diff --git a/src/determinants/determinants.irp.f b/src/determinants/determinants.irp.f index 5b12a6d9..dccea368 100644 --- a/src/determinants/determinants.irp.f +++ b/src/determinants/determinants.irp.f @@ -171,22 +171,24 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ] END_PROVIDER - +! --- BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ] - implicit none + BEGIN_DOC ! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file ! is empty. END_DOC + implicit none integer :: i,k, N_int2 logical :: exists character*(64) :: label PROVIDE read_wf N_det mo_label ezfio_filename + 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 enddo @@ -230,10 +232,10 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ] endif IRP_ENDIF - - END_PROVIDER +! --- + BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ] implicit none BEGIN_DOC diff --git a/src/determinants/spindeterminants.ezfio_config b/src/determinants/spindeterminants.ezfio_config index dd4c9b0c..4fe1333a 100644 --- a/src/determinants/spindeterminants.ezfio_config +++ b/src/determinants/spindeterminants.ezfio_config @@ -9,7 +9,8 @@ spindeterminants 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_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_alpha integer n_svd_beta integer