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Fixed one-body DM
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@ -99,7 +99,7 @@ END_PROVIDER
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! Alpha and beta one-body density matrix for each state
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END_DOC
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integer :: j,k,l,m
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integer :: j,k,l,m,k_a,k_b
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integer :: occ(N_int*bit_kind_size,2)
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double precision :: ck, cl, ckl
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double precision :: phase
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@ -114,7 +114,7 @@ END_PROVIDER
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one_body_dm_mo_alpha = 0.d0
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one_body_dm_mo_beta = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, &
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!$OMP PRIVATE(j,k,k_a,k_b,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, &
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!$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)&
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!$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num,&
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!$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,&
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@ -124,28 +124,31 @@ END_PROVIDER
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!$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values)
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allocate(tmp_a(mo_tot_num,mo_tot_num,N_states), tmp_b(mo_tot_num,mo_tot_num,N_states) )
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tmp_a = 0.d0
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tmp_b = 0.d0
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!$OMP DO SCHEDULE(guided)
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do k=1,N_det
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krow = psi_bilinear_matrix_rows(k)
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kcol = psi_bilinear_matrix_columns(k)
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tmp_det(:,1) = psi_det_alpha_unique(:,krow)
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tmp_det(:,2) = psi_det_beta_unique (:,kcol)
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!$OMP DO SCHEDULE(dynamic,64)
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do k_a=1,N_det
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krow = psi_bilinear_matrix_rows(k_a)
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_columns(k_a)
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow)
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tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol)
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! Diagonal part
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! -------------
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call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int)
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do m=1,N_states
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ck = psi_bilinear_matrix_values(k,m)*psi_bilinear_matrix_values(k,m)
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ck = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(k_a,m)
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do l=1,elec_alpha_num
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j = occ(l,1)
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tmp_a(j,j,m) += ck
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enddo
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do l=1,elec_beta_num
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j = occ(l,2)
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tmp_b(j,j,m) += ck
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enddo
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enddo
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if (k == N_det) cycle
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l = k+1
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if (k_a == N_det) cycle
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l = k_a+1
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lrow = psi_bilinear_matrix_rows(l)
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lcol = psi_bilinear_matrix_columns(l)
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! Fix beta determinant, loop over alphas
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@ -157,7 +160,7 @@ END_PROVIDER
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call get_mono_excitation_spin(tmp_det(1,1),tmp_det2,exc,phase,N_int)
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call decode_exc_spin(exc,h1,p1,h2,p2)
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do m=1,N_states
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ckl = psi_bilinear_matrix_values(k,m)*psi_bilinear_matrix_values(l,m) * phase
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ckl = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(l,m) * phase
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tmp_a(h1,p1,m) += ckl
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tmp_a(p1,h1,m) += ckl
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enddo
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@ -168,20 +171,52 @@ END_PROVIDER
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lcol = psi_bilinear_matrix_columns(l)
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enddo
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l = psi_bilinear_matrix_order_reverse(k)
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if (l == N_det) cycle
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l = l+1
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! Fix alpha determinant, loop over betas
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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one_body_dm_mo_alpha(:,:,:) = one_body_dm_mo_alpha(:,:,:) + tmp_a(:,:,:)
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!$OMP END CRITICAL
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deallocate(tmp_a)
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tmp_b = 0.d0
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!$OMP DO SCHEDULE(dynamic,64)
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do k_b=1,N_det
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krow = psi_bilinear_matrix_transp_rows(k_b)
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_transp_columns(k_b)
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow)
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tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol)
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! Diagonal part
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! -------------
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call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int)
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do m=1,N_states
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ck = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(k_b,m)
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do l=1,elec_beta_num
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j = occ(l,2)
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tmp_b(j,j,m) += ck
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enddo
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enddo
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if (k_b == N_det) cycle
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l = k_b+1
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lrow = psi_bilinear_matrix_transp_rows(l)
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lcol = psi_bilinear_matrix_transp_columns(l)
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! Fix beta determinant, loop over alphas
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do while ( lrow == krow )
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tmp_det2(:) = psi_det_beta_unique (:, lcol)
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tmp_det2(:) = psi_det_beta_unique(:, lcol)
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call get_excitation_degree_spin(tmp_det(1,2),tmp_det2,degree,N_int)
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if (degree == 1) then
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exc = 0
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call get_mono_excitation_spin(tmp_det(1,2),tmp_det2,exc,phase,N_int)
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call decode_exc_spin(exc,h1,p1,h2,p2)
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do m=1,N_states
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ckl = psi_bilinear_matrix_values(k,m)*psi_bilinear_matrix_transp_values(l,m) * phase
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ckl = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(l,m) * phase
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tmp_b(h1,p1,m) += ckl
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tmp_b(p1,h1,m) += ckl
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enddo
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@ -195,12 +230,10 @@ END_PROVIDER
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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one_body_dm_mo_alpha(:,:,:) = one_body_dm_mo_alpha(:,:,:) + tmp_a(:,:,:)
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!$OMP END CRITICAL
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!$OMP CRITICAL
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one_body_dm_mo_beta(:,:,:) = one_body_dm_mo_beta(:,:,:) + tmp_b(:,:,:)
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!$OMP END CRITICAL
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deallocate(tmp_a,tmp_b)
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deallocate(tmp_b)
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!$OMP END PARALLEL
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END_PROVIDER
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