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https://github.com/LCPQ/quantum_package
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Removed CSC array
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@ -126,7 +126,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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sze_8 = align_double(sze)
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sze_8 = align_double(sze)
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itermax = max(3,min(davidson_sze_max, sze/N_st_diag))
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itermax = max(3,min(davidson_sze_max, sze/N_st_diag))
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PROVIDE nuclear_repulsion expected_s2 singles_alpha_csc
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PROVIDE nuclear_repulsion expected_s2
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call write_time(iunit)
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call write_time(iunit)
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call wall_time(wall)
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call wall_time(wall)
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@ -138,7 +138,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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call write_int(iunit,N_st,'Number of states')
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call write_int(iunit,N_st,'Number of states')
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call write_int(iunit,N_st_diag,'Number of states in diagonalization')
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call write_int(iunit,N_st_diag,'Number of states in diagonalization')
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call write_int(iunit,sze,'Number of determinants')
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call write_int(iunit,sze,'Number of determinants')
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r1 = 8.d0*(size(singles_alpha_csc)+3.d0*dble(sze_8*N_st_diag*itermax+5.d0*(N_st_diag*itermax)**2 &
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r1 = 8.d0*(3.d0*dble(sze_8*N_st_diag*itermax+5.d0*(N_st_diag*itermax)**2 &
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+ 4.d0*(N_st_diag*itermax)+nproc*(4.d0*N_det_alpha_unique+2.d0*N_st_diag*sze_8)))/(1024.d0**3)
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+ 4.d0*(N_st_diag*itermax)+nproc*(4.d0*N_det_alpha_unique+2.d0*N_st_diag*sze_8)))/(1024.d0**3)
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call write_double(iunit, r1, 'Memory(Gb)')
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call write_double(iunit, r1, 'Memory(Gb)')
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write(iunit,'(A)') ''
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write(iunit,'(A)') ''
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@ -452,7 +452,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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y, s_, s_tmp, &
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y, s_, s_tmp, &
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lambda &
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lambda &
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)
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)
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FREE singles_alpha_csc
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end
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end
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subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
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subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
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@ -520,7 +519,7 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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stop -1
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stop -1
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endif
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endif
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PROVIDE nuclear_repulsion expected_s2 singles_alpha_csc
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PROVIDE nuclear_repulsion expected_s2
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call write_time(iunit)
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call write_time(iunit)
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call wall_time(wall)
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call wall_time(wall)
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@ -892,6 +891,5 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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y, s_, s_tmp, &
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y, s_, s_tmp, &
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lambda &
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lambda &
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)
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)
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FREE singles_alpha_csc
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end
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end
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@ -104,9 +104,10 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,istart,iend,ishif
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integer :: n_singles, n_doubles
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integer :: n_singles, n_doubles
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integer, allocatable :: singles(:), doubles(:)
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integer, allocatable :: singles(:), doubles(:)
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integer, allocatable :: singles_a(:)
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integer, allocatable :: singles_a(:)
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integer, allocatable :: singles_b(:)
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integer, allocatable :: idx(:), idx0(:)
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integer, allocatable :: idx(:), idx0(:)
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logical, allocatable :: is_single_a(:)
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logical, allocatable :: is_single_a(:)
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integer :: maxab, n_singles_a, kcol_prev, nmax
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integer :: maxab, n_singles_a, n_singles_b, kcol_prev, nmax
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integer*8 :: k8
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integer*8 :: k8
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double precision, allocatable :: v_t(:,:), s_t(:,:)
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double precision, allocatable :: v_t(:,:), s_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: v_t, s_t
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: v_t, s_t
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@ -138,7 +139,8 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,istart,iend,ishif
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!$OMP lcol, lrow, is_single_a,l_a, l_b, nmax, &
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!$OMP lcol, lrow, is_single_a,l_a, l_b, nmax, &
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!$OMP buffer, singles, doubles, n_singles, n_doubles, &
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!$OMP buffer, singles, doubles, n_singles, n_doubles, &
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!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, v_t, &
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!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, v_t, &
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!$OMP singles_a, n_singles_a, s_t, k8)
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!$OMP singles_a, n_singles_a, singles_b, &
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!$OMP n_singles_b, s_t, k8)
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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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@ -146,6 +148,7 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,istart,iend,ishif
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allocate( buffer(N_int,maxab), &
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allocate( buffer(N_int,maxab), &
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singles(maxab), &
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singles(maxab), &
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singles_a(maxab), &
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singles_a(maxab), &
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singles_b(maxab), &
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doubles(maxab), &
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doubles(maxab), &
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idx(maxab), &
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idx(maxab), &
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v_t(N_st,N_det), s_t(N_st,N_det), &
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v_t(N_st,N_det), s_t(N_st,N_det), &
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@ -166,38 +169,42 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,istart,iend,ishif
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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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do k8=singles_alpha_csc_idx(krow), singles_alpha_csc_idx(krow+1)-1
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is_single_a( singles_alpha_csc(k8) ) = .True.
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enddo
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if (kcol /= kcol_prev) then
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if (kcol /= kcol_prev) then
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call get_all_spin_singles( &
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call get_all_spin_singles( &
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psi_det_beta_unique, idx0, tmp_det(1,2), N_int, N_det_beta_unique,&
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psi_det_beta_unique(1,kcol+1), idx0(kcol+1), tmp_det(1,2), N_int, N_det_beta_unique-kcol+2,&
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singles_a, n_singles_a)
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singles_b, n_singles_b)
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endif
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endif
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kcol_prev = kcol
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kcol_prev = kcol
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! Loop over singly excited beta columns
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! Loop over singly excited beta columns > current column
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! -------------------------------------
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! ------------------------------------------------------
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do i=1,n_singles_a
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do i=1,n_singles_b
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lcol = singles_a(i)
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lcol = singles_b(i)
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if (lcol <= kcol) cycle
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tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
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tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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nmax = psi_bilinear_matrix_columns_loc(lcol+1) - l_a
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do j=1,nmax
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lrow = psi_bilinear_matrix_rows(l_a)
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buffer(1:N_int,j) = psi_det_alpha_unique(1:N_int, lrow)
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idx(j) = l_a
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l_a = l_a+1
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enddo
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j = j-1
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call get_all_spin_singles( &
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buffer, idx, tmp_det(1,1), N_int, j, &
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singles_a, n_singles_a )
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! Loop over alpha singles
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! Loop over alpha singles
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! -----------------------
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! -----------------------
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do while ( l_a < psi_bilinear_matrix_columns_loc(lcol+1) )
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do k = 1,n_singles_a
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do l=l_a,psi_bilinear_matrix_columns_loc(lcol+1)-1
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l_a = singles_a(k)
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lrow = psi_bilinear_matrix_rows(l)
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lrow = psi_bilinear_matrix_rows(l_a)
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if (is_single_a(lrow)) exit
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enddo
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if (l >= psi_bilinear_matrix_columns_loc(lcol+1)) exit
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l_a = l
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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_double_alpha_beta(tmp_det,tmp_det2,N_int,hij)
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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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call get_s2(tmp_det,tmp_det2,N_int,sij)
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@ -207,11 +214,8 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,istart,iend,ishif
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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,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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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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l_a = l_a+1
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enddo
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enddo
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enddo
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do k8=singles_alpha_csc_idx(krow), singles_alpha_csc_idx(krow+1)-1
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is_single_a( singles_alpha_csc(k8) ) = .False.
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enddo
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enddo
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enddo
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enddo
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