HarmOsc_3D_sym/qdyn.out @@ -25,7 +25,8 @@ ### Initialization ### Potential: 0.005*x**2 + 0.005*y**2 + 0.005*z**2 --------- - Generating initial gaussian wave packet. + Generating initial wave packet. + * Gaussian wave packet parameters: x0: 2.80000 y0: 2.60000 z0: 2.60000 @@ -35,7 +36,6 @@ px0: 0.00000 py0: 0.00000 pz0: 0.00000 - norm: 1.74620 ### Propagation ### diff --git a/tests/IT_Morse_1D/qdyn.out b/tests/IT_Morse_1D/qdyn.out index 9c18c16..db07b85 100644 --- a/tests/IT_Morse_1D/qdyn.out +++ b/tests/IT_Morse_1D/qdyn.out @@ -19,11 +19,11 @@ ### Initialization ### Potential: -0.364 + 0.364 *(1 - exp(-1.51*(-2.041 + x)))^2 --------- - Generating initial gaussian wave packet. + Generating initial wave packet. + * Gaussian wave packet parameters: x0: 4.00000 xsigma: 0.10000 px0: 0.00000 - norm: 1.00000 ### Propagation ### diff --git a/tests/RT_3state_Tully1_1D/H.1.1.dat b/tests/RT_3state_Tully1_1D/H.1.1.dat index 3835aec..c5e92a3 100644 --- a/tests/RT_3state_Tully1_1D/H.1.1.dat +++ b/tests/RT_3state_Tully1_1D/H.1.1.dat @@ -1 +1 @@ --9.999997749296758373e-03 -9.999997695896494995e-03 -9.999997641229255510e-03 -9.999997585264977160e-03 -9.999997527972889419e-03 -9.999997469321487975e-03 -9.999997409278522584e-03 -9.999997347810974518e-03 -9.999997284885044427e-03 -9.999997220466133249e-03 -9.999997154518817932e-03 -9.999997087006834082e-03 -9.999997017893056880e-03 -9.999996947139485476e-03 -9.999996874707211755e-03 -9.999996800556409937e-03 -9.999996724646301877e-03 -9.999996646935148392e-03 -9.999996567380219775e-03 -9.999996485937766300e-03 -9.999996402563007813e-03 -9.999996317210097310e-03 -9.999996229832101846e-03 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-9.999999999998600286e-03 -9.999999999998633246e-03 -9.999999999998666206e-03 -9.999999999998699166e-03 -9.999999999998730391e-03 -9.999999999998761616e-03 -9.999999999998791106e-03 -9.999999999998820596e-03 -9.999999999998848352e-03 -9.999999999998876107e-03 -9.999999999998903863e-03 -9.999999999998929884e-03 -9.999999999998955905e-03 -9.999999999998980191e-03 -9.999999999999006212e-03 -9.999999999999030498e-03 -9.999999999999053049e-03 -9.999999999999075601e-03 -9.999999999999098152e-03 -9.999999999999118969e-03 -9.999999999999141520e-03 -9.999999999999162337e-03 -9.999999999999181419e-03 -9.999999999999202235e-03 -9.999999999999221317e-03 -9.999999999999240399e-03 -9.999999999999257747e-03 -9.999999999999276828e-03 -9.999999999999292441e-03 -9.999999999999311523e-03 -9.999999999999327135e-03 -9.999999999999342748e-03 -9.999999999999360095e-03 -9.999999999999375708e-03 -9.999999999999389586e-03 -9.999999999999403463e-03 -9.999999999999419076e-03 -9.999999999999432954e-03 -9.999999999999446831e-03 -9.999999999999458974e-03 -9.999999999999472852e-03 -9.999999999999486730e-03 -9.999999999999498873e-03 -9.999999999999511016e-03 -9.999999999999521424e-03 -9.999999999999533568e-03 -9.999999999999545711e-03 -9.999999999999556119e-03 -9.999999999999566527e-03 -9.999999999999576936e-03 -9.999999999999587344e-03 -9.999999999999597752e-03 -9.999999999999606426e-03 -9.999999999999616834e-03 -9.999999999999625508e-03 -9.999999999999634182e-03 -9.999999999999644590e-03 -9.999999999999651529e-03 -9.999999999999660202e-03 -9.999999999999668876e-03 -9.999999999999677550e-03 -9.999999999999684488e-03 -9.999999999999693162e-03 -9.999999999999700101e-03 -9.999999999999707040e-03 -9.999999999999713979e-03 -9.999999999999720918e-03 -9.999999999999727857e-03 -9.999999999999733061e-03 -9.999999999999740000e-03 -9.999999999999746939e-03 diff --git a/tests/RT_3state_Tully1_1D/input.q b/tests/RT_3state_Tully1_1D/input.q index 26e4214..76e4873 100644 --- a/tests/RT_3state_Tully1_1D/input.q +++ b/tests/RT_3state_Tully1_1D/input.q @@ -4,7 +4,7 @@ dt = 10.0 dtwrite = 50.0 xngrid = 2048 - xmin = -16.0 + xmin = -18.0 xmax = 32.0 mass_x = 2000.0 nstates = 3 diff --git a/tests/RT_3state_Tully1_1D/pop_ad.dat b/tests/RT_3state_Tully1_1D/pop_ad.dat index 76d87f1..2c0e3c5 100644 --- a/tests/RT_3state_Tully1_1D/pop_ad.dat +++ b/tests/RT_3state_Tully1_1D/pop_ad.dat @@ -1,72 +1,72 @@ # time adiabatic populations (1, 2, 3, ...) norm - 0.000 0.000000000 0.000000000 1.000000000 1.000000000 - 50.000 0.000997972 0.000000000 0.999002028 1.000000000 - 100.000 0.001100444 0.000000001 0.998899556 1.000000000 - 150.000 0.001164354 0.000000001 0.998835645 1.000000000 - 200.000 0.001201422 0.000000006 0.998798572 1.000000000 - 250.000 0.001229409 0.000007360 0.998763232 1.000000000 - 300.000 0.001298258 0.000006475 0.998695267 1.000000000 - 350.000 0.001353841 0.000007830 0.998638328 1.000000000 - 400.000 0.001408406 0.000008469 0.998583125 1.000000000 - 450.000 0.001464921 0.000011238 0.998523842 1.000000000 - 500.000 0.001509685 0.000015036 0.998475279 1.000000000 - 550.000 0.001544504 0.000017478 0.998438018 1.000000000 - 600.000 0.001590239 0.000020635 0.998389126 1.000000000 - 650.000 0.001647236 0.000025411 0.998327353 1.000000000 - 700.000 0.001712113 0.000024209 0.998263678 1.000000000 - 750.000 0.001773055 0.000030865 0.998196080 1.000000000 - 800.000 0.001850619 0.000037539 0.998111841 1.000000000 - 850.000 0.001941344 0.000045346 0.998013310 1.000000000 - 900.000 0.002045652 0.000055181 0.997899167 1.000000000 - 950.000 0.002170958 0.000066575 0.997762467 1.000000000 - 1000.000 0.002332884 0.000083638 0.997583478 1.000000000 - 1050.000 0.002525646 0.000103177 0.997371176 1.000000000 - 1100.000 0.002753340 0.000130991 0.997115669 1.000000000 - 1150.000 0.003014373 0.000177131 0.996808496 1.000000000 - 1200.000 0.003457541 0.000715445 0.995827014 1.000000000 - 1250.000 0.005020203 0.002076652 0.992903145 1.000000000 - 1300.000 0.009159053 0.010794605 0.980046341 1.000000000 - 1350.000 0.035298755 0.042330867 0.922370378 1.000000000 - 1400.000 0.125142887 0.090594829 0.784262284 1.000000000 - 1450.000 0.291965360 0.124499225 0.583535415 1.000000000 - 1500.000 0.494596667 0.125935778 0.379467556 1.000000000 - 1550.000 0.676530531 0.103857227 0.219612243 1.000000000 - 1600.000 0.807267614 0.076338174 0.116394212 1.000000000 - 1650.000 0.886782229 0.054587005 0.058630766 1.000000000 - 1700.000 0.929499464 0.041048736 0.029451800 1.000000000 - 1750.000 0.950521426 0.033831531 0.015647042 1.000000000 - 1800.000 0.960332754 0.030373948 0.009293298 1.000000000 - 1850.000 0.964855899 0.028827967 0.006316133 1.000000000 - 1900.000 0.967007451 0.028160540 0.004832009 1.000000000 - 1950.000 0.968121781 0.027872422 0.004005797 1.000000000 - 2000.000 0.968769852 0.027741236 0.003488912 1.000000000 - 2050.000 0.969194684 0.027675885 0.003129431 1.000000000 - 2100.000 0.969495809 0.027640240 0.002863951 1.000000000 - 2150.000 0.969724271 0.027618418 0.002657311 1.000000000 - 2200.000 0.969898101 0.027604152 0.002497747 1.000000000 - 2250.000 0.970041153 0.027594663 0.002364184 1.000000000 - 2300.000 0.970154645 0.027587297 0.002258057 1.000000000 - 2350.000 0.970251614 0.027582413 0.002165972 1.000000000 - 2400.000 0.970332227 0.027579681 0.002088092 1.000000000 - 2450.000 0.970406605 0.027577425 0.002015971 1.000000000 - 2500.000 0.970466713 0.027576338 0.001956949 1.000000000 - 2550.000 0.970515495 0.027576104 0.001908401 1.000000000 - 2600.000 0.970558480 0.027575474 0.001866046 1.000000000 - 2650.000 0.970588976 0.027573445 0.001837579 1.000000000 - 2700.000 0.970600199 0.027574899 0.001824902 1.000000000 - 2750.000 0.970608917 0.027575592 0.001815491 1.000000000 - 2800.000 0.970610372 0.027576670 0.001812958 1.000000000 - 2850.000 0.970603658 0.027578095 0.001818246 1.000000000 - 2900.000 0.970585984 0.027578804 0.001835212 1.000000000 - 2950.000 0.970565186 0.027579980 0.001854833 1.000000000 - 3000.000 0.970536136 0.027581481 0.001882383 1.000000000 - 3050.000 0.970504266 0.027583141 0.001912593 1.000000000 - 3100.000 0.970469278 0.027584513 0.001946210 1.000000000 - 3150.000 0.970423696 0.027587269 0.001989035 1.000000000 - 3200.000 0.970383534 0.027588692 0.002027774 1.000000000 - 3250.000 0.970327292 0.027588576 0.002084132 1.000000000 - 3300.000 0.970264127 0.027589809 0.002146064 1.000000000 - 3350.000 0.970191851 0.027592202 0.002215947 1.000000000 - 3400.000 0.970114359 0.027593545 0.002292096 1.000000000 - 3450.000 0.970024801 0.027594934 0.002380265 1.000000000 - 3500.000 0.969911514 0.027596979 0.002491507 1.000000000 + 0.000 0.000000000 0.000000000 0.999999985 0.999999985 + 50.000 0.000000000 0.000000000 0.999999985 0.999999985 + 100.000 0.000000000 0.000000000 0.999999985 0.999999985 + 150.000 0.000000000 0.000000000 0.999999985 0.999999985 + 200.000 0.000000000 0.000000000 0.999999985 0.999999985 + 250.000 0.000000000 0.000000000 0.999999985 0.999999985 + 300.000 0.000000000 0.000000000 0.999999985 0.999999985 + 350.000 0.000000000 0.000000000 0.999999985 0.999999985 + 400.000 0.000000000 0.000000000 0.999999985 0.999999985 + 450.000 0.000000000 0.000000000 0.999999985 0.999999985 + 500.000 0.000000000 0.000000000 0.999999985 0.999999985 + 550.000 0.000000000 0.000000000 0.999999985 0.999999985 + 600.000 0.000000000 0.000000000 0.999999985 0.999999985 + 650.000 0.000000000 0.000000000 0.999999985 0.999999985 + 700.000 0.000000000 0.000000000 0.999999985 0.999999985 + 750.000 0.000000000 0.000000000 0.999999985 0.999999985 + 800.000 0.000000000 0.000000000 0.999999985 0.999999985 + 850.000 0.000000000 0.000000000 0.999999985 0.999999985 + 900.000 0.000000000 0.000000000 0.999999985 0.999999985 + 950.000 0.000000000 0.000000000 0.999999985 0.999999985 + 1000.000 0.000000000 0.000000001 0.999999984 0.999999985 + 1050.000 0.000000001 0.000000045 0.999999939 0.999999985 + 1100.000 0.000000057 0.000001370 0.999998558 0.999999985 + 1150.000 0.000002663 0.000026289 0.999971032 0.999999985 + 1200.000 0.000064491 0.000317444 0.999618050 0.999999985 + 1250.000 0.000858264 0.002408178 0.996733544 0.999999985 + 1300.000 0.006713756 0.011630502 0.981655727 0.999999985 + 1350.000 0.032988442 0.036757736 0.930253808 0.999999985 + 1400.000 0.108613645 0.078833475 0.812552866 0.999999985 + 1450.000 0.255264725 0.119548802 0.625186458 0.999999985 + 1500.000 0.455618586 0.134064972 0.410316427 0.999999985 + 1550.000 0.656452631 0.117070152 0.226477202 0.999999985 + 1600.000 0.809649692 0.085174762 0.105175530 0.999999985 + 1650.000 0.901497038 0.056982852 0.041520095 0.999999985 + 1700.000 0.946016389 0.039795078 0.014188519 0.999999985 + 1750.000 0.963885770 0.031778045 0.004336170 0.999999985 + 1800.000 0.969940081 0.028774768 0.001285136 0.999999985 + 1850.000 0.971694826 0.027848368 0.000456791 0.999999985 + 1900.000 0.972132349 0.027611587 0.000256050 0.999999985 + 1950.000 0.972225540 0.027562520 0.000211925 0.999999985 + 2000.000 0.972241908 0.027555075 0.000203003 0.999999985 + 2050.000 0.972243978 0.027554683 0.000201324 0.999999985 + 2100.000 0.972244021 0.027554936 0.000201029 0.999999985 + 2150.000 0.972243937 0.027555068 0.000200981 0.999999985 + 2200.000 0.972243900 0.027555112 0.000200974 0.999999985 + 2250.000 0.972243889 0.027555124 0.000200973 0.999999985 + 2300.000 0.972243886 0.027555127 0.000200973 0.999999985 + 2350.000 0.972243885 0.027555128 0.000200973 0.999999985 + 2400.000 0.972243885 0.027555128 0.000200973 0.999999985 + 2450.000 0.972243885 0.027555128 0.000200973 0.999999985 + 2500.000 0.972243885 0.027555128 0.000200973 0.999999985 + 2550.000 0.972243885 0.027555128 0.000200973 0.999999985 + 2600.000 0.972243885 0.027555128 0.000200973 0.999999985 + 2650.000 0.972243885 0.027555128 0.000200973 0.999999985 + 2700.000 0.972243885 0.027555128 0.000200973 0.999999985 + 2750.000 0.972243885 0.027555128 0.000200973 0.999999985 + 2800.000 0.972243885 0.027555128 0.000200973 0.999999985 + 2850.000 0.972243885 0.027555128 0.000200973 0.999999985 + 2900.000 0.972243885 0.027555128 0.000200973 0.999999985 + 2950.000 0.972243885 0.027555128 0.000200973 0.999999985 + 3000.000 0.972243885 0.027555128 0.000200973 0.999999985 + 3050.000 0.972243885 0.027555128 0.000200973 0.999999985 + 3100.000 0.972243885 0.027555128 0.000200973 0.999999985 + 3150.000 0.972243885 0.027555128 0.000200973 0.999999985 + 3200.000 0.972243885 0.027555128 0.000200973 0.999999985 + 3250.000 0.972243885 0.027555128 0.000200973 0.999999985 + 3300.000 0.972243885 0.027555128 0.000200973 0.999999985 + 3350.000 0.972243885 0.027555128 0.000200973 0.999999985 + 3400.000 0.972243885 0.027555128 0.000200973 0.999999985 + 3450.000 0.972243884 0.027555128 0.000200974 0.999999985 + 3500.000 0.972243874 0.027555128 0.000200983 0.999999985 diff --git a/tests/RT_3state_Tully1_1D/pop_diab.dat b/tests/RT_3state_Tully1_1D/pop_diab.dat index 6af0be3..0fe61ae 100644 --- a/tests/RT_3state_Tully1_1D/pop_diab.dat +++ b/tests/RT_3state_Tully1_1D/pop_diab.dat @@ -1,72 +1,72 @@ # time diabatic populations (1, 2, 3, ...) norm - 0.000 0.000000000 0.000000000 1.000000000 1.000000000 - 50.000 0.000000000 0.000000000 1.000000000 1.000000000 - 100.000 0.000000000 0.000000000 1.000000000 1.000000000 - 150.000 0.000000000 0.000000000 1.000000000 1.000000000 - 200.000 0.000000000 0.000000000 1.000000000 1.000000000 - 250.000 0.000000000 0.000000006 0.999999994 1.000000000 - 300.000 0.000000000 0.000000060 0.999999940 1.000000000 - 350.000 0.000000000 0.000000128 0.999999872 1.000000000 - 400.000 0.000000000 0.000000217 0.999999783 1.000000000 - 450.000 0.000000000 0.000000332 0.999999668 1.000000000 - 500.000 0.000000000 0.000000489 0.999999511 1.000000000 - 550.000 0.000000000 0.000000700 0.999999299 1.000000000 - 600.000 0.000000001 0.000000976 0.999999024 1.000000000 - 650.000 0.000000001 0.000001337 0.999998662 1.000000000 - 700.000 0.000000001 0.000001779 0.999998220 1.000000000 - 750.000 0.000000002 0.000002290 0.999997708 1.000000000 - 800.000 0.000000003 0.000002945 0.999997052 1.000000000 - 850.000 0.000000004 0.000003783 0.999996212 1.000000000 - 900.000 0.000000006 0.000004853 0.999995141 1.000000000 - 950.000 0.000000009 0.000006215 0.999993776 1.000000000 - 1000.000 0.000000013 0.000007943 0.999992044 1.000000000 - 1050.000 0.000000019 0.000010165 0.999989816 1.000000000 - 1100.000 0.000000027 0.000013062 0.999986912 1.000000000 - 1150.000 0.000000038 0.000017317 0.999982645 1.000000000 - 1200.000 0.000000057 0.000028383 0.999971560 1.000000000 - 1250.000 0.000000129 0.000069730 0.999930141 1.000000000 - 1300.000 0.000000422 0.000248211 0.999751367 1.000000000 - 1350.000 0.000001875 0.000933969 0.999064156 1.000000000 - 1400.000 0.000007786 0.002774328 0.997217886 1.000000000 - 1450.000 0.000023236 0.006188448 0.993788316 1.000000000 - 1500.000 0.000050454 0.010829198 0.989120347 1.000000000 - 1550.000 0.000085542 0.015732122 0.984182336 1.000000000 - 1600.000 0.000120945 0.019959271 0.979919785 1.000000000 - 1650.000 0.000150368 0.023052624 0.976797008 1.000000000 - 1700.000 0.000171329 0.025037022 0.974791649 1.000000000 - 1750.000 0.000184544 0.026184452 0.973631004 1.000000000 - 1800.000 0.000192125 0.026798165 0.973009710 1.000000000 - 1850.000 0.000196190 0.027110145 0.972693666 1.000000000 - 1900.000 0.000198287 0.027265810 0.972535903 1.000000000 - 1950.000 0.000199368 0.027345208 0.972455424 1.000000000 - 2000.000 0.000199951 0.027388587 0.972411462 1.000000000 - 2050.000 0.000200296 0.027414966 0.972384738 1.000000000 - 2100.000 0.000200526 0.027433017 0.972366456 1.000000000 - 2150.000 0.000200700 0.027446665 0.972352635 1.000000000 - 2200.000 0.000200841 0.027457728 0.972341431 1.000000000 - 2250.000 0.000200963 0.027467101 0.972331935 1.000000000 - 2300.000 0.000201072 0.027475269 0.972323659 1.000000000 - 2350.000 0.000201172 0.027482516 0.972316313 1.000000000 - 2400.000 0.000201264 0.027489042 0.972309695 1.000000000 - 2450.000 0.000201349 0.027494985 0.972303665 1.000000000 - 2500.000 0.000201430 0.027500444 0.972298127 1.000000000 - 2550.000 0.000201506 0.027505501 0.972292993 1.000000000 - 2600.000 0.000201579 0.027510212 0.972288209 1.000000000 - 2650.000 0.000201648 0.027514574 0.972283778 1.000000000 - 2700.000 0.000201714 0.027518618 0.972279668 1.000000000 - 2750.000 0.000201777 0.027522441 0.972275781 1.000000000 - 2800.000 0.000201839 0.027526052 0.972272109 1.000000000 - 2850.000 0.000201898 0.027529470 0.972268632 1.000000000 - 2900.000 0.000201955 0.027532714 0.972265331 1.000000000 - 2950.000 0.000202011 0.027535795 0.972262194 1.000000000 - 3000.000 0.000202065 0.027538723 0.972259212 1.000000000 - 3050.000 0.000202117 0.027541510 0.972256373 1.000000000 - 3100.000 0.000202168 0.027544160 0.972253673 1.000000000 - 3150.000 0.000202217 0.027546665 0.972251118 1.000000000 - 3200.000 0.000202265 0.027549051 0.972248684 1.000000000 - 3250.000 0.000202312 0.027551313 0.972246375 1.000000000 - 3300.000 0.000202357 0.027553425 0.972244218 1.000000000 - 3350.000 0.000202401 0.027555397 0.972242202 1.000000000 - 3400.000 0.000202444 0.027557255 0.972240301 1.000000000 - 3450.000 0.000202486 0.027558995 0.972238519 1.000000000 - 3500.000 0.000202527 0.027560617 0.972236857 1.000000000 + 0.000 0.000000000 0.000000000 0.999999985 0.999999985 + 50.000 0.000000000 0.000000000 0.999999985 0.999999985 + 100.000 0.000000000 0.000000000 0.999999985 0.999999985 + 150.000 0.000000000 0.000000000 0.999999985 0.999999985 + 200.000 0.000000000 0.000000000 0.999999985 0.999999985 + 250.000 0.000000000 0.000000000 0.999999985 0.999999985 + 300.000 0.000000000 0.000000000 0.999999985 0.999999985 + 350.000 0.000000000 0.000000000 0.999999985 0.999999985 + 400.000 0.000000000 0.000000000 0.999999985 0.999999985 + 450.000 0.000000000 0.000000000 0.999999985 0.999999985 + 500.000 0.000000000 0.000000000 0.999999985 0.999999985 + 550.000 0.000000000 0.000000000 0.999999985 0.999999985 + 600.000 0.000000000 0.000000000 0.999999985 0.999999985 + 650.000 0.000000000 0.000000000 0.999999985 0.999999985 + 700.000 0.000000000 0.000000000 0.999999985 0.999999985 + 750.000 0.000000000 0.000000000 0.999999985 0.999999985 + 800.000 0.000000000 0.000000000 0.999999985 0.999999985 + 850.000 0.000000000 0.000000000 0.999999985 0.999999985 + 900.000 0.000000000 0.000000000 0.999999985 0.999999985 + 950.000 0.000000000 0.000000000 0.999999985 0.999999985 + 1000.000 0.000000000 0.000000000 0.999999985 0.999999985 + 1050.000 0.000000000 0.000000001 0.999999984 0.999999985 + 1100.000 0.000000000 0.000000028 0.999999957 0.999999985 + 1150.000 0.000000000 0.000000491 0.999999494 0.999999985 + 1200.000 0.000000003 0.000005595 0.999994387 0.999999985 + 1250.000 0.000000041 0.000042765 0.999957180 0.999999985 + 1300.000 0.000000338 0.000227571 0.999772076 0.999999985 + 1350.000 0.000001881 0.000874580 0.999123524 0.999999985 + 1400.000 0.000007346 0.002517268 0.997475372 0.999999985 + 1450.000 0.000021052 0.005626938 0.994351996 0.999999985 + 1500.000 0.000046255 0.010132091 0.989821639 0.999999985 + 1550.000 0.000081313 0.015250221 0.984668451 0.999999985 + 1600.000 0.000119282 0.019913963 0.979966740 0.999999985 + 1650.000 0.000152145 0.023394480 0.976453360 0.999999985 + 1700.000 0.000175422 0.025563092 0.974261471 0.999999985 + 1750.000 0.000189207 0.026711288 0.973099490 0.999999985 + 1800.000 0.000196167 0.027236307 0.972567511 0.999999985 + 1850.000 0.000199215 0.027446729 0.972354041 0.999999985 + 1900.000 0.000200391 0.027521656 0.972277938 0.999999985 + 1950.000 0.000200797 0.027545655 0.972253534 0.999999985 + 2000.000 0.000200924 0.027552648 0.972246413 0.999999985 + 2050.000 0.000200960 0.027554523 0.972244503 0.999999985 + 2100.000 0.000200969 0.027554989 0.972244027 0.999999985 + 2150.000 0.000200972 0.027555098 0.972243916 0.999999985 + 2200.000 0.000200972 0.027555122 0.972243891 0.999999985 + 2250.000 0.000200972 0.027555127 0.972243886 0.999999985 + 2300.000 0.000200972 0.027555128 0.972243885 0.999999985 + 2350.000 0.000200972 0.027555128 0.972243885 0.999999985 + 2400.000 0.000200972 0.027555128 0.972243885 0.999999985 + 2450.000 0.000200972 0.027555128 0.972243885 0.999999985 + 2500.000 0.000200972 0.027555128 0.972243885 0.999999985 + 2550.000 0.000200972 0.027555128 0.972243885 0.999999985 + 2600.000 0.000200972 0.027555128 0.972243885 0.999999985 + 2650.000 0.000200972 0.027555128 0.972243885 0.999999985 + 2700.000 0.000200972 0.027555128 0.972243885 0.999999985 + 2750.000 0.000200972 0.027555128 0.972243885 0.999999985 + 2800.000 0.000200972 0.027555128 0.972243885 0.999999985 + 2850.000 0.000200972 0.027555128 0.972243885 0.999999985 + 2900.000 0.000200972 0.027555128 0.972243885 0.999999985 + 2950.000 0.000200972 0.027555128 0.972243885 0.999999985 + 3000.000 0.000200972 0.027555128 0.972243885 0.999999985 + 3050.000 0.000200972 0.027555128 0.972243885 0.999999985 + 3100.000 0.000200972 0.027555128 0.972243885 0.999999985 + 3150.000 0.000200972 0.027555128 0.972243885 0.999999985 + 3200.000 0.000200972 0.027555128 0.972243885 0.999999985 + 3250.000 0.000200972 0.027555128 0.972243885 0.999999985 + 3300.000 0.000200972 0.027555128 0.972243885 0.999999985 + 3350.000 0.000200972 0.027555128 0.972243885 0.999999985 + 3400.000 0.000200972 0.027555128 0.972243885 0.999999985 + 3450.000 0.000200972 0.027555128 0.972243885 0.999999985 + 3500.000 0.000200972 0.027555128 0.972243885 0.999999985 diff --git a/tests/RT_3state_Tully1_1D/qdyn.out b/tests/RT_3state_Tully1_1D/qdyn.out index b0059c5..3a428d1 100644 --- a/tests/RT_3state_Tully1_1D/qdyn.out +++ b/tests/RT_3state_Tully1_1D/qdyn.out @@ -8,14 +8,14 @@ Grid size in x: 2048 Number of dimensions: 1 Number of steps: 350 - xmin: -16.0000 a.u. + xmin: -18.0000 a.u. xmax: 32.0000 a.u. Potential: file Number of states: 3 Printing WF: OFF Electric field: OFF Autocorrelation function: OFF - Norm conservation threshold (norm_thresh) set to 0.10000000 + Norm conservation threshold (norm_thresh) set to 0.01000000 ### Initialization ### Diabatic electronic Hamiltonian (H_el) read from files (H.i.j.dat) @@ -31,86 +31,86 @@ Adiabatic energies and transformation matrix U calculated. Time-independent problem, exp(H_el) built. --------- - Generating initial gaussian wave packet. - initial state: 3 + Generating initial wave packet. + Initial state: 3 + * Gaussian wave packet parameters: x0: -15.00000 xsigma: 0.70711 px0: 20.00000 - norm: 0.97850 Diabatic populations file: pop_diab.dat Adiabatic populations file: pop_ad.dat ### Propagation ### -Step: 5 ; 50.0 a.u.; E= 0.111764080 a.u.; norm=1.0000000 -Step: 10 ; 100.0 a.u.; E= 0.111766828 a.u.; norm=1.0000000 -Step: 15 ; 150.0 a.u.; E= 0.111768239 a.u.; norm=1.0000000 -Step: 20 ; 200.0 a.u.; E= 0.111768922 a.u.; norm=1.0000000 -Step: 25 ; 250.0 a.u.; E= 0.111769133 a.u.; norm=1.0000000 -Step: 30 ; 300.0 a.u.; E= 0.111769002 a.u.; norm=1.0000000 -Step: 35 ; 350.0 a.u.; E= 0.111768833 a.u.; norm=1.0000000 -Step: 40 ; 400.0 a.u.; E= 0.111768672 a.u.; norm=1.0000000 -Step: 45 ; 450.0 a.u.; E= 0.111768539 a.u.; norm=1.0000000 -Step: 50 ; 500.0 a.u.; E= 0.111768322 a.u.; norm=1.0000000 -Step: 55 ; 550.0 a.u.; E= 0.111768102 a.u.; norm=1.0000000 -Step: 60 ; 600.0 a.u.; E= 0.111767819 a.u.; norm=1.0000000 -Step: 65 ; 650.0 a.u.; E= 0.111769319 a.u.; norm=1.0000000 -Step: 70 ; 700.0 a.u.; E= 0.111769294 a.u.; norm=1.0000000 -Step: 75 ; 750.0 a.u.; E= 0.111769135 a.u.; norm=1.0000000 -Step: 80 ; 800.0 a.u.; E= 0.111769284 a.u.; norm=1.0000000 -Step: 85 ; 850.0 a.u.; E= 0.111769079 a.u.; norm=1.0000000 -Step: 90 ; 900.0 a.u.; E= 0.111768913 a.u.; norm=1.0000000 -Step: 95 ; 950.0 a.u.; E= 0.111768836 a.u.; norm=1.0000000 -Step: 100 ; 1000.0 a.u.; E= 0.111768817 a.u.; norm=1.0000000 -Step: 105 ; 1050.0 a.u.; E= 0.111768840 a.u.; norm=1.0000000 -Step: 110 ; 1100.0 a.u.; E= 0.111768983 a.u.; norm=1.0000000 -Step: 115 ; 1150.0 a.u.; E= 0.111769249 a.u.; norm=1.0000000 -Step: 120 ; 1200.0 a.u.; E= 0.111769427 a.u.; norm=1.0000000 -Step: 125 ; 1250.0 a.u.; E= 0.111769654 a.u.; norm=1.0000000 -Step: 130 ; 1300.0 a.u.; E= 0.111769755 a.u.; norm=1.0000000 -Step: 135 ; 1350.0 a.u.; E= 0.111769713 a.u.; norm=1.0000000 -Step: 140 ; 1400.0 a.u.; E= 0.111769280 a.u.; norm=1.0000000 -Step: 145 ; 1450.0 a.u.; E= 0.111768643 a.u.; norm=1.0000000 -Step: 150 ; 1500.0 a.u.; E= 0.111767445 a.u.; norm=1.0000000 -Step: 155 ; 1550.0 a.u.; E= 0.111766853 a.u.; norm=1.0000000 -Step: 160 ; 1600.0 a.u.; E= 0.111766566 a.u.; norm=1.0000000 -Step: 165 ; 1650.0 a.u.; E= 0.111766587 a.u.; norm=1.0000000 -Step: 170 ; 1700.0 a.u.; E= 0.111767070 a.u.; norm=1.0000000 -Step: 175 ; 1750.0 a.u.; E= 0.111767156 a.u.; norm=1.0000000 -Step: 180 ; 1800.0 a.u.; E= 0.111767287 a.u.; norm=1.0000000 -Step: 185 ; 1850.0 a.u.; E= 0.111767494 a.u.; norm=1.0000000 -Step: 190 ; 1900.0 a.u.; E= 0.111767425 a.u.; norm=1.0000000 -Step: 195 ; 1950.0 a.u.; E= 0.111768049 a.u.; norm=1.0000000 -Step: 200 ; 2000.0 a.u.; E= 0.111767999 a.u.; norm=1.0000000 -Step: 205 ; 2050.0 a.u.; E= 0.111768007 a.u.; norm=1.0000000 -Step: 210 ; 2100.0 a.u.; E= 0.111768073 a.u.; norm=1.0000000 -Step: 215 ; 2150.0 a.u.; E= 0.111768088 a.u.; norm=1.0000000 -Step: 220 ; 2200.0 a.u.; E= 0.111767703 a.u.; norm=1.0000000 -Step: 225 ; 2250.0 a.u.; E= 0.111767373 a.u.; norm=1.0000000 -Step: 230 ; 2300.0 a.u.; E= 0.111767141 a.u.; norm=1.0000000 -Step: 235 ; 2350.0 a.u.; E= 0.111767387 a.u.; norm=1.0000000 -Step: 240 ; 2400.0 a.u.; E= 0.111767584 a.u.; norm=1.0000000 -Step: 245 ; 2450.0 a.u.; E= 0.111768346 a.u.; norm=1.0000000 -Step: 250 ; 2500.0 a.u.; E= 0.111768158 a.u.; norm=1.0000000 -Step: 255 ; 2550.0 a.u.; E= 0.111768278 a.u.; norm=1.0000000 -Step: 260 ; 2600.0 a.u.; E= 0.111768238 a.u.; norm=1.0000000 -Step: 265 ; 2650.0 a.u.; E= 0.111768322 a.u.; norm=1.0000000 -Step: 270 ; 2700.0 a.u.; E= 0.111768263 a.u.; norm=1.0000000 -Step: 275 ; 2750.0 a.u.; E= 0.111768768 a.u.; norm=1.0000000 -Step: 280 ; 2800.0 a.u.; E= 0.111768722 a.u.; norm=1.0000000 -Step: 285 ; 2850.0 a.u.; E= 0.111768637 a.u.; norm=1.0000000 -Step: 290 ; 2900.0 a.u.; E= 0.111768653 a.u.; norm=1.0000000 -Step: 295 ; 2950.0 a.u.; E= 0.111768839 a.u.; norm=1.0000000 -Step: 300 ; 3000.0 a.u.; E= 0.111768688 a.u.; norm=1.0000000 -Step: 305 ; 3050.0 a.u.; E= 0.111768316 a.u.; norm=1.0000000 -Step: 310 ; 3100.0 a.u.; E= 0.111769619 a.u.; norm=1.0000000 -Step: 315 ; 3150.0 a.u.; E= 0.111769496 a.u.; norm=1.0000000 -Step: 320 ; 3200.0 a.u.; E= 0.111771268 a.u.; norm=1.0000000 -Step: 325 ; 3250.0 a.u.; E= 0.111770401 a.u.; norm=1.0000000 -Step: 330 ; 3300.0 a.u.; E= 0.111769806 a.u.; norm=1.0000000 -Step: 335 ; 3350.0 a.u.; E= 0.111771956 a.u.; norm=1.0000000 -Step: 340 ; 3400.0 a.u.; E= 0.111770629 a.u.; norm=1.0000000 -Step: 345 ; 3450.0 a.u.; E= 0.111769889 a.u.; norm=1.0000000 -Step: 350 ; 3500.0 a.u.; E= 0.111771631 a.u.; norm=1.0000000 +Step: 5 ; 50.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 10 ; 100.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 15 ; 150.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 20 ; 200.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 25 ; 250.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 30 ; 300.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 35 ; 350.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 40 ; 400.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 45 ; 450.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 50 ; 500.0 a.u.; E= 0.110250000 a.u.; norm=1.0000000 +Step: 55 ; 550.0 a.u.; E= 0.110250000 a.u.; norm=1.0000000 +Step: 60 ; 600.0 a.u.; E= 0.110250001 a.u.; norm=1.0000000 +Step: 65 ; 650.0 a.u.; E= 0.110250003 a.u.; norm=1.0000000 +Step: 70 ; 700.0 a.u.; E= 0.110250006 a.u.; norm=1.0000000 +Step: 75 ; 750.0 a.u.; E= 0.110250010 a.u.; norm=1.0000000 +Step: 80 ; 800.0 a.u.; E= 0.110250018 a.u.; norm=1.0000000 +Step: 85 ; 850.0 a.u.; E= 0.110250031 a.u.; norm=1.0000000 +Step: 90 ; 900.0 a.u.; E= 0.110250052 a.u.; norm=1.0000000 +Step: 95 ; 950.0 a.u.; E= 0.110250087 a.u.; norm=1.0000000 +Step: 100 ; 1000.0 a.u.; E= 0.110250143 a.u.; norm=1.0000000 +Step: 105 ; 1050.0 a.u.; E= 0.110250231 a.u.; norm=1.0000000 +Step: 110 ; 1100.0 a.u.; E= 0.110250360 a.u.; norm=1.0000000 +Step: 115 ; 1150.0 a.u.; E= 0.110250487 a.u.; norm=1.0000000 +Step: 120 ; 1200.0 a.u.; E= 0.110250791 a.u.; norm=1.0000000 +Step: 125 ; 1250.0 a.u.; E= 0.110251038 a.u.; norm=1.0000000 +Step: 130 ; 1300.0 a.u.; E= 0.110251181 a.u.; norm=1.0000000 +Step: 135 ; 1350.0 a.u.; E= 0.110251225 a.u.; norm=1.0000000 +Step: 140 ; 1400.0 a.u.; E= 0.110250961 a.u.; norm=1.0000000 +Step: 145 ; 1450.0 a.u.; E= 0.110250449 a.u.; norm=1.0000000 +Step: 150 ; 1500.0 a.u.; E= 0.110249820 a.u.; norm=1.0000000 +Step: 155 ; 1550.0 a.u.; E= 0.110249260 a.u.; norm=1.0000000 +Step: 160 ; 1600.0 a.u.; E= 0.110248908 a.u.; norm=1.0000000 +Step: 165 ; 1650.0 a.u.; E= 0.110248803 a.u.; norm=1.0000000 +Step: 170 ; 1700.0 a.u.; E= 0.110248892 a.u.; norm=1.0000000 +Step: 175 ; 1750.0 a.u.; E= 0.110249088 a.u.; norm=1.0000000 +Step: 180 ; 1800.0 a.u.; E= 0.110249311 a.u.; norm=1.0000000 +Step: 185 ; 1850.0 a.u.; E= 0.110249513 a.u.; norm=1.0000000 +Step: 190 ; 1900.0 a.u.; E= 0.110249673 a.u.; norm=1.0000000 +Step: 195 ; 1950.0 a.u.; E= 0.110249788 a.u.; norm=1.0000000 +Step: 200 ; 2000.0 a.u.; E= 0.110249866 a.u.; norm=1.0000000 +Step: 205 ; 2050.0 a.u.; E= 0.110249917 a.u.; norm=1.0000000 +Step: 210 ; 2100.0 a.u.; E= 0.110249949 a.u.; norm=1.0000000 +Step: 215 ; 2150.0 a.u.; E= 0.110249969 a.u.; norm=1.0000000 +Step: 220 ; 2200.0 a.u.; E= 0.110249981 a.u.; norm=1.0000000 +Step: 225 ; 2250.0 a.u.; E= 0.110249988 a.u.; norm=1.0000000 +Step: 230 ; 2300.0 a.u.; E= 0.110249992 a.u.; norm=1.0000000 +Step: 235 ; 2350.0 a.u.; E= 0.110249995 a.u.; norm=1.0000000 +Step: 240 ; 2400.0 a.u.; E= 0.110249997 a.u.; norm=1.0000000 +Step: 245 ; 2450.0 a.u.; E= 0.110249997 a.u.; norm=1.0000000 +Step: 250 ; 2500.0 a.u.; E= 0.110249998 a.u.; norm=1.0000000 +Step: 255 ; 2550.0 a.u.; E= 0.110249998 a.u.; norm=1.0000000 +Step: 260 ; 2600.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 265 ; 2650.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 270 ; 2700.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 275 ; 2750.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 280 ; 2800.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 285 ; 2850.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 290 ; 2900.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 295 ; 2950.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 300 ; 3000.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 305 ; 3050.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 310 ; 3100.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 315 ; 3150.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 320 ; 3200.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 325 ; 3250.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 330 ; 3300.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 335 ; 3350.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 340 ; 3400.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 345 ; 3450.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 +Step: 350 ; 3500.0 a.u.; E= 0.110249999 a.u.; norm=1.0000000 JOB DONE. diff --git a/tests/RT_3state_Tully1_1D/reference_ad_pop.dat b/tests/RT_3state_Tully1_1D/reference_ad_pop.dat index 76d87f1..df87f27 100644 --- a/tests/RT_3state_Tully1_1D/reference_ad_pop.dat +++ b/tests/RT_3state_Tully1_1D/reference_ad_pop.dat @@ -1,72 +1,72 @@ # time adiabatic populations (1, 2, 3, ...) norm 0.000 0.000000000 0.000000000 1.000000000 1.000000000 - 50.000 0.000997972 0.000000000 0.999002028 1.000000000 - 100.000 0.001100444 0.000000001 0.998899556 1.000000000 - 150.000 0.001164354 0.000000001 0.998835645 1.000000000 - 200.000 0.001201422 0.000000006 0.998798572 1.000000000 - 250.000 0.001229409 0.000007360 0.998763232 1.000000000 - 300.000 0.001298258 0.000006475 0.998695267 1.000000000 - 350.000 0.001353841 0.000007830 0.998638328 1.000000000 - 400.000 0.001408406 0.000008469 0.998583125 1.000000000 - 450.000 0.001464921 0.000011238 0.998523842 1.000000000 - 500.000 0.001509685 0.000015036 0.998475279 1.000000000 - 550.000 0.001544504 0.000017478 0.998438018 1.000000000 - 600.000 0.001590239 0.000020635 0.998389126 1.000000000 - 650.000 0.001647236 0.000025411 0.998327353 1.000000000 - 700.000 0.001712113 0.000024209 0.998263678 1.000000000 - 750.000 0.001773055 0.000030865 0.998196080 1.000000000 - 800.000 0.001850619 0.000037539 0.998111841 1.000000000 - 850.000 0.001941344 0.000045346 0.998013310 1.000000000 - 900.000 0.002045652 0.000055181 0.997899167 1.000000000 - 950.000 0.002170958 0.000066575 0.997762467 1.000000000 - 1000.000 0.002332884 0.000083638 0.997583478 1.000000000 - 1050.000 0.002525646 0.000103177 0.997371176 1.000000000 - 1100.000 0.002753340 0.000130991 0.997115669 1.000000000 - 1150.000 0.003014373 0.000177131 0.996808496 1.000000000 - 1200.000 0.003457541 0.000715445 0.995827014 1.000000000 - 1250.000 0.005020203 0.002076652 0.992903145 1.000000000 - 1300.000 0.009159053 0.010794605 0.980046341 1.000000000 - 1350.000 0.035298755 0.042330867 0.922370378 1.000000000 - 1400.000 0.125142887 0.090594829 0.784262284 1.000000000 - 1450.000 0.291965360 0.124499225 0.583535415 1.000000000 - 1500.000 0.494596667 0.125935778 0.379467556 1.000000000 - 1550.000 0.676530531 0.103857227 0.219612243 1.000000000 - 1600.000 0.807267614 0.076338174 0.116394212 1.000000000 - 1650.000 0.886782229 0.054587005 0.058630766 1.000000000 - 1700.000 0.929499464 0.041048736 0.029451800 1.000000000 - 1750.000 0.950521426 0.033831531 0.015647042 1.000000000 - 1800.000 0.960332754 0.030373948 0.009293298 1.000000000 - 1850.000 0.964855899 0.028827967 0.006316133 1.000000000 - 1900.000 0.967007451 0.028160540 0.004832009 1.000000000 - 1950.000 0.968121781 0.027872422 0.004005797 1.000000000 - 2000.000 0.968769852 0.027741236 0.003488912 1.000000000 - 2050.000 0.969194684 0.027675885 0.003129431 1.000000000 - 2100.000 0.969495809 0.027640240 0.002863951 1.000000000 - 2150.000 0.969724271 0.027618418 0.002657311 1.000000000 - 2200.000 0.969898101 0.027604152 0.002497747 1.000000000 - 2250.000 0.970041153 0.027594663 0.002364184 1.000000000 - 2300.000 0.970154645 0.027587297 0.002258057 1.000000000 - 2350.000 0.970251614 0.027582413 0.002165972 1.000000000 - 2400.000 0.970332227 0.027579681 0.002088092 1.000000000 - 2450.000 0.970406605 0.027577425 0.002015971 1.000000000 - 2500.000 0.970466713 0.027576338 0.001956949 1.000000000 - 2550.000 0.970515495 0.027576104 0.001908401 1.000000000 - 2600.000 0.970558480 0.027575474 0.001866046 1.000000000 - 2650.000 0.970588976 0.027573445 0.001837579 1.000000000 - 2700.000 0.970600199 0.027574899 0.001824902 1.000000000 - 2750.000 0.970608917 0.027575592 0.001815491 1.000000000 - 2800.000 0.970610372 0.027576670 0.001812958 1.000000000 - 2850.000 0.970603658 0.027578095 0.001818246 1.000000000 - 2900.000 0.970585984 0.027578804 0.001835212 1.000000000 - 2950.000 0.970565186 0.027579980 0.001854833 1.000000000 - 3000.000 0.970536136 0.027581481 0.001882383 1.000000000 - 3050.000 0.970504266 0.027583141 0.001912593 1.000000000 - 3100.000 0.970469278 0.027584513 0.001946210 1.000000000 - 3150.000 0.970423696 0.027587269 0.001989035 1.000000000 - 3200.000 0.970383534 0.027588692 0.002027774 1.000000000 - 3250.000 0.970327292 0.027588576 0.002084132 1.000000000 - 3300.000 0.970264127 0.027589809 0.002146064 1.000000000 - 3350.000 0.970191851 0.027592202 0.002215947 1.000000000 - 3400.000 0.970114359 0.027593545 0.002292096 1.000000000 - 3450.000 0.970024801 0.027594934 0.002380265 1.000000000 - 3500.000 0.969911514 0.027596979 0.002491507 1.000000000 + 50.000 0.000000000 0.000000000 1.000000000 1.000000000 + 100.000 0.000000000 0.000000000 1.000000000 1.000000000 + 150.000 0.000000000 0.000000000 1.000000000 1.000000000 + 200.000 0.000000000 0.000000000 1.000000000 1.000000000 + 250.000 0.000000000 0.000000000 1.000000000 1.000000000 + 300.000 0.000000000 0.000000000 1.000000000 1.000000000 + 350.000 0.000000000 0.000000000 1.000000000 1.000000000 + 400.000 0.000000000 0.000000000 1.000000000 1.000000000 + 450.000 0.000000000 0.000000000 1.000000000 1.000000000 + 500.000 0.000000000 0.000000000 1.000000000 1.000000000 + 550.000 0.000000000 0.000000000 1.000000000 1.000000000 + 600.000 0.000000000 0.000000000 1.000000000 1.000000000 + 650.000 0.000000000 0.000000000 1.000000000 1.000000000 + 700.000 0.000000000 0.000000000 1.000000000 1.000000000 + 750.000 0.000000000 0.000000000 1.000000000 1.000000000 + 800.000 0.000000000 0.000000000 1.000000000 1.000000000 + 850.000 0.000000000 0.000000000 1.000000000 1.000000000 + 900.000 0.000000000 0.000000000 1.000000000 1.000000000 + 950.000 0.000000000 0.000000000 1.000000000 1.000000000 + 1000.000 0.000000000 0.000000001 0.999999999 1.000000000 + 1050.000 0.000000001 0.000000045 0.999999954 1.000000000 + 1100.000 0.000000057 0.000001370 0.999998573 1.000000000 + 1150.000 0.000002663 0.000026289 0.999971047 1.000000000 + 1200.000 0.000064491 0.000317444 0.999618065 1.000000000 + 1250.000 0.000858264 0.002408178 0.996733558 1.000000000 + 1300.000 0.006713756 0.011630502 0.981655741 1.000000000 + 1350.000 0.032988442 0.036757736 0.930253821 1.000000000 + 1400.000 0.108613647 0.078833476 0.812552878 1.000000000 + 1450.000 0.255264729 0.119548803 0.625186468 1.000000000 + 1500.000 0.455618592 0.134064974 0.410316434 1.000000000 + 1550.000 0.656452641 0.117070154 0.226477205 1.000000000 + 1600.000 0.809649704 0.085174764 0.105175532 1.000000000 + 1650.000 0.901497051 0.056982853 0.041520096 1.000000000 + 1700.000 0.946016403 0.039795078 0.014188519 1.000000000 + 1750.000 0.963885784 0.031778045 0.004336170 1.000000000 + 1800.000 0.969940096 0.028774768 0.001285136 1.000000000 + 1850.000 0.971694840 0.027848369 0.000456791 1.000000000 + 1900.000 0.972132363 0.027611587 0.000256050 1.000000000 + 1950.000 0.972225554 0.027562520 0.000211925 1.000000000 + 2000.000 0.972241922 0.027555075 0.000203003 1.000000000 + 2050.000 0.972243993 0.027554683 0.000201324 1.000000000 + 2100.000 0.972244035 0.027554936 0.000201029 1.000000000 + 2150.000 0.972243951 0.027555068 0.000200981 1.000000000 + 2200.000 0.972243914 0.027555112 0.000200974 1.000000000 + 2250.000 0.972243903 0.027555124 0.000200973 1.000000000 + 2300.000 0.972243900 0.027555127 0.000200973 1.000000000 + 2350.000 0.972243899 0.027555128 0.000200973 1.000000000 + 2400.000 0.972243899 0.027555128 0.000200973 1.000000000 + 2450.000 0.972243899 0.027555128 0.000200973 1.000000000 + 2500.000 0.972243899 0.027555128 0.000200973 1.000000000 + 2550.000 0.972243899 0.027555128 0.000200973 1.000000000 + 2600.000 0.972243899 0.027555128 0.000200973 1.000000000 + 2650.000 0.972243899 0.027555128 0.000200973 1.000000000 + 2700.000 0.972243899 0.027555128 0.000200973 1.000000000 + 2750.000 0.972243899 0.027555128 0.000200973 1.000000000 + 2800.000 0.972243899 0.027555128 0.000200973 1.000000000 + 2850.000 0.972243899 0.027555128 0.000200973 1.000000000 + 2900.000 0.972243899 0.027555128 0.000200973 1.000000000 + 2950.000 0.972243899 0.027555128 0.000200973 1.000000000 + 3000.000 0.972243899 0.027555128 0.000200973 1.000000000 + 3050.000 0.972243899 0.027555128 0.000200973 1.000000000 + 3100.000 0.972243899 0.027555128 0.000200973 1.000000000 + 3150.000 0.972243899 0.027555128 0.000200973 1.000000000 + 3200.000 0.972243899 0.027555128 0.000200973 1.000000000 + 3250.000 0.972243899 0.027555128 0.000200973 1.000000000 + 3300.000 0.972243899 0.027555128 0.000200973 1.000000000 + 3350.000 0.972243899 0.027555128 0.000200973 1.000000000 + 3400.000 0.972243899 0.027555128 0.000200973 1.000000000 + 3450.000 0.972243898 0.027555128 0.000200974 1.000000000 + 3500.000 0.972243889 0.027555128 0.000200983 1.000000000 diff --git a/tests/RT_Autocorrelation_OH_1D/qdyn.out b/tests/RT_Autocorrelation_OH_1D/qdyn.out index 4997991..b128efd 100644 --- a/tests/RT_Autocorrelation_OH_1D/qdyn.out +++ b/tests/RT_Autocorrelation_OH_1D/qdyn.out @@ -15,7 +15,7 @@ Printing WF: OFF Electric field: OFF Autocorrelation function: ON - Norm conservation threshold (norm_thresh) set to 0.10000000 + Norm conservation threshold (norm_thresh) set to 0.01000000 ### Initialization ### Diabatic electronic Hamiltonian (H_el) read from files (H.i.j.dat) @@ -26,12 +26,12 @@ Adiabatic energies and transformation matrix U calculated. Time-independent problem, exp(H_el) built. --------- - Generating initial gaussian wave packet. - initial state: 1 + Generating initial wave packet. + Initial state: 1 + * Gaussian wave packet parameters: 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 diff --git a/tests/RT_DoubleWell_1D/pop_ad.dat b/tests/RT_DoubleWell_1D/pop_ad.dat index cef77be..e429a11 100644 --- a/tests/RT_DoubleWell_1D/pop_ad.dat +++ b/tests/RT_DoubleWell_1D/pop_ad.dat @@ -1,202 +1,202 @@ # time adiabatic populations (1, 2, 3, ...) norm - 0.000 0.000000006 0.999999994 1.000000000 - 50.000 0.000000007 0.999999993 1.000000000 - 100.000 0.000000010 0.999999990 1.000000000 - 150.000 0.000000013 0.999999987 1.000000000 - 200.000 0.000000016 0.999999984 1.000000000 - 250.000 0.000000018 0.999999982 1.000000000 - 300.000 0.000000022 0.999999978 1.000000000 - 350.000 0.000000037 0.999999963 1.000000000 - 400.000 0.000000080 0.999999920 1.000000000 - 450.000 0.000000204 0.999999796 1.000000000 - 500.000 0.000000565 0.999999435 1.000000000 - 550.000 0.000001657 0.999998343 1.000000000 - 600.000 0.000005099 0.999994901 1.000000000 - 650.000 0.000016340 0.999983660 1.000000000 - 700.000 0.000054149 0.999945851 1.000000000 - 750.000 0.000183851 0.999816149 1.000000000 - 800.000 0.000629656 0.999370344 1.000000000 - 850.000 0.002124260 0.997875740 1.000000000 - 900.000 0.006846652 0.993153348 1.000000000 - 950.000 0.020387654 0.979612346 1.000000000 - 1000.000 0.054336458 0.945663542 1.000000000 - 1050.000 0.126251041 0.873748959 1.000000000 - 1100.000 0.251134654 0.748865346 1.000000000 - 1150.000 0.424351957 0.575648043 1.000000000 - 1200.000 0.612066806 0.387933194 1.000000000 - 1250.000 0.768038070 0.231961930 1.000000000 - 1300.000 0.865615585 0.134384415 1.000000000 - 1350.000 0.910365096 0.089634904 1.000000000 - 1400.000 0.924302735 0.075697265 1.000000000 - 1450.000 0.926171444 0.073828556 1.000000000 - 1500.000 0.925246117 0.074753883 1.000000000 - 1550.000 0.924420514 0.075579486 1.000000000 - 1600.000 0.924065624 0.075934376 1.000000000 - 1650.000 0.923973207 0.076026793 1.000000000 - 1700.000 0.923964853 0.076035147 1.000000000 - 1750.000 0.923969233 0.076030767 1.000000000 - 1800.000 0.923971436 0.076028564 1.000000000 - 1850.000 0.923971869 0.076028131 1.000000000 - 1900.000 0.923971876 0.076028124 1.000000000 - 1950.000 0.923971863 0.076028137 1.000000000 - 2000.000 0.923971865 0.076028135 1.000000000 - 2050.000 0.923971874 0.076028126 1.000000000 - 2100.000 0.923971888 0.076028112 1.000000000 - 2150.000 0.923971910 0.076028090 1.000000000 - 2200.000 0.923971946 0.076028054 1.000000000 - 2250.000 0.923972007 0.076027993 1.000000000 - 2300.000 0.923972109 0.076027891 1.000000000 - 2350.000 0.923972285 0.076027715 1.000000000 - 2400.000 0.923972589 0.076027411 1.000000000 - 2450.000 0.923973124 0.076026876 1.000000000 - 2500.000 0.923974074 0.076025926 1.000000000 - 2550.000 0.923975778 0.076024222 1.000000000 - 2600.000 0.923978863 0.076021137 1.000000000 - 2650.000 0.923984494 0.076015506 1.000000000 - 2700.000 0.923994834 0.076005166 1.000000000 - 2750.000 0.924013896 0.075986104 1.000000000 - 2800.000 0.924049094 0.075950906 1.000000000 - 2850.000 0.924113982 0.075886018 1.000000000 - 2900.000 0.924232965 0.075767035 1.000000000 - 2950.000 0.924449003 0.075550997 1.000000000 - 3000.000 0.924835367 0.075164633 1.000000000 - 3050.000 0.925511747 0.074488253 1.000000000 - 3100.000 0.926662589 0.073337411 1.000000000 - 3150.000 0.928550418 0.071449582 1.000000000 - 3200.000 0.931509110 0.068490890 1.000000000 - 3250.000 0.935895012 0.064104988 1.000000000 - 3300.000 0.941976556 0.058023444 1.000000000 - 3350.000 0.949768556 0.050231444 1.000000000 - 3400.000 0.958870541 0.041129459 1.000000000 - 3450.000 0.968423477 0.031576523 1.000000000 - 3500.000 0.977291342 0.022708658 1.000000000 - 3550.000 0.984449617 0.015550383 1.000000000 - 3600.000 0.989380138 0.010619862 1.000000000 - 3650.000 0.992212556 0.007787444 1.000000000 - 3700.000 0.993526978 0.006473022 1.000000000 - 3750.000 0.993992161 0.006007839 1.000000000 - 3800.000 0.994098815 0.005901185 1.000000000 - 3850.000 0.994100522 0.005899478 1.000000000 - 3900.000 0.994088611 0.005911389 1.000000000 - 3950.000 0.994082210 0.005917790 1.000000000 - 4000.000 0.994080233 0.005919767 1.000000000 - 4050.000 0.994079878 0.005920122 1.000000000 - 4100.000 0.994079888 0.005920112 1.000000000 - 4150.000 0.994079942 0.005920058 1.000000000 - 4200.000 0.994080004 0.005919996 1.000000000 - 4250.000 0.994080085 0.005919915 1.000000000 - 4300.000 0.994080195 0.005919805 1.000000000 - 4350.000 0.994080348 0.005919652 1.000000000 - 4400.000 0.994080561 0.005919439 1.000000000 - 4450.000 0.994080858 0.005919142 1.000000000 - 4500.000 0.994081274 0.005918726 1.000000000 - 4550.000 0.994081848 0.005918152 1.000000000 - 4600.000 0.994082540 0.005917460 1.000000000 - 4650.000 0.994082616 0.005917384 1.000000000 - 4700.000 0.994076554 0.005923446 1.000000000 - 4750.000 0.994029172 0.005970828 1.000000000 - 4800.000 0.993740520 0.006259480 1.000000000 - 4850.000 0.992244952 0.007755048 1.000000000 - 4900.000 0.985872116 0.014127884 1.000000000 - 4950.000 0.964466267 0.035533733 1.000000000 - 5000.000 0.909367137 0.090632863 1.000000000 - 5050.000 0.802085199 0.197914801 1.000000000 - 5100.000 0.644337182 0.355662818 1.000000000 - 5150.000 0.468128244 0.531871756 1.000000000 - 5200.000 0.317056198 0.682943802 1.000000000 - 5250.000 0.216565618 0.783434382 1.000000000 - 5300.000 0.164507616 0.835492384 1.000000000 - 5350.000 0.144020477 0.855979523 1.000000000 - 5400.000 0.138756816 0.861243184 1.000000000 - 5450.000 0.138882408 0.861117592 1.000000000 - 5500.000 0.140135585 0.859864415 1.000000000 - 5550.000 0.141228042 0.858771958 1.000000000 - 5600.000 0.142011743 0.857988257 1.000000000 - 5650.000 0.142614942 0.857385058 1.000000000 - 5700.000 0.143149165 0.856850835 1.000000000 - 5750.000 0.143658474 0.856341526 1.000000000 - 5800.000 0.144140648 0.855859352 1.000000000 - 5850.000 0.144574519 0.855425481 1.000000000 - 5900.000 0.144938072 0.855061928 1.000000000 - 5950.000 0.145218368 0.854781632 1.000000000 - 6000.000 0.145415213 0.854584787 1.000000000 - 6050.000 0.145539621 0.854460379 1.000000000 - 6100.000 0.145609299 0.854390701 1.000000000 - 6150.000 0.145643327 0.854356673 1.000000000 - 6200.000 0.145657527 0.854342473 1.000000000 - 6250.000 0.145662364 0.854337636 1.000000000 - 6300.000 0.145663586 0.854336414 1.000000000 - 6350.000 0.145663786 0.854336214 1.000000000 - 6400.000 0.145663824 0.854336176 1.000000000 - 6450.000 0.145663892 0.854336108 1.000000000 - 6500.000 0.145664011 0.854335989 1.000000000 - 6550.000 0.145664165 0.854335835 1.000000000 - 6600.000 0.145664319 0.854335681 1.000000000 - 6650.000 0.145664374 0.854335626 1.000000000 - 6700.000 0.145664096 0.854335904 1.000000000 - 6750.000 0.145663190 0.854336810 1.000000000 - 6800.000 0.145662249 0.854337751 1.000000000 - 6850.000 0.145666698 0.854333302 1.000000000 - 6900.000 0.145698345 0.854301655 1.000000000 - 6950.000 0.145821272 0.854178728 1.000000000 - 7000.000 0.146186663 0.853813337 1.000000000 - 7050.000 0.147091638 0.852908362 1.000000000 - 7100.000 0.149044232 0.850955768 1.000000000 - 7150.000 0.152884049 0.847115951 1.000000000 - 7200.000 0.160191713 0.839808287 1.000000000 - 7250.000 0.174398405 0.825601595 1.000000000 - 7300.000 0.202476066 0.797523934 1.000000000 - 7350.000 0.254983844 0.745016156 1.000000000 - 7400.000 0.340344147 0.659655853 1.000000000 - 7450.000 0.453681547 0.546318453 1.000000000 - 7500.000 0.571721224 0.428278776 1.000000000 - 7550.000 0.665355933 0.334644067 1.000000000 - 7600.000 0.720112607 0.279887393 1.000000000 - 7650.000 0.742062861 0.257937139 1.000000000 - 7700.000 0.746294347 0.253705653 1.000000000 - 7750.000 0.744680159 0.255319841 1.000000000 - 7800.000 0.742667785 0.257332215 1.000000000 - 7850.000 0.741576381 0.258423619 1.000000000 - 7900.000 0.741202558 0.258797442 1.000000000 - 7950.000 0.741143139 0.258856861 1.000000000 - 8000.000 0.741168387 0.258831613 1.000000000 - 8050.000 0.741201225 0.258798775 1.000000000 - 8100.000 0.741228520 0.258771480 1.000000000 - 8150.000 0.741251070 0.258748930 1.000000000 - 8200.000 0.741269770 0.258730230 1.000000000 - 8250.000 0.741284952 0.258715048 1.000000000 - 8300.000 0.741296868 0.258703132 1.000000000 - 8350.000 0.741305532 0.258694468 1.000000000 - 8400.000 0.741311243 0.258688757 1.000000000 - 8450.000 0.741315003 0.258684997 1.000000000 - 8500.000 0.741317528 0.258682472 1.000000000 - 8550.000 0.741318909 0.258681091 1.000000000 - 8600.000 0.741319698 0.258680302 1.000000000 - 8650.000 0.741320036 0.258679964 1.000000000 - 8700.000 0.741315975 0.258684025 1.000000000 - 8750.000 0.741290131 0.258709869 1.000000000 - 8800.000 0.741182684 0.258817316 1.000000000 - 8850.000 0.740823210 0.259176790 1.000000000 - 8900.000 0.739841727 0.260158273 1.000000000 - 8950.000 0.737672034 0.262327966 1.000000000 - 9000.000 0.733749582 0.266250418 1.000000000 - 9050.000 0.727824341 0.272175659 1.000000000 - 9100.000 0.720190971 0.279809029 1.000000000 - 9150.000 0.711686604 0.288313396 1.000000000 - 9200.000 0.703443283 0.296556717 1.000000000 - 9250.000 0.696543484 0.303456516 1.000000000 - 9300.000 0.691790970 0.308209030 1.000000000 - 9350.000 0.689706993 0.310293007 1.000000000 - 9400.000 0.690700549 0.309299451 1.000000000 - 9450.000 0.695273192 0.304726808 1.000000000 - 9500.000 0.704119219 0.295880781 1.000000000 - 9550.000 0.718019292 0.281980708 1.000000000 - 9600.000 0.737482066 0.262517934 1.000000000 - 9650.000 0.762198600 0.237801400 1.000000000 - 9700.000 0.790554647 0.209445353 1.000000000 - 9750.000 0.819596407 0.180403593 1.000000000 - 9800.000 0.845743032 0.154256968 1.000000000 - 9850.000 0.866064280 0.133935720 1.000000000 - 9900.000 0.879398186 0.120601814 1.000000000 - 9950.000 0.886560302 0.113439698 1.000000000 - 10000.000 0.889550112 0.110449888 1.000000000 + 0.000 0.000000006 0.999999980 0.999999986 + 50.000 0.000000007 0.999999979 0.999999986 + 100.000 0.000000010 0.999999976 0.999999986 + 150.000 0.000000013 0.999999973 0.999999986 + 200.000 0.000000016 0.999999970 0.999999986 + 250.000 0.000000018 0.999999968 0.999999986 + 300.000 0.000000022 0.999999964 0.999999986 + 350.000 0.000000037 0.999999949 0.999999986 + 400.000 0.000000080 0.999999906 0.999999986 + 450.000 0.000000204 0.999999782 0.999999986 + 500.000 0.000000565 0.999999422 0.999999986 + 550.000 0.000001657 0.999998329 0.999999986 + 600.000 0.000005099 0.999994887 0.999999986 + 650.000 0.000016340 0.999983647 0.999999986 + 700.000 0.000054149 0.999945837 0.999999986 + 750.000 0.000183851 0.999816135 0.999999986 + 800.000 0.000629656 0.999370330 0.999999986 + 850.000 0.002124260 0.997875726 0.999999986 + 900.000 0.006846652 0.993153334 0.999999986 + 950.000 0.020387653 0.979612333 0.999999986 + 1000.000 0.054336457 0.945663529 0.999999986 + 1050.000 0.126251039 0.873748947 0.999999986 + 1100.000 0.251134650 0.748865336 0.999999986 + 1150.000 0.424351951 0.575648035 0.999999986 + 1200.000 0.612066798 0.387933188 0.999999986 + 1250.000 0.768038059 0.231961927 0.999999986 + 1300.000 0.865615573 0.134384414 0.999999986 + 1350.000 0.910365083 0.089634903 0.999999986 + 1400.000 0.924302722 0.075697264 0.999999986 + 1450.000 0.926171431 0.073828555 0.999999986 + 1500.000 0.925246104 0.074753882 0.999999986 + 1550.000 0.924420501 0.075579485 0.999999986 + 1600.000 0.924065611 0.075934375 0.999999986 + 1650.000 0.923973194 0.076026792 0.999999986 + 1700.000 0.923964840 0.076035146 0.999999986 + 1750.000 0.923969220 0.076030766 0.999999986 + 1800.000 0.923971423 0.076028563 0.999999986 + 1850.000 0.923971856 0.076028130 0.999999986 + 1900.000 0.923971863 0.076028123 0.999999986 + 1950.000 0.923971850 0.076028136 0.999999986 + 2000.000 0.923971852 0.076028134 0.999999986 + 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0.258688754 0.999999986 + 8450.000 0.741314993 0.258684993 0.999999986 + 8500.000 0.741317517 0.258682469 0.999999986 + 8550.000 0.741318899 0.258681087 0.999999986 + 8600.000 0.741319688 0.258680298 0.999999986 + 8650.000 0.741320026 0.258679960 0.999999986 + 8700.000 0.741315964 0.258684022 0.999999986 + 8750.000 0.741290121 0.258709865 0.999999986 + 8800.000 0.741182674 0.258817313 0.999999986 + 8850.000 0.740823199 0.259176787 0.999999986 + 8900.000 0.739841717 0.260158269 0.999999986 + 8950.000 0.737672024 0.262327962 0.999999986 + 9000.000 0.733749571 0.266250415 0.999999986 + 9050.000 0.727824331 0.272175655 0.999999986 + 9100.000 0.720190961 0.279809025 0.999999986 + 9150.000 0.711686594 0.288313392 0.999999986 + 9200.000 0.703443273 0.296556713 0.999999986 + 9250.000 0.696543475 0.303456512 0.999999986 + 9300.000 0.691790960 0.308209026 0.999999986 + 9350.000 0.689706983 0.310293003 0.999999986 + 9400.000 0.690700540 0.309299446 0.999999986 + 9450.000 0.695273182 0.304726804 0.999999986 + 9500.000 0.704119209 0.295880777 0.999999986 + 9550.000 0.718019282 0.281980704 0.999999986 + 9600.000 0.737482056 0.262517930 0.999999986 + 9650.000 0.762198589 0.237801397 0.999999986 + 9700.000 0.790554636 0.209445350 0.999999986 + 9750.000 0.819596396 0.180403590 0.999999986 + 9800.000 0.845743020 0.154256966 0.999999986 + 9850.000 0.866064268 0.133935718 0.999999986 + 9900.000 0.879398174 0.120601812 0.999999986 + 9950.000 0.886560289 0.113439697 0.999999986 + 10000.000 0.889550099 0.110449887 0.999999986 diff --git a/tests/RT_DoubleWell_1D/pop_diab.dat b/tests/RT_DoubleWell_1D/pop_diab.dat index c5b01be..b9387ed 100644 --- a/tests/RT_DoubleWell_1D/pop_diab.dat +++ b/tests/RT_DoubleWell_1D/pop_diab.dat @@ -1,202 +1,202 @@ # time diabatic populations (1, 2, 3, ...) norm - 0.000 0.000000000 1.000000000 1.000000000 - 50.000 0.000000004 0.999999996 1.000000000 - 100.000 0.000000015 0.999999985 1.000000000 - 150.000 0.000000029 0.999999971 1.000000000 - 200.000 0.000000042 0.999999958 1.000000000 - 250.000 0.000000055 0.999999945 1.000000000 - 300.000 0.000000073 0.999999927 1.000000000 - 350.000 0.000000111 0.999999889 1.000000000 - 400.000 0.000000202 0.999999798 1.000000000 - 450.000 0.000000418 0.999999582 1.000000000 - 500.000 0.000000938 0.999999062 1.000000000 - 550.000 0.000002209 0.999997791 1.000000000 - 600.000 0.000005377 0.999994623 1.000000000 - 650.000 0.000013369 0.999986631 1.000000000 - 700.000 0.000033520 0.999966480 1.000000000 - 750.000 0.000083639 0.999916361 1.000000000 - 800.000 0.000204928 0.999795072 1.000000000 - 850.000 0.000486692 0.999513308 1.000000000 - 900.000 0.001106646 0.998893354 1.000000000 - 950.000 0.002381731 0.997618269 1.000000000 - 1000.000 0.004802245 0.995197755 1.000000000 - 1050.000 0.008991942 0.991008058 1.000000000 - 1100.000 0.015527998 0.984472002 1.000000000 - 1150.000 0.024615297 0.975384703 1.000000000 - 1200.000 0.035750526 0.964249474 1.000000000 - 1250.000 0.047636216 0.952363784 1.000000000 - 1300.000 0.058540369 0.941459631 1.000000000 - 1350.000 0.066992059 0.933007941 1.000000000 - 1400.000 0.072388201 0.927611799 1.000000000 - 1450.000 0.075101806 0.924898194 1.000000000 - 1500.000 0.076068793 0.923931207 1.000000000 - 1550.000 0.076219136 0.923780864 1.000000000 - 1600.000 0.076139978 0.923860022 1.000000000 - 1650.000 0.076066006 0.923933994 1.000000000 - 1700.000 0.076035238 0.923964762 1.000000000 - 1750.000 0.076028118 0.923971882 1.000000000 - 1800.000 0.076027720 0.923972280 1.000000000 - 1850.000 0.076028039 0.923971961 1.000000000 - 1900.000 0.076028146 0.923971854 1.000000000 - 1950.000 0.076028153 0.923971847 1.000000000 - 2000.000 0.076028147 0.923971853 1.000000000 - 2050.000 0.076028141 0.923971859 1.000000000 - 2100.000 0.076028134 0.923971866 1.000000000 - 2150.000 0.076028122 0.923971878 1.000000000 - 2200.000 0.076028105 0.923971895 1.000000000 - 2250.000 0.076028079 0.923971921 1.000000000 - 2300.000 0.076028038 0.923971962 1.000000000 - 2350.000 0.076027975 0.923972025 1.000000000 - 2400.000 0.076027874 0.923972126 1.000000000 - 2450.000 0.076027713 0.923972287 1.000000000 - 2500.000 0.076027451 0.923972549 1.000000000 - 2550.000 0.076027023 0.923972977 1.000000000 - 2600.000 0.076026317 0.923973683 1.000000000 - 2650.000 0.076025147 0.923974853 1.000000000 - 2700.000 0.076023197 0.923976803 1.000000000 - 2750.000 0.076019938 0.923980062 1.000000000 - 2800.000 0.076014492 0.923985508 1.000000000 - 2850.000 0.076005414 0.923994586 1.000000000 - 2900.000 0.075990366 0.924009634 1.000000000 - 2950.000 0.075965655 0.924034345 1.000000000 - 3000.000 0.075925613 0.924074387 1.000000000 - 3050.000 0.075861875 0.924138125 1.000000000 - 3100.000 0.075762704 0.924237296 1.000000000 - 3150.000 0.075612707 0.924387293 1.000000000 - 3200.000 0.075393479 0.924606521 1.000000000 - 3250.000 0.075085875 0.924914125 1.000000000 - 3300.000 0.074674443 0.925325557 1.000000000 - 3350.000 0.074153850 0.925846150 1.000000000 - 3400.000 0.073535827 0.926464173 1.000000000 - 3450.000 0.072853589 0.927146411 1.000000000 - 3500.000 0.072160084 0.927839916 1.000000000 - 3550.000 0.071517906 0.928482094 1.000000000 - 3600.000 0.070982811 0.929017189 1.000000000 - 3650.000 0.070587348 0.929412652 1.000000000 - 3700.000 0.070332764 0.929667236 1.000000000 - 3750.000 0.070193502 0.929806498 1.000000000 - 3800.000 0.070131274 0.929868726 1.000000000 - 3850.000 0.070110305 0.929889695 1.000000000 - 3900.000 0.070106211 0.929893789 1.000000000 - 3950.000 0.070106703 0.929893297 1.000000000 - 4000.000 0.070107498 0.929892502 1.000000000 - 4050.000 0.070107857 0.929892143 1.000000000 - 4100.000 0.070107959 0.929892041 1.000000000 - 4150.000 0.070107983 0.929892017 1.000000000 - 4200.000 0.070107995 0.929892005 1.000000000 - 4250.000 0.070108011 0.929891989 1.000000000 - 4300.000 0.070108034 0.929891966 1.000000000 - 4350.000 0.070108064 0.929891936 1.000000000 - 4400.000 0.070108103 0.929891897 1.000000000 - 4450.000 0.070108154 0.929891846 1.000000000 - 4500.000 0.070108224 0.929891776 1.000000000 - 4550.000 0.070108327 0.929891673 1.000000000 - 4600.000 0.070108522 0.929891478 1.000000000 - 4650.000 0.070109133 0.929890867 1.000000000 - 4700.000 0.070111858 0.929888142 1.000000000 - 4750.000 0.070124276 0.929875724 1.000000000 - 4800.000 0.070174481 0.929825519 1.000000000 - 4850.000 0.070348035 0.929651965 1.000000000 - 4900.000 0.070856779 0.929143221 1.000000000 - 4950.000 0.072120621 0.927879379 1.000000000 - 5000.000 0.074787284 0.925212716 1.000000000 - 5050.000 0.079582021 0.920417979 1.000000000 - 5100.000 0.086955255 0.913044745 1.000000000 - 5150.000 0.096684193 0.903315807 1.000000000 - 5200.000 0.107723948 0.892276052 1.000000000 - 5250.000 0.118502350 0.881497650 1.000000000 - 5300.000 0.127536747 0.872463253 1.000000000 - 5350.000 0.133995894 0.866004106 1.000000000 - 5400.000 0.137878720 0.862121280 1.000000000 - 5450.000 0.139779725 0.860220275 1.000000000 - 5500.000 0.140477034 0.859522966 1.000000000 - 5550.000 0.140611077 0.859388923 1.000000000 - 5600.000 0.140567116 0.859432884 1.000000000 - 5650.000 0.140513987 0.859486013 1.000000000 - 5700.000 0.140496191 0.859503809 1.000000000 - 5750.000 0.140509033 0.859490967 1.000000000 - 5800.000 0.140537925 0.859462075 1.000000000 - 5850.000 0.140571619 0.859428381 1.000000000 - 5900.000 0.140603686 0.859396314 1.000000000 - 5950.000 0.140630975 0.859369025 1.000000000 - 6000.000 0.140652265 0.859347735 1.000000000 - 6050.000 0.140667532 0.859332468 1.000000000 - 6100.000 0.140677529 0.859322471 1.000000000 - 6150.000 0.140683439 0.859316561 1.000000000 - 6200.000 0.140686546 0.859313454 1.000000000 - 6250.000 0.140687967 0.859312033 1.000000000 - 6300.000 0.140688514 0.859311486 1.000000000 - 6350.000 0.140688680 0.859311320 1.000000000 - 6400.000 0.140688713 0.859311287 1.000000000 - 6450.000 0.140688712 0.859311288 1.000000000 - 6500.000 0.140688709 0.859311291 1.000000000 - 6550.000 0.140688718 0.859311282 1.000000000 - 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0.999999986 + 7200.000 0.147578967 0.852421019 0.999999986 + 7250.000 0.155567228 0.844432758 0.999999986 + 7300.000 0.168292368 0.831707618 0.999999986 + 7350.000 0.186189455 0.813810531 0.999999986 + 7400.000 0.208719722 0.791280264 0.999999986 + 7450.000 0.234286827 0.765713159 0.999999986 + 7500.000 0.260437129 0.739562857 0.999999986 + 7550.000 0.284358292 0.715641694 0.999999986 + 7600.000 0.303633721 0.696366265 0.999999986 + 7650.000 0.317008176 0.682991810 0.999999986 + 7700.000 0.324737441 0.675262546 0.999999986 + 7750.000 0.328252814 0.671747172 0.999999986 + 7800.000 0.329350561 0.670649425 0.999999986 + 7850.000 0.329452420 0.670547566 0.999999986 + 7900.000 0.329327944 0.670672042 0.999999986 + 7950.000 0.329237218 0.670762768 0.999999986 + 8000.000 0.329202887 0.670797100 0.999999986 + 8050.000 0.329194474 0.670805512 0.999999986 + 8100.000 0.329192386 0.670807600 0.999999986 + 8150.000 0.329190836 0.670809150 0.999999986 + 8200.000 0.329189244 0.670810742 0.999999986 + 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0.324718193 0.675281793 0.999999986 + 9350.000 0.323487248 0.676512738 0.999999986 + 9400.000 0.321996952 0.678003034 0.999999986 + 9450.000 0.320145073 0.679854913 0.999999986 + 9500.000 0.317819444 0.682180542 0.999999986 + 9550.000 0.314929649 0.685070338 0.999999986 + 9600.000 0.311444999 0.688554987 0.999999986 + 9650.000 0.307429054 0.692570932 0.999999986 + 9700.000 0.303058073 0.696941913 0.999999986 + 9750.000 0.298611030 0.701388956 0.999999986 + 9800.000 0.294424443 0.705575543 0.999999986 + 9850.000 0.290817657 0.709182329 0.999999986 + 9900.000 0.288010697 0.711989289 0.999999986 + 9950.000 0.286068071 0.713931915 0.999999986 + 10000.000 0.284896288 0.715103698 0.999999986 diff --git a/tests/RT_DoubleWell_1D/qdyn.out b/tests/RT_DoubleWell_1D/qdyn.out index beb59da..2edcf69 100644 --- a/tests/RT_DoubleWell_1D/qdyn.out +++ b/tests/RT_DoubleWell_1D/qdyn.out @@ -15,7 +15,7 @@ Printing WF: OFF Electric field: OFF Autocorrelation function: OFF - Norm conservation threshold (norm_thresh) set to 0.10000000 + Norm conservation threshold (norm_thresh) set to 0.01000000 ### Initialization ### Diabatic electronic Hamiltonian (H_el) read from files (H.i.j.dat) @@ -26,12 +26,12 @@ Adiabatic energies and transformation matrix U calculated. Time-independent problem, exp(H_el) built. --------- - Generating initial gaussian wave packet. - initial state: 2 + Generating initial wave packet. + Initial state: 2 + * Gaussian wave packet parameters: x0: -1.00000 xsigma: 0.70711 px0: 0.00000 - norm: 1.00000 Diabatic populations file: pop_diab.dat Adiabatic populations file: pop_ad.dat diff --git a/tests/RT_HarmOsc_1D/qdyn.out b/tests/RT_HarmOsc_1D/qdyn.out index 964e2a9..d6b7536 100644 --- a/tests/RT_HarmOsc_1D/qdyn.out +++ b/tests/RT_HarmOsc_1D/qdyn.out @@ -15,18 +15,18 @@ Printing WF: ON Electric field: OFF Autocorrelation function: OFF - Norm conservation threshold (norm_thresh) set to 0.10000000 + Norm conservation threshold (norm_thresh) set to 0.01000000 ### Initialization ### Potential: 0.5*10.0*0.08**2*x**2 Time-independent problem, exp(H_el) built. --------- - Generating initial gaussian wave packet. - initial state: 1 + Generating initial wave packet. + Initial state: 1 + * Gaussian wave packet parameters: x0: 2.00000 xsigma: 0.40000 px0: 0.00000 - norm: 1.00000 --------- Diabatic wave function file: wf1d.1.dat diff --git a/tests/RT_LaserPulse_CH3I_1D/qdyn.out b/tests/RT_LaserPulse_CH3I_1D/qdyn.out index a3d7d17..aa653f5 100644 --- a/tests/RT_LaserPulse_CH3I_1D/qdyn.out +++ b/tests/RT_LaserPulse_CH3I_1D/qdyn.out @@ -18,7 +18,7 @@ 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 + Norm conservation threshold (norm_thresh) set to 0.01000000 ### Initialization ### Diabatic electronic Hamiltonian (H_el) read from files (H.i.j.dat) @@ -35,12 +35,12 @@ * = read from file * = 0 --------- - Generating initial gaussian wave packet. - initial state: 1 + Generating initial wave packet. + Initial state: 1 + * Gaussian wave packet parameters: x0: 0.05283 xsigma: 0.24949 px0: 0.00000 - norm: 1.00000 --------- Diabatic wave function file: wf1d.1.dat Adiabatic wave function file: wf1d_ad.1.dat diff --git a/tests/RT_Tully1_1D/pop_ad.dat b/tests/RT_Tully1_1D/pop_ad.dat index 67f8161..4b80958 100644 --- a/tests/RT_Tully1_1D/pop_ad.dat +++ b/tests/RT_Tully1_1D/pop_ad.dat @@ -1,802 +1,802 @@ # time adiabatic populations (1, 2, 3, ...) norm - 0.000 1.000000000 0.000000000 1.000000000 - 50.000 1.000000000 0.000000000 1.000000000 - 100.000 1.000000000 0.000000000 1.000000000 - 150.000 1.000000000 0.000000000 1.000000000 - 200.000 1.000000000 0.000000000 1.000000000 - 250.000 0.999999995 0.000000005 1.000000000 - 300.000 0.999999963 0.000000037 1.000000000 - 350.000 0.999999735 0.000000265 1.000000000 - 400.000 0.999998326 0.000001674 1.000000000 - 450.000 0.999990207 0.000009793 1.000000000 - 500.000 0.999945340 0.000054660 1.000000000 - 550.000 0.999712162 0.000287838 1.000000000 - 600.000 0.998643898 0.001356102 1.000000000 - 650.000 0.994590426 0.005409574 1.000000000 - 700.000 0.982265885 0.017734115 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40000.000 0.186208687 0.813791299 0.999999986 diff --git a/tests/RT_Tully1_1D/pop_diab.dat b/tests/RT_Tully1_1D/pop_diab.dat index f3c290f..07c50dd 100644 --- a/tests/RT_Tully1_1D/pop_diab.dat +++ b/tests/RT_Tully1_1D/pop_diab.dat @@ -1,802 +1,802 @@ # time diabatic populations (1, 2, 3, ...) norm - 0.000 1.000000000 0.000000000 1.000000000 - 50.000 1.000000000 0.000000000 1.000000000 - 100.000 1.000000000 0.000000000 1.000000000 - 150.000 1.000000000 0.000000000 1.000000000 - 200.000 1.000000000 0.000000000 1.000000000 - 250.000 0.999999998 0.000000002 1.000000000 - 300.000 0.999999982 0.000000018 1.000000000 - 350.000 0.999999873 0.000000127 1.000000000 - 400.000 0.999999236 0.000000764 1.000000000 - 450.000 0.999996076 0.000003924 1.000000000 - 500.000 0.999982756 0.000017244 1.000000000 - 550.000 0.999934908 0.000065092 1.000000000 - 600.000 0.999787571 0.000212429 1.000000000 - 650.000 0.999396068 0.000603932 1.000000000 - 700.000 0.998491557 0.001508443 1.000000000 - 750.000 0.996660339 0.003339661 1.000000000 - 800.000 0.993386524 0.006613476 1.000000000 - 850.000 0.988180408 0.011819592 1.000000000 - 900.000 0.980766841 0.019233159 1.000000000 - 950.000 0.971255606 0.028744394 1.000000000 - 1000.000 0.960201138 0.039798862 1.000000000 - 1050.000 0.948503353 0.051496647 1.000000000 - 1100.000 0.937181945 0.062818055 1.000000000 - 1150.000 0.927120260 0.072879740 1.000000000 - 1200.000 0.918881290 0.081118710 1.000000000 - 1250.000 0.912650271 0.087349729 1.000000000 - 1300.000 0.908293664 0.091706336 1.000000000 - 1350.000 0.905481709 0.094518291 1.000000000 - 1400.000 0.903815997 0.096184003 1.000000000 - 1450.000 0.902923745 0.097076255 1.000000000 - 1500.000 0.902507211 0.097492789 1.000000000 - 1550.000 0.902355695 0.097644305 1.000000000 - 1600.000 0.902334970 0.097665030 1.000000000 - 1650.000 0.902367834 0.097632166 1.000000000 - 1700.000 0.902414647 0.097585353 1.000000000 - 1750.000 0.902457963 0.097542037 1.000000000 - 1800.000 0.902492069 0.097507931 1.000000000 - 1850.000 0.902516665 0.097483335 1.000000000 - 1900.000 0.902533445 0.097466555 1.000000000 - 1950.000 0.902544469 0.097455531 1.000000000 - 2000.000 0.902551517 0.097448483 1.000000000 - 2050.000 0.902555921 0.097444079 1.000000000 - 2100.000 0.902558603 0.097441397 1.000000000 - 2150.000 0.902560164 0.097439836 1.000000000 - 2200.000 0.902560976 0.097439024 1.000000000 - 2250.000 0.902561262 0.097438738 1.000000000 - 2300.000 0.902561145 0.097438855 1.000000000 - 2350.000 0.902560684 0.097439316 1.000000000 - 2400.000 0.902559893 0.097440107 1.000000000 - 2450.000 0.902558757 0.097441243 1.000000000 - 2500.000 0.902557239 0.097442761 1.000000000 - 2550.000 0.902555283 0.097444717 1.000000000 - 2600.000 0.902552819 0.097447181 1.000000000 - 2650.000 0.902549763 0.097450237 1.000000000 - 2700.000 0.902546020 0.097453980 1.000000000 - 2750.000 0.902541487 0.097458513 1.000000000 - 2800.000 0.902536053 0.097463947 1.000000000 - 2850.000 0.902529605 0.097470395 1.000000000 - 2900.000 0.902522030 0.097477970 1.000000000 - 2950.000 0.902513218 0.097486782 1.000000000 - 3000.000 0.902503063 0.097496937 1.000000000 - 3050.000 0.902491472 0.097508528 1.000000000 - 3100.000 0.902478359 0.097521641 1.000000000 - 3150.000 0.902463654 0.097536346 1.000000000 - 3200.000 0.902447300 0.097552700 1.000000000 - 3250.000 0.902429253 0.097570747 1.000000000 - 3300.000 0.902409486 0.097590514 1.000000000 - 3350.000 0.902387990 0.097612010 1.000000000 - 3400.000 0.902364771 0.097635229 1.000000000 - 3450.000 0.902339856 0.097660144 1.000000000 - 3500.000 0.902313295 0.097686705 1.000000000 - 3550.000 0.902285161 0.097714839 1.000000000 - 3600.000 0.902255556 0.097744444 1.000000000 - 3650.000 0.902224609 0.097775391 1.000000000 - 3700.000 0.902192477 0.097807523 1.000000000 - 3750.000 0.902159343 0.097840657 1.000000000 - 3800.000 0.902125408 0.097874592 1.000000000 - 3850.000 0.902090890 0.097909110 1.000000000 - 3900.000 0.902056007 0.097943993 1.000000000 - 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0.999999986 diff --git a/tests/RT_Tully1_1D/qdyn.out b/tests/RT_Tully1_1D/qdyn.out index 5e9bbfe..81415dc 100644 --- a/tests/RT_Tully1_1D/qdyn.out +++ b/tests/RT_Tully1_1D/qdyn.out @@ -15,7 +15,7 @@ Printing WF: OFF Electric field: OFF Autocorrelation function: OFF - Norm conservation threshold (norm_thresh) set to 0.10000000 + Norm conservation threshold (norm_thresh) set to 0.01000000 ### Initialization ### Diabatic electronic Hamiltonian (H_el) read from files (H.i.j.dat) @@ -26,12 +26,12 @@ Adiabatic energies and transformation matrix U calculated. Time-independent problem, exp(H_el) built. --------- - Generating initial gaussian wave packet. - initial state: 1 + Generating initial wave packet. + Initial state: 1 + * Gaussian wave packet parameters: x0: -5.00000 xsigma: 0.70711 px0: 10.95445 - norm: 1.00000 Diabatic populations file: pop_diab.dat Adiabatic populations file: pop_ad.dat