diff --git a/src/determinants/tr_density_matrix.irp.f b/src/determinants/tr_density_matrix.irp.f index fa0d4239..1e94edcb 100644 --- a/src/determinants/tr_density_matrix.irp.f +++ b/src/determinants/tr_density_matrix.irp.f @@ -1,4 +1,4 @@ -BEGIN_PROVIDER [double precision, tr_one_e_dm_mo, (mo_num, mo_num, N_states, N_states)] +BEGIN_PROVIDER [double precision, one_e_tr_dm_mo, (mo_num, mo_num, N_states, N_states)] implicit none @@ -18,13 +18,13 @@ BEGIN_PROVIDER [double precision, tr_one_e_dm_mo, (mo_num, mo_num, N_states, N_s PROVIDE psi_det - tr_one_e_dm_mo = 0d0 + 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,& !$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)& !$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num, & - !$OMP elec_beta_num,tr_one_e_dm_mo,N_det,& + !$OMP elec_beta_num,one_e_tr_dm_mo,N_det,& !$OMP mo_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,& !$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,& !$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,& @@ -88,7 +88,7 @@ BEGIN_PROVIDER [double precision, tr_one_e_dm_mo, (mo_num, mo_num, N_states, N_s !$OMP END DO NOWAIT !$OMP CRITICAL - tr_one_e_dm_mo(:,:,:,:) = tr_one_e_dm_mo(:,:,:,:) + tmp_a(:,:,:,:) + one_e_tr_dm_mo(:,:,:,:) = one_e_tr_dm_mo(:,:,:,:) + tmp_a(:,:,:,:) !$OMP END CRITICAL deallocate(tmp_a) !$OMP BARRIER @@ -149,15 +149,15 @@ BEGIN_PROVIDER [double precision, tr_one_e_dm_mo, (mo_num, mo_num, N_states, N_s enddo !$OMP END DO NOWAIT !$OMP CRITICAL - tr_one_e_dm_mo(:,:,:,:) = tr_one_e_dm_mo(:,:,:,:) + tmp_b(:,:,:,:) + one_e_tr_dm_mo(:,:,:,:) = one_e_tr_dm_mo(:,:,:,:) + tmp_b(:,:,:,:) !$OMP END CRITICAL deallocate(tmp_b) !$OMP END PARALLEL END_PROVIDER - BEGIN_PROVIDER [ double precision, tr_one_e_dm_mo_alpha, (mo_num,mo_num,N_states,N_states) ] -&BEGIN_PROVIDER [ double precision, tr_one_e_dm_mo_beta, (mo_num,mo_num,N_states,N_states) ] + BEGIN_PROVIDER [ double precision, one_e_tr_dm_mo_alpha, (mo_num,mo_num,N_states,N_states) ] +&BEGIN_PROVIDER [ double precision, one_e_tr_dm_mo_beta, (mo_num,mo_num,N_states,N_states) ] implicit none BEGIN_DOC ! $\alpha$ and $\beta$ one-body transition density matrices for all pairs of states @@ -175,13 +175,13 @@ END_PROVIDER PROVIDE psi_det - tr_one_e_dm_mo_alpha = 0.d0 - tr_one_e_dm_mo_beta = 0.d0 + 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,& !$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)& !$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num, & - !$OMP elec_beta_num,tr_one_e_dm_mo_alpha,tr_one_e_dm_mo_beta,N_det,& + !$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 psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,& !$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,& @@ -244,7 +244,7 @@ END_PROVIDER !$OMP END DO NOWAIT !$OMP CRITICAL - tr_one_e_dm_mo_alpha(:,:,:,:) = tr_one_e_dm_mo_alpha(:,:,:,:) + tmp_a(:,:,:,:) + one_e_tr_dm_mo_alpha(:,:,:,:) = one_e_tr_dm_mo_alpha(:,:,:,:) + tmp_a(:,:,:,:) !$OMP END CRITICAL deallocate(tmp_a) @@ -303,7 +303,7 @@ END_PROVIDER enddo !$OMP END DO NOWAIT !$OMP CRITICAL - tr_one_e_dm_mo_beta(:,:,:,:) = tr_one_e_dm_mo_beta(:,:,:,:) + tmp_b(:,:,:,:) + one_e_tr_dm_mo_beta(:,:,:,:) = one_e_tr_dm_mo_beta(:,:,:,:) + tmp_b(:,:,:,:) !$OMP END CRITICAL deallocate(tmp_b)