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quantum_package/plugins/Full_CI_ZMQ/fci_zmq.irp.f

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in progress - define number of determinants to add
2016-07-19 10:15:26 +02:00
program fci_zmq
implicit none
working debug version
2016-09-08 10:12:28 +02:00
integer :: i,j,k
Working on davidson
2016-09-23 16:16:48 +02:00
double precision, allocatable :: pt2(:)
integer :: degree
FCI stops exactly at the required number of determinants
2016-11-22 12:55:42 +01:00
integer :: n_det_before, to_select
Accelerated selection
2016-11-22 13:00:02 +01:00
double precision :: threshold_davidson_in
FIxed Davidson
2016-09-25 22:14:17 +02:00
Working on davidson
2016-09-23 16:16:48 +02:00
allocate (pt2(N_states))
Merge Anouar (#53) * Fix THE QMCPACK Determinant print * Add correlation_energy_ratio_max as an exit criterion * Fix Print * Fix ENDIF * Fix comment
2017-04-21 22:34:25 +02:00
Cleaned correlation_energy_ratio_max
2017-04-21 22:59:42 +02:00
double precision :: hf_energy_ref
logical :: has
Modifs Manus
2017-10-27 12:20:00 +02:00
double precision :: relative_error, absolute_error
relative_error=PT2_relative_error
absolute_error=PT2_absolute_error
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
Improved CASSD and FCI
2017-05-03 19:23:12 +02:00
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
Cleaned correlation_energy_ratio_max
2017-04-21 22:59:42 +02:00
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
Merge Anouar (#53) * Fix THE QMCPACK Determinant print * Add correlation_energy_ratio_max as an exit criterion * Fix Print * Fix ENDIF * Fix comment
2017-04-21 22:34:25 +02:00
in progress - define number of determinants to add
2016-07-19 10:15:26 +02:00
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
Working on davidson
2016-09-23 16:16:48 +02:00
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
Added save iterations to Full_CI_ZMQ (#203) * 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
2017-06-27 20:30:09 +02:00
call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
in progress - define number of determinants to add
2016-07-19 10:15:26 +02:00
endif
pt2
2016-07-21 13:24:25 +02:00
FIxed Davidson
2016-09-25 22:14:17 +02:00
in progress - define number of determinants to add
2016-07-19 10:15:26 +02:00
print*,'Beginning the selection ...'
FCI stops exactly at the required number of determinants
2016-11-22 12:55:42 +01:00
n_det_before = 0
Improved CASSD and FCI
2017-05-03 19:23:12 +02:00
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
character*(8) :: pt2_string
Cleaned correlation_energy_ratio_max
2017-04-21 22:59:42 +02:00
double precision :: correlation_energy_ratio
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
double precision :: threshold_selectors_save, threshold_generators_save
threshold_selectors_save = threshold_selectors
threshold_generators_save = threshold_generators
Modifs Manus
2017-10-27 12:20:00 +02:00
double precision :: error
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
Fixed bugs with correlation_energy_ratio
2017-05-02 16:46:31 +02:00
correlation_energy_ratio = 0.d0
Merge Anouar (#53) * Fix THE QMCPACK Determinant print * Add correlation_energy_ratio_max as an exit criterion * Fix Print * Fix ENDIF * Fix comment
2017-04-21 22:34:25 +02:00
Improved CASSD and FCI
2017-05-03 19:23:12 +02:00
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) &
)
Merge Anouar (#53) * Fix THE QMCPACK Determinant print * Add correlation_energy_ratio_max as an exit criterion * Fix Print * Fix ENDIF * Fix comment
2017-04-21 22:34:25 +02:00
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
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
Modifs Manus
2017-10-27 12:20:00 +02:00
call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
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
Improved CASSD and FCI
2017-05-03 19:23:12 +02:00
correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
(CI_energy(1) + pt2(1) - hf_energy_ref)
Improved CASSD and FCI
2017-05-03 19:23:12 +02:00
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
Merge Anouar (#53) * Fix THE QMCPACK Determinant print * Add correlation_energy_ratio_max as an exit criterion * Fix Print * Fix ENDIF * Fix comment
2017-04-21 22:34:25 +02:00
Cleaned correlation_energy_ratio_max
2017-04-21 22:59:42 +02:00
Improved CASSD and FCI
2017-05-03 19:23:12 +02:00
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)
Modifs Manus
2017-10-27 12:20:00 +02:00
if (N_states==1) then
print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error
else
print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k)
endif
FIxed Davidson
2016-09-25 22:14:17 +02:00
enddo
Fixed Travis
2016-11-30 17:33:34 +01:00
Improved CASSD and FCI
2017-05-03 19:23:12 +02:00
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
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
print*,'Delta E = ',CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))
Improved CASSD and FCI
2017-05-03 19:23:12 +02:00
enddo
endif
Fixed Travis
2016-11-30 17:33:34 +01:00
Improved CASSD and FCI
2017-05-03 19:23:12 +02:00
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
Fixed Travis
2017-05-03 22:31:38 +02:00
if (N_det >= N_det_max) then
Improved CASSD and FCI
2017-05-03 19:23:12 +02:00
threshold_davidson = threshold_davidson_in
end if
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
Added save iterations to Full_CI_ZMQ (#203) * 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
2017-06-27 20:30:09 +02:00
call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
enddo
Fixed Travis
2016-11-30 17:33:34 +01:00
endif
Fixed ddcc1a5
2017-06-26 20:35:07 +02:00
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))
Modifs Manus
2017-10-27 12:20:00 +02:00
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
Added save iterations to Full_CI_ZMQ (#203) * 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
2017-06-27 20:30:09 +02:00
call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
Fixed ddcc1a5
2017-06-26 20:35:07 +02:00
endif
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
if (do_pt2) then
Introduced PT2stoch
2017-03-13 00:26:21 +01:00
pt2 = 0.d0
Fixed minor bugs
2017-05-02 16:18:02 +02:00
if (N_states == 1) then
Promela model
2017-05-02 17:41:58 +02:00
threshold_selectors = 1.d0
threshold_generators = 1d0
SOFT_TOUCH threshold_selectors threshold_generators
Modifs Manus
2017-10-27 12:20:00 +02:00
call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
threshold_selectors = threshold_selectors_save
threshold_generators = threshold_generators_save
SOFT_TOUCH threshold_selectors threshold_generators
Working on print in pt2 stoch
2017-04-24 18:20:45 +02:00
else
Promela model
2017-05-02 17:41:58 +02:00
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
SOFT_TOUCH threshold_selectors threshold_generators
Working on print in pt2 stoch
2017-04-24 18:20:45 +02:00
call ZMQ_selection(0, pt2) ! Deterministic PT2
endif
Modifs Manus
2017-10-27 12:20:00 +02:00
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
Fixed ddcc1a5
2017-06-26 20:35:07 +02:00
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
Added save iterations to Full_CI_ZMQ (#203) * 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
2017-06-27 20:30:09 +02:00
call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
endif
Modifs Manus
2017-10-27 12:20:00 +02:00
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)
if (N_states==1) then
print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error
else
print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k)
endif
print *, 'error = ',error
enddo
print *, '-----'
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
Improved CASSD and FCI
2017-05-03 19:23:12 +02:00
end
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