From ac171d49f68408207d6586402b328fbdbd2303d0 Mon Sep 17 00:00:00 2001 From: AbdAmmar Date: Wed, 9 Oct 2024 11:17:12 +0200 Subject: [PATCH] saving on lcpq-cluster --- src/determinants/tr_density_matrix.irp.f | 28 ++++++++++++------------ 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/src/determinants/tr_density_matrix.irp.f b/src/determinants/tr_density_matrix.irp.f index 1e94edcb..6faef219 100644 --- a/src/determinants/tr_density_matrix.irp.f +++ b/src/determinants/tr_density_matrix.irp.f @@ -6,28 +6,28 @@ BEGIN_PROVIDER [double precision, one_e_tr_dm_mo, (mo_num, mo_num, N_states, N_s ! One body transition density matrix for all pairs of states n and m, < Psi^n | a_i^\dagger a_a | Psi^m > END_DOC - integer :: j,k,l,m,k_a,k_b,n + integer :: j,l,m,k_a,k_b,n integer :: occ(N_int*bit_kind_size,2) - double precision :: ck, cl, ckl + double precision :: ck, ckl double precision :: phase - integer :: h1,h2,p1,p2,s1,s2, degree + integer :: h1,h2,p1,p2,degree integer(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int) integer :: exc(0:2,2),n_occ(2) double precision, allocatable :: tmp_a(:,:,:,:), tmp_b(:,:,:,:) integer :: krow, kcol, lrow, lcol - PROVIDE psi_det + PROVIDE psi_det_alpha_unique psi_det_beta_unique one_e_tr_dm_mo = 0d0 !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(j,k,k_a,k_b,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc,& + !$OMP PRIVATE(j,k_a,k_b,l,m,n,occ,ck, ckl,phase,h1,h2,p1,p2,degree,exc,& !$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)& - !$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num, & + !$OMP SHARED(N_int,N_states,elec_alpha_num, & !$OMP elec_beta_num,one_e_tr_dm_mo,N_det,& !$OMP mo_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,& !$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,& - !$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,& + !$OMP psi_det_alpha_unique, psi_det_beta_unique,& !$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values,& !$OMP N_det_alpha_unique,N_det_beta_unique,irp_here) allocate(tmp_a(mo_num,mo_num,N_states,N_states), tmp_b(mo_num,mo_num,N_states,N_states) ) @@ -163,28 +163,28 @@ END_PROVIDER ! $\alpha$ and $\beta$ one-body transition density matrices for all pairs of states END_DOC - integer :: j,k,l,m,n,k_a,k_b + integer :: j,l,m,n,k_a,k_b integer :: occ(N_int*bit_kind_size,2) - double precision :: ck, cl, ckl + double precision :: ck, ckl double precision :: phase - integer :: h1,h2,p1,p2,s1,s2, degree + integer :: h1,h2,p1,p2,degree integer(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int) integer :: exc(0:2,2),n_occ(2) double precision, allocatable :: tmp_a(:,:,:,:), tmp_b(:,:,:,:) integer :: krow, kcol, lrow, lcol - PROVIDE psi_det + PROVIDE psi_det_alpha_unique psi_det_beta_unique one_e_tr_dm_mo_alpha = 0.d0 one_e_tr_dm_mo_beta = 0.d0 !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(j,k,k_a,k_b,l,m,n,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc,& + !$OMP PRIVATE(j,k_a,k_b,l,m,n,occ,ck, ckl,phase,h1,h2,p1,p2,degree,exc,& !$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)& - !$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num, & + !$OMP SHARED(N_int,N_states,elec_alpha_num, & !$OMP elec_beta_num,one_e_tr_dm_mo_alpha,one_e_tr_dm_mo_beta,N_det,& !$OMP mo_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,& !$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,& - !$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,& + !$OMP psi_det_alpha_unique, psi_det_beta_unique,& !$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values,& !$OMP N_det_alpha_unique,N_det_beta_unique,irp_here) allocate(tmp_a(mo_num,mo_num,N_states,N_states), tmp_b(mo_num,mo_num,N_states,N_states) )