mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
optimized
This commit is contained in:
Yann Garniron
parent
9a515ed0b6
commit
3fd6e3c83b
@ -1,4 +0,0 @@
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! DO NOT MODIFY BY HAND
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! Created by $QP_ROOT/scripts/ezfio_interface.py
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! from file /home/garniron/quantum_package/src/CASSCF/EZFIO.cfg
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@ -98,9 +98,13 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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else
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smallerlist = mobiles(2)
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end if
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microlist(:,:,N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = microlist(:,:,1:N_microlist(smallerlist),smallerlist)
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idx_microlist(N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = idx_microlist(1:N_microlist(smallerlist),smallerlist)
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! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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if(N_microlist(smallerlist) > 0) then
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microlist(:,:,N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = microlist(:,:,1:N_microlist(smallerlist),smallerlist)
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idx_microlist(N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = idx_microlist(1:N_microlist(smallerlist),smallerlist)
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end if
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!if (N_minilist > 23 .and. N_minilist < 500) print *, "***************", N_det_selectors, N_minilist, N_microlist(0), N_microlist(smallerlist), buffer_size
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! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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! c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist),n_st,microlist(:,:,:,smallerList),idx_microlist(:,smallerlist),N_microlist(smallerlist))
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call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist)+N_microlist(0),n_st,microlist(:,:,:,0),idx_microlist(:,0),N_microlist(smallerlist)+N_microlist(0))
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@ -99,7 +99,7 @@ class H_apply(object):
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deallocate(H_jj,iorder)
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"""
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s["size_max"] = "256"
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s["size_max"] = "2048"
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s["copy_buffer"] = """call copy_H_apply_buffer_to_wf
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if (s2_eig) then
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call make_s2_eigenfunction
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@ -198,7 +198,7 @@ class H_apply(object):
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!$ call omp_unset_lock(lck)
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deallocate (e_2_pert_buffer, coef_pert_buffer)
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"""
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self.data["size_max"] = "256"
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self.data["size_max"] = "2048"
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self.data["initialization"] = """
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PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
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"""
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@ -265,7 +265,7 @@ class H_apply(object):
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double precision, intent(inout) :: select_max_out"""
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self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))"
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self.data["size_max"] = "256"
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self.data["size_max"] = "2048"
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self.data["copy_buffer"] = """
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call copy_H_apply_buffer_to_wf
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if (s2_eig) then
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@ -1,334 +0,0 @@
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! 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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