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add one body transition density matrix
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parent
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313
src/determinants/tr_density_matrix.irp.f
Normal file
313
src/determinants/tr_density_matrix.irp.f
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BEGIN_PROVIDER [double precision, tr_one_e_dm_mo, (mo_num, mo_num, N_states, N_states)]
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implicit none
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BEGIN_DOC
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! One body transition density matrix for all pairs of states n and m, < Psi^n | a_i^\dagger a_a | Psi^m >
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END_DOC
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integer :: j,k,l,m,k_a,k_b,n
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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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integer :: h1,h2,p1,p2,s1,s2, degree
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integer(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int)
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integer :: exc(0:2,2),n_occ(2)
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double precision, allocatable :: tmp_a(:,:,:,:), tmp_b(:,:,:,:)
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integer :: krow, kcol, lrow, lcol
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PROVIDE psi_det
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tr_one_e_dm_mo = 0d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$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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!$OMP elec_beta_num,tr_one_e_dm_mo,N_det,&
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!$OMP mo_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,&
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!$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,&
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!$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,&
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!$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values,&
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!$OMP N_det_alpha_unique,N_det_beta_unique,irp_here)
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allocate(tmp_a(mo_num,mo_num,N_states,N_states), tmp_b(mo_num,mo_num,N_states,N_states) )
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tmp_a = 0.d0
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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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do n = 1, N_states
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ck = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(k_a,n)
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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,n) += ck
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enddo
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enddo
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enddo
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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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do while ( lcol == kcol )
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tmp_det2(:) = psi_det_alpha_unique(:, lrow)
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call get_excitation_degree_spin(tmp_det(1,1),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_single_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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do n = 1, N_states
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ckl = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(l,n) * phase
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tmp_a(h1,p1,m,n) += ckl
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ckl = psi_bilinear_matrix_values(k_a,n)*psi_bilinear_matrix_values(l,m) * phase
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tmp_a(p1,h1,m,n) += ckl
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enddo
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enddo
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endif
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l = l+1
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if (l>N_det) exit
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lrow = psi_bilinear_matrix_rows(l)
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lcol = psi_bilinear_matrix_columns(l)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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tr_one_e_dm_mo(:,:,:,:) = tr_one_e_dm_mo(:,:,:,:) + tmp_a(:,:,:,:)
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!$OMP END CRITICAL
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deallocate(tmp_a)
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!$OMP BARRIER
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tmp_b = 0.d0
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!$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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do n = 1, N_states
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ck = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(k_b,n)
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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,n) += ck
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enddo
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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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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_single_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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do n = 1, N_states
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ckl = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(l,n) * phase
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tmp_b(h1,p1,m,n) += ckl
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ckl = psi_bilinear_matrix_transp_values(k_b,n)*psi_bilinear_matrix_transp_values(l,m) * phase
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tmp_b(p1,h1,m,n) += ckl
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enddo
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enddo
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endif
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l = l+1
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if (l>N_det) exit
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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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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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tr_one_e_dm_mo(:,:,:,:) = tr_one_e_dm_mo(:,:,:,:) + tmp_b(:,:,:,:)
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!$OMP END CRITICAL
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deallocate(tmp_b)
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!$OMP END PARALLEL
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, tr_one_e_dm_mo_alpha, (mo_num,mo_num,N_states,N_states) ]
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&BEGIN_PROVIDER [ double precision, tr_one_e_dm_mo_beta, (mo_num,mo_num,N_states,N_states) ]
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implicit none
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BEGIN_DOC
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! $\alpha$ and $\beta$ one-body transition density matrices for all pairs of states
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END_DOC
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integer :: j,k,l,m,n,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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integer :: h1,h2,p1,p2,s1,s2, degree
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integer(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int)
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integer :: exc(0:2,2),n_occ(2)
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double precision, allocatable :: tmp_a(:,:,:,:), tmp_b(:,:,:,:)
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integer :: krow, kcol, lrow, lcol
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PROVIDE psi_det
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tr_one_e_dm_mo_alpha = 0.d0
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tr_one_e_dm_mo_beta = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(j,k,k_a,k_b,l,m,n,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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!$OMP elec_beta_num,tr_one_e_dm_mo_alpha,tr_one_e_dm_mo_beta,N_det,&
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!$OMP mo_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,&
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!$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,&
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!$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,&
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!$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values,&
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!$OMP N_det_alpha_unique,N_det_beta_unique,irp_here)
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allocate(tmp_a(mo_num,mo_num,N_states,N_states), tmp_b(mo_num,mo_num,N_states,N_states) )
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tmp_a = 0.d0
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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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do n = 1, N_states
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ck = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(k_a,n)
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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,n) += ck
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enddo
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enddo
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enddo
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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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do while ( lcol == kcol )
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tmp_det2(:) = psi_det_alpha_unique(:, lrow)
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call get_excitation_degree_spin(tmp_det(1,1),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_single_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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do n = 1, N_states
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ckl = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(l,n) * phase
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tmp_a(h1,p1,m,n) += ckl
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tmp_a(p1,h1,m,n) += ckl
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enddo
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enddo
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endif
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l = l+1
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if (l>N_det) exit
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lrow = psi_bilinear_matrix_rows(l)
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lcol = psi_bilinear_matrix_columns(l)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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tr_one_e_dm_mo_alpha(:,:,:,:) = tr_one_e_dm_mo_alpha(:,:,:,:) + tmp_a(:,:,:,:)
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!$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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do n = 1, N_states
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ck = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(k_b,n)
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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,n) += ck
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enddo
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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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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_single_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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do n = 1, N_states
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ckl = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(l,n) * phase
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tmp_b(h1,p1,m,n) += ckl
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tmp_b(p1,h1,m,n) += ckl
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enddo
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enddo
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endif
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l = l+1
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if (l>N_det) exit
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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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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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tr_one_e_dm_mo_beta(:,:,:,:) = tr_one_e_dm_mo_beta(:,:,:,:) + tmp_b(:,:,:,:)
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!$OMP END CRITICAL
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deallocate(tmp_b)
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!$OMP END PARALLEL
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END_PROVIDER
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