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lr ok

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This commit is contained in:
AbdAmmar 2022-09-29 11:31:35 +02:00
parent e1739ecd35
commit 09116900af
2 changed files with 9 additions and 6 deletions
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12
src/determinants/determinants.irp.f
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@ -171,22 +171,24 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
END_PROVIDER END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ] BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC BEGIN_DOC
! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file ! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
! is empty. ! is empty.
END_DOC END_DOC
implicit none
integer :: i,k, N_int2 integer :: i,k, N_int2
logical :: exists logical :: exists
character*(64) :: label character*(64) :: label
PROVIDE read_wf N_det mo_label ezfio_filename PROVIDE read_wf N_det mo_label ezfio_filename
psi_coef = 0.d0 psi_coef = 0.d0
do i=1,min(N_states,psi_det_size) do i = 1, min(N_states, psi_det_size)
psi_coef(i,i) = 1.d0 psi_coef(i,i) = 1.d0
enddo enddo
@ -230,10 +232,10 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
endif endif
IRP_ENDIF IRP_ENDIF
END_PROVIDER END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ] BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC

3
src/determinants/spindeterminants.ezfio_config
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@ -9,7 +9,8 @@ spindeterminants
psi_det_beta integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta) psi_det_beta integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta)
psi_coef_matrix_rows integer (spindeterminants_n_det) psi_coef_matrix_rows integer (spindeterminants_n_det)
psi_coef_matrix_columns integer (spindeterminants_n_det) psi_coef_matrix_columns integer (spindeterminants_n_det)
psi_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states) psi_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states)
psi_left_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states)
n_svd_coefs integer n_svd_coefs integer
n_svd_alpha integer n_svd_alpha integer
n_svd_beta integer n_svd_beta integer