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AbdAmmar 2024-10-09 11:17:12 +02:00
parent 2b6ca938c8
commit ac171d49f6
1 changed files with 14 additions and 14 deletions
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28
src/determinants/tr_density_matrix.irp.f
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@ -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 > ! One body transition density matrix for all pairs of states n and m, < Psi^n | a_i^\dagger a_a | Psi^m >
END_DOC 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) integer :: occ(N_int*bit_kind_size,2)
double precision :: ck, cl, ckl double precision :: ck, ckl
double precision :: phase 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(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int)
integer :: exc(0:2,2),n_occ(2) integer :: exc(0:2,2),n_occ(2)
double precision, allocatable :: tmp_a(:,:,:,:), tmp_b(:,:,:,:) double precision, allocatable :: tmp_a(:,:,:,:), tmp_b(:,:,:,:)
integer :: krow, kcol, lrow, lcol integer :: krow, kcol, lrow, lcol
PROVIDE psi_det PROVIDE psi_det_alpha_unique psi_det_beta_unique
one_e_tr_dm_mo = 0d0 one_e_tr_dm_mo = 0d0
!$OMP PARALLEL DEFAULT(NONE) & !$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 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 elec_beta_num,one_e_tr_dm_mo,N_det,&
!$OMP mo_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,& !$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_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 psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values,&
!$OMP N_det_alpha_unique,N_det_beta_unique,irp_here) !$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) ) 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 ! $\alpha$ and $\beta$ one-body transition density matrices for all pairs of states
END_DOC 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) integer :: occ(N_int*bit_kind_size,2)
double precision :: ck, cl, ckl double precision :: ck, ckl
double precision :: phase 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(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int)
integer :: exc(0:2,2),n_occ(2) integer :: exc(0:2,2),n_occ(2)
double precision, allocatable :: tmp_a(:,:,:,:), tmp_b(:,:,:,:) double precision, allocatable :: tmp_a(:,:,:,:), tmp_b(:,:,:,:)
integer :: krow, kcol, lrow, lcol 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_alpha = 0.d0
one_e_tr_dm_mo_beta = 0.d0 one_e_tr_dm_mo_beta = 0.d0
!$OMP PARALLEL DEFAULT(NONE) & !$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 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 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 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_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 psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values,&
!$OMP N_det_alpha_unique,N_det_beta_unique,irp_here) !$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) ) allocate(tmp_a(mo_num,mo_num,N_states,N_states), tmp_b(mo_num,mo_num,N_states,N_states) )