mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-26 15:12:14 +02:00
113f0757ee
* Added/Updated files to save iterations Modified EZFIO.cfg to include iteratively saved data if the keyword of "full_ci_zmq/iterative" is set to true in the ezfio. The default is false. Will save the number of total iterations in full_ci_zmq/n_iter Saves the number of determinants in full_ci_zmq/n_det_iter Saves the energy in full_ci_zmq/energy_iter. Saves the energy_pt2 in full_ci_zmq/energybefore_pt2_iter These results are the same as the output of the program at every iteration. Modified fci_zmq.irp.f to include calls to fci_iterations.irp.f at each iteration (starting at N_det==1 and including the final call to do the final pt2 correction) Created fci_iterations as a subroutine to save the number of determinants, energy, and energy+pt2 for every iteration and saves the results in the full_ci_zmq output directory. * Updated files to include 3 save options Updated "iterative" in EZFIO.cfg to be an integer that can take the values of 1 (Append), 2 (Overwrite), or 3 (Do not save). Updated fci_iterations to be simpler and include the three options. Also updated the output so that only N_det, energy, and pt2 are output. The user must manipulate from there. * Delete fci_iterations.irp.f The file was modified and moved to fci_iterations.f90 * Fixed the comments * Rename fci_iterations to dump_fci_iterations_value Changed name to be clear on purpose. * Updated files for iterative saving Renamed fci_iterations to dump_fci_iterations_value for clarity In EZFIO.cfg changed keyword "iterative" to "iterative_save" for clarity Update dump_fci_iterations_value with "iterative_save" keyword Removed call to dump_fci_iterations on line 27 in fci_zmq Updated fci_zmq with the name change for calls * Delete fci_zmq.irp.f * Delete fci_zmq_pt2.irp.f * Delete EZFIO.cfg * Get latest updates from master * Added calls to dump_fci_iterations_value * Readded dump_fci_iterations_value * Updated EZFIO.cfg
173 lines
5.8 KiB
Fortran
173 lines
5.8 KiB
Fortran
program fci_zmq
|
|
implicit none
|
|
integer :: i,j,k
|
|
double precision, allocatable :: pt2(:)
|
|
integer :: degree
|
|
integer :: n_det_before, to_select
|
|
double precision :: threshold_davidson_in
|
|
|
|
allocate (pt2(N_states))
|
|
|
|
double precision :: hf_energy_ref
|
|
logical :: has
|
|
double precision :: relative_error
|
|
relative_error=1.d-3
|
|
|
|
pt2 = -huge(1.d0)
|
|
threshold_davidson_in = threshold_davidson
|
|
threshold_davidson = threshold_davidson_in * 100.d0
|
|
SOFT_TOUCH threshold_davidson
|
|
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
|
|
call ezfio_has_hartree_fock_energy(has)
|
|
if (has) then
|
|
call ezfio_get_hartree_fock_energy(hf_energy_ref)
|
|
else
|
|
hf_energy_ref = ref_bitmask_energy
|
|
endif
|
|
|
|
if (N_det > N_det_max) then
|
|
psi_det = psi_det_sorted
|
|
psi_coef = psi_coef_sorted
|
|
N_det = N_det_max
|
|
soft_touch N_det psi_det psi_coef
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
do k=1,N_states
|
|
print*,'State ',k
|
|
print *, 'PT2 = ', pt2(k)
|
|
print *, 'E = ', CI_energy(k)
|
|
print *, 'E+PT2 = ', CI_energy(k) + pt2(k)
|
|
print *, '-----'
|
|
enddo
|
|
call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
|
|
endif
|
|
|
|
|
|
print*,'Beginning the selection ...'
|
|
n_det_before = 0
|
|
|
|
character*(8) :: pt2_string
|
|
double precision :: correlation_energy_ratio
|
|
double precision :: threshold_selectors_save, threshold_generators_save
|
|
threshold_selectors_save = threshold_selectors
|
|
threshold_generators_save = threshold_generators
|
|
|
|
correlation_energy_ratio = 0.d0
|
|
|
|
if (.True.) then ! Avoid pre-calculation of CI_energy
|
|
do while ( &
|
|
(N_det < N_det_max) .and. &
|
|
(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
|
|
(correlation_energy_ratio <= correlation_energy_ratio_max) &
|
|
)
|
|
|
|
|
|
if (do_pt2) then
|
|
pt2_string = ' '
|
|
pt2 = 0.d0
|
|
if (N_states == 1) then
|
|
threshold_selectors = 1.d0
|
|
threshold_generators = 1d0
|
|
SOFT_TOUCH threshold_selectors threshold_generators
|
|
call ZMQ_pt2(CI_energy, pt2,relative_error) ! Stochastic PT2
|
|
threshold_selectors = threshold_selectors_save
|
|
threshold_generators = threshold_generators_save
|
|
SOFT_TOUCH threshold_selectors threshold_generators
|
|
else
|
|
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
|
|
threshold_generators = max(threshold_generators,threshold_generators_pt2)
|
|
SOFT_TOUCH threshold_selectors threshold_generators
|
|
call ZMQ_selection(0, pt2) ! Deterministic PT2
|
|
endif
|
|
else
|
|
pt2_string = '(approx)'
|
|
endif
|
|
|
|
|
|
correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
|
|
(CI_energy(1) + pt2(1) - hf_energy_ref)
|
|
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
|
|
|
|
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
print*, 'correlation_ratio = ', correlation_energy_ratio
|
|
|
|
do k=1, N_states
|
|
print*,'State ',k
|
|
print *, 'PT2 = ', pt2(k)
|
|
print *, 'E = ', CI_energy(k)
|
|
print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k)
|
|
enddo
|
|
|
|
print *, '-----'
|
|
if(N_states.gt.1)then
|
|
print*,'Variational Energy difference'
|
|
do i = 2, N_states
|
|
print*,'Delta E = ',CI_energy(i) - CI_energy(1)
|
|
enddo
|
|
endif
|
|
if(N_states.gt.1)then
|
|
print*,'Variational + perturbative Energy difference'
|
|
do i = 2, N_states
|
|
print*,'Delta E = ',CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))
|
|
enddo
|
|
endif
|
|
|
|
n_det_before = N_det
|
|
to_select = N_det
|
|
to_select = max(N_det, to_select)
|
|
to_select = min(to_select, N_det_max-n_det_before)
|
|
call ZMQ_selection(to_select, pt2)
|
|
|
|
PROVIDE psi_coef
|
|
PROVIDE psi_det
|
|
PROVIDE psi_det_sorted
|
|
|
|
if (N_det >= N_det_max) then
|
|
threshold_davidson = threshold_davidson_in
|
|
end if
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
|
|
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
|
|
call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
|
|
enddo
|
|
endif
|
|
|
|
if (N_det < N_det_max) then
|
|
threshold_davidson = threshold_davidson_in
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
|
|
call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
|
|
endif
|
|
|
|
if (do_pt2) then
|
|
pt2 = 0.d0
|
|
if (N_states == 1) then
|
|
threshold_selectors = 1.d0
|
|
threshold_generators = 1d0
|
|
SOFT_TOUCH threshold_selectors threshold_generators
|
|
call ZMQ_pt2(CI_energy, pt2, relative_error) ! Stochastic PT2
|
|
threshold_selectors = threshold_selectors_save
|
|
threshold_generators = threshold_generators_save
|
|
SOFT_TOUCH threshold_selectors threshold_generators
|
|
else
|
|
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
|
|
threshold_generators = max(threshold_generators,threshold_generators_pt2)
|
|
SOFT_TOUCH threshold_selectors threshold_generators
|
|
call ZMQ_selection(0, pt2) ! Deterministic PT2
|
|
endif
|
|
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
|
|
call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
|
|
endif
|
|
|
|
|
|
end
|