mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-26 07:02:14 +02:00
335 lines
8.2 KiB
Fortran
335 lines
8.2 KiB
Fortran
! DO NOT MODIFY BY HAND
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! Created by $QP_ROOT/scripts/ezfio_interface.py
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! from file /home/garniron/quantum_package/src/Determinants/EZFIO.cfg
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BEGIN_PROVIDER [ double precision, threshold_selectors ]
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implicit none
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BEGIN_DOC
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! Thresholds on selectors (fraction of the norm)
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_threshold_selectors(has)
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if (has) then
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call ezfio_get_determinants_threshold_selectors(threshold_selectors)
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else
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print *, 'determinants/threshold_selectors not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_double(output_determinants, threshold_selectors, &
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'threshold_selectors')
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, expected_s2 ]
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implicit none
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BEGIN_DOC
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! Expected value of S^2
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_expected_s2(has)
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if (has) then
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call ezfio_get_determinants_expected_s2(expected_s2)
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else
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print *, 'determinants/expected_s2 not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_double(output_determinants, expected_s2, &
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'expected_s2')
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_det_max ]
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implicit none
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BEGIN_DOC
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! Max number of determinants in the wave function
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_n_det_max(has)
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if (has) then
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call ezfio_get_determinants_n_det_max(n_det_max)
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else
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print *, 'determinants/n_det_max not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_int(output_determinants, n_det_max, &
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'n_det_max')
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_states ]
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implicit none
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BEGIN_DOC
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! Number of states to consider
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_n_states(has)
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if (has) then
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call ezfio_get_determinants_n_states(n_states)
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else
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print *, 'determinants/n_states not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_int(output_determinants, n_states, &
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'n_states')
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_det_max_jacobi ]
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implicit none
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BEGIN_DOC
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! Maximum number of determinants diagonalized by Jacobi
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_n_det_max_jacobi(has)
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if (has) then
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call ezfio_get_determinants_n_det_max_jacobi(n_det_max_jacobi)
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else
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print *, 'determinants/n_det_max_jacobi not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_int(output_determinants, n_det_max_jacobi, &
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'n_det_max_jacobi')
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END_PROVIDER
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BEGIN_PROVIDER [ logical, read_wf ]
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implicit none
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BEGIN_DOC
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! If true, read the wave function from the EZFIO file
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_read_wf(has)
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if (has) then
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call ezfio_get_determinants_read_wf(read_wf)
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else
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print *, 'determinants/read_wf not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_bool(output_determinants, read_wf, &
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'read_wf')
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, det_coef , (n_det) ]
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implicit none
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BEGIN_DOC
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! det_coef
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_det_coef(has)
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if (has) then
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call ezfio_get_determinants_det_coef(det_coef)
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else
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print *, 'determinants/det_coef not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_double(output_determinants, det_coef, &
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'det_coef')
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, target_energy ]
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implicit none
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BEGIN_DOC
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! Energy that should be obtained when truncating the wave function (optional)
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_target_energy(has)
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if (has) then
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call ezfio_get_determinants_target_energy(target_energy)
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else
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print *, 'determinants/target_energy not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_double(output_determinants, target_energy, &
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'target_energy')
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END_PROVIDER
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BEGIN_PROVIDER [ logical, only_single_double_dm ]
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implicit none
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BEGIN_DOC
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! If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_only_single_double_dm(has)
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if (has) then
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call ezfio_get_determinants_only_single_double_dm(only_single_double_dm)
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else
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print *, 'determinants/only_single_double_dm not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_bool(output_determinants, only_single_double_dm, &
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'only_single_double_dm')
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, threshold_davidson ]
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implicit none
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BEGIN_DOC
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! Thresholds of Davidson's algorithm
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_threshold_davidson(has)
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if (has) then
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call ezfio_get_determinants_threshold_davidson(threshold_davidson)
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else
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print *, 'determinants/threshold_davidson not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_double(output_determinants, threshold_davidson, &
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'threshold_davidson')
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_states_diag ]
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implicit none
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BEGIN_DOC
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! n_states_diag
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_n_states_diag(has)
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if (has) then
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call ezfio_get_determinants_n_states_diag(n_states_diag)
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else
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print *, 'determinants/n_states_diag not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_int(output_determinants, n_states_diag, &
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'n_states_diag')
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END_PROVIDER
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BEGIN_PROVIDER [ integer, det_occ , (elec_alpha_num,n_det,2) ]
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implicit none
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BEGIN_DOC
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! det_occ
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_det_occ(has)
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if (has) then
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call ezfio_get_determinants_det_occ(det_occ)
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else
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print *, 'determinants/det_occ not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_int(output_determinants, det_occ, &
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'det_occ')
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END_PROVIDER
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BEGIN_PROVIDER [ logical, s2_eig ]
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implicit none
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BEGIN_DOC
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! Force the wave function to be an eigenfunction of S^2
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_s2_eig(has)
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if (has) then
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call ezfio_get_determinants_s2_eig(s2_eig)
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else
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print *, 'determinants/s2_eig not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_bool(output_determinants, s2_eig, &
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's2_eig')
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, threshold_generators ]
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implicit none
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BEGIN_DOC
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! Thresholds on generators (fraction of the norm)
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_threshold_generators(has)
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if (has) then
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call ezfio_get_determinants_threshold_generators(threshold_generators)
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else
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print *, 'determinants/threshold_generators not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_double(output_determinants, threshold_generators, &
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'threshold_generators')
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_det_max_property ]
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implicit none
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BEGIN_DOC
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! Max number of determinants in the wave function when you select for a given property
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_determinants_n_det_max_property(has)
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if (has) then
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call ezfio_get_determinants_n_det_max_property(n_det_max_property)
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else
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print *, 'determinants/n_det_max_property not found in EZFIO file'
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stop 1
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endif
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call write_time(output_determinants)
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call write_int(output_determinants, n_det_max_property, &
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'n_det_max_property')
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END_PROVIDER
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