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https://github.com/LCPQ/quantum_package
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@ -668,6 +668,7 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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logical, allocatable :: is_single_b(:)
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logical, allocatable :: is_single_b(:)
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integer :: maxab, n_singles_max
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integer :: maxab, n_singles_max
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double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
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double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: v_t, s_t, u_t
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maxab = max(N_det_alpha_unique, N_det_beta_unique)
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maxab = max(N_det_alpha_unique, N_det_beta_unique)
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allocate( buffer(N_int,maxab), &
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allocate( buffer(N_int,maxab), &
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@ -681,18 +682,12 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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idx0(i) = i
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idx0(i) = i
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enddo
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enddo
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! call dtranspose( &
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call dtranspose( &
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! u_0, &
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u_0, &
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! size(u_0, 1), &
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size(u_0, 1), &
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! u_t, &
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u_t, &
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! size(u_t, 1), &
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size(u_t, 1), &
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! N_det, N_st)
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N_det, N_st)
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!
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do k=1,N_det
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do l=1,N_st
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u_t(l,k) = u_0(k,l)
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enddo
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enddo
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! Prepare the array of all alpha single excitations
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! Prepare the array of all alpha single excitations
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! -------------------------------------------------
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! -------------------------------------------------
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@ -770,8 +765,8 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
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tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
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call i_H_j_mono_spin( tmp_det, tmp_det2, N_int, 1, hij)
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call i_H_j_mono_spin( tmp_det, tmp_det2, N_int, 1, hij)
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do l=1,N_st
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do l=1,N_st
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v_t(l,l_a) += hij * u_t(l,k_a)
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v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
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v_t(l,k_a) += hij * u_t(l,l_a)
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! single => sij = 0
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! single => sij = 0
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enddo
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enddo
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enddo
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enddo
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@ -788,8 +783,8 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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enddo
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enddo
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call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, doubles(i)), N_int, hij)
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call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, doubles(i)), N_int, hij)
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do l=1,N_st
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do l=1,N_st
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v_t(l,l_a) += hij * u_t(l,k_a)
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v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
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v_t(l,k_a) += hij * u_t(l,l_a)
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! same spin => sij = 0
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! same spin => sij = 0
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enddo
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enddo
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enddo
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enddo
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@ -836,8 +831,8 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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l_a = psi_bilinear_matrix_transp_order(l_b)
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l_a = psi_bilinear_matrix_transp_order(l_b)
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call i_H_j_mono_spin( tmp_det, tmp_det2, N_int, 2, hij)
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call i_H_j_mono_spin( tmp_det, tmp_det2, N_int, 2, hij)
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do l=1,N_st
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do l=1,N_st
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v_t(l,l_a) += hij * u_t(l,k_a)
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v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
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v_t(l,k_a) += hij * u_t(l,l_a)
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! single => sij = 0
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! single => sij = 0
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enddo
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enddo
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enddo
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enddo
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@ -855,8 +850,8 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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l_a = psi_bilinear_matrix_transp_order(l_b)
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l_a = psi_bilinear_matrix_transp_order(l_b)
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call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, doubles(i)), N_int, hij)
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call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, doubles(i)), N_int, hij)
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do l=1,N_st
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do l=1,N_st
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v_t(l,l_a) += hij * u_t(l,k_a)
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v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
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v_t(l,k_a) += hij * u_t(l,l_a)
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! same spin => sij = 0
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! same spin => sij = 0
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enddo
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enddo
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enddo
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enddo
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@ -867,15 +862,20 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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! Alpha/Beta double excitations
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! Alpha/Beta double excitations
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! =============================
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! =============================
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is_single_a = .False.
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krow = 1
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do k_a=1,N_det
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do k_a=1,N_det
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do k=1,singles_a(0,krow)
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is_single_a( singles_a(k,krow) ) = .False.
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enddo
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krow = psi_bilinear_matrix_rows(k_a)
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krow = psi_bilinear_matrix_rows(k_a)
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kcol = psi_bilinear_matrix_columns(k_a)
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kcol = psi_bilinear_matrix_columns(k_a)
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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,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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tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int, kcol)
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is_single_a = .False.
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do k=1,singles_a(0,krow)
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do k=1,singles_a(0,krow)
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is_single_a( singles_a(k,krow) ) = .True.
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is_single_a( singles_a(k,krow) ) = .True.
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enddo
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enddo
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@ -906,23 +906,33 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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l_a += 1
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l_a += 1
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enddo
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enddo
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n_doubles=0
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do while ( l_a < psi_bilinear_matrix_columns_loc(lcol+1) )
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do while ( l_a < psi_bilinear_matrix_columns_loc(lcol+1) )
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lrow = psi_bilinear_matrix_rows(l_a)
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lrow = psi_bilinear_matrix_rows(l_a)
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if (is_single_a(lrow)) then
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if (.not.is_single_a(lrow)) then
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tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
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continue
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else
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call i_H_j_double_alpha_beta(tmp_det,tmp_det2,N_int,hij)
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n_doubles = n_doubles+1
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call get_s2(tmp_det,tmp_det2,N_int,sij)
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doubles(n_doubles) = lrow
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do l=1,N_st
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idx(n_doubles) = l_a
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v_t(l,k_a) += hij * u_t(l,l_a)
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v_t(l,l_a) += hij * u_t(l,k_a)
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s_t(l,k_a) += sij * u_t(l,l_a)
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s_t(l,l_a) += sij * u_t(l,k_a)
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enddo
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endif
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endif
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l_a += 1
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l_a = l_a+1
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enddo
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enddo
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do k=1,n_doubles
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lrow = doubles(k)
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l_a = idx(k)
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tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
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call i_H_j_double_alpha_beta(tmp_det,tmp_det2,N_int,hij)
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call get_s2(tmp_det,tmp_det2,N_int,sij)
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do l=1,N_st
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
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s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a)
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s_t(l,l_a) = s_t(l,l_a) + sij * u_t(l,k_a)
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enddo
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enddo
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enddo
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enddo
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! Diagonal contribution
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! Diagonal contribution
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@ -939,25 +949,19 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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enddo
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enddo
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! call dtranspose( &
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call dtranspose( &
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! v_t, &
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v_t, &
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! size(v_t, 1), &
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size(v_t, 1), &
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! v_0, &
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v_0, &
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! size(v_0, 1), &
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size(v_0, 1), &
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! N_st, N_det)
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N_st, N_det)
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!
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! call dtranspose( &
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call dtranspose( &
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! s_t, &
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s_t, &
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! size(s_t, 1), &
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size(s_t, 1), &
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! s_0, &
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s_0, &
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! size(s_0, 1), &
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size(s_0, 1), &
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! N_st, N_det)
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N_st, N_det)
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do k=1,N_det
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do l=1,N_st
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v_0(k,l) = v_t(l,k)
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s_0(k,l) = s_t(l,k)
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enddo
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enddo
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end
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end
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