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https://gitlab.com/scemama/qp_plugins_scemama.git
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281 lines
7.4 KiB
FortranFixed
281 lines
7.4 KiB
FortranFixed
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program print_ij_H_kl_v1
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implicit none
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BEGIN_DOC
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! perturbative approach to build psi_postsvd
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! without OMP
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END_DOC
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read_wf = .True.
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TOUCH read_wf
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PROVIDE N_int
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call run()
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end
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subroutine run
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USE OMP_LIB
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implicit none
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integer(bit_kind) :: det1(N_int,2), det2(N_int,2)
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integer :: degree, i_state
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integer :: i, j, k, l, m, n
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double precision :: x, y, h12
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double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:)
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integer :: rank_max
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double precision :: E0, overlop, Ept2
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double precision, allocatable :: H0(:,:)
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double precision, allocatable :: eigvec0(:,:), eigval0(:), coeff_psi(:), coeff_tmp(:)
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integer :: ii, ia, ib
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double precision, allocatable :: Hdiag(:), Hkl_save(:,:), Hkl_1d(:), Hkl_tmp(:,:), Hdiag_tmp(:)
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integer :: na_new, nb_new, ind_new, ind_gs
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double precision :: ctmp, coeff_new
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double precision, allocatable :: epsil(:), epsil_energ(:), check_ov(:)
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double precision, allocatable :: Uezfio(:,:,:), Dezfio(:,:), Vezfio(:,:,:)
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integer :: ibeg_alpha, ibeg_beta, iend_alpha, iend_beta
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integer :: n_toselect, na_max, nb_max
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integer, allocatable :: numalpha_toselect(:), numbeta_toselect(:)
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integer :: cantor_pairing_ij, cantor_pairing_new
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integer, allocatable :: cantor_pairing(:), cantor_pairing_tmp(:)
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double precision :: t_beg, t_end
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integer(kind=8) :: W_tbeg, W_tend, W_tbeg_it, W_tend_it, W_ir
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real(kind=8) :: W_tot_time, W_tot_time_it
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integer :: nb_taches
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!$OMP PARALLEL
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nb_taches = OMP_GET_NUM_THREADS()
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!$OMP END PARALLEL
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call SYSTEM_CLOCK(COUNT=W_tbeg, COUNT_RATE=W_ir)
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i_state = 1
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det1(:,1) = psi_det_alpha_unique(:,1)
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det2(:,1) = psi_det_alpha_unique(:,1)
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det1(:,2) = psi_det_beta_unique(:,1)
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det2(:,2) = psi_det_beta_unique(:,1)
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call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
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call get_excitation_degree(det1,det2,degree,N_int)
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call i_H_j(det1, det2, N_int, h12)
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! ---------------------------------------------------------------------------------------
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! construct the initial CISD matrix
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print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
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print *, ' CISD matrix:', n_det_alpha_unique,'x',n_det_beta_unique
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print *, ' N det :', N_det
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print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
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allocate( Aref(n_det_alpha_unique,n_det_beta_unique) )
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Aref(:,:) = 0.d0
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do k = 1, N_det
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i = psi_bilinear_matrix_rows(k)
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j = psi_bilinear_matrix_columns(k)
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Aref(i,j) = psi_bilinear_matrix_values(k,i_state)
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enddo
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! ---------------------------------------------------------------------------------------
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! ---------------------------------------------------------------------------------------
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! perform a Full SVD
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allocate( Uref(n_det_alpha_unique,n_det_alpha_unique) )
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allocate( Dref(min(n_det_alpha_unique,n_det_beta_unique)) )
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allocate( Vtref(n_det_beta_unique,n_det_beta_unique) )
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call cpu_time(t_beg)
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call svd_s(Aref, size(Aref,1), Uref, size(Uref,1), Dref, Vtref &
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, size(Vtref,1), n_det_alpha_unique, n_det_beta_unique)
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call cpu_time(t_end)
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print *, " SVD is performed after (min)", (t_end-t_beg)/60.
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deallocate( Aref , Dref )
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allocate( Vref(n_det_beta_unique,n_det_beta_unique) )
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do l = 1, n_det_beta_unique
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do i = 1, n_det_beta_unique
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Vref(i,l) = Vtref(l,i)
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enddo
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enddo
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deallocate( Vtref )
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! get < u_i v_j | H | u_k v_l > for all vectors
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call const_ij_H_kl(Uref, Vref)
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deallocate( Uref, Vref )
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call SYSTEM_CLOCK(COUNT=W_tend, COUNT_RATE=W_ir)
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W_tot_time = real(W_tend - W_tbeg, kind=8) / real(W_ir, kind=8)
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print *, ' ___________________________________________________________________'
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print *, ' '
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!print *, " Execution avec ", nb_taches, "threads"
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print *, " Execution avec 1 threads"
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print *, " total elapsed time (min) = ", W_tot_time/60.d0
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print *, ' ___________________________________________________________________'
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end
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subroutine const_ij_H_kl(Uref, Vref)
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implicit none
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double precision, intent(in) :: Uref(n_det_alpha_unique,n_det_alpha_unique)
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double precision, intent(in) :: Vref(n_det_beta_unique ,n_det_beta_unique)
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integer(bit_kind) :: det1(N_int,2)
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integer(bit_kind) :: det2(N_int,2)
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integer :: degree, na, nb
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integer :: i, j, k, l, ii, jj, kk, ll
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double precision :: h12, h_abgd, sum_i, sum_j, sum_k, sum_l
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double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:)
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double precision :: t1, t2
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print *, ""
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print *, " start const_ij_H_kl"
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call wall_time(t1)
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na = n_det_alpha_unique
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nb = n_det_beta_unique
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allocate( tmp1(na,nb,na,nb) )
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tmp1(:,:,:,:) = 0.d0
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do ii = 1, na
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do l = 1, nb
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det2(:,2) = psi_det_beta_unique(:,l)
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do j = 1, nb
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det1(:,2) = psi_det_beta_unique(:,j)
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call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
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if(degree .gt. 2) cycle
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do k = 1, na
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det2(:,1) = psi_det_alpha_unique(:,k)
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sum_i = 0.d0
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do i = 1, na
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det1(:,1) = psi_det_alpha_unique(:,i)
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call get_excitation_degree(det1,det2,degree,N_int)
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if(degree .gt. 2) cycle
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call i_H_j(det1, det2, N_int, h12)
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if(h12 .eq. 0.d0) cycle
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sum_i = sum_i + h12 * Uref(i,ii)
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!sum_i = sum_i + h12 * Uref(ii,i)
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enddo
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tmp1(ii,j,k,l) = sum_i
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enddo
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enddo
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enddo
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enddo
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allocate( tmp2(na,nb,na,nb) )
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tmp2(:,:,:,:) = 0.d0
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do ii = 1, na
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do jj = 1, nb
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do k = 1, na
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do l = 1, nb
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sum_j = 0.d0
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do j = 1, nb
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sum_j = sum_j + tmp1(ii,j,k,l) * Vref(j,jj)
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!sum_j = sum_j + tmp1(ii,j,k,l) * Vref(jj,j)
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enddo
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tmp2(ii,jj,k,l) = sum_j
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enddo
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enddo
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enddo
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enddo
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deallocate(tmp1)
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allocate( tmp1(na,nb,na,nb) )
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tmp1(:,:,:,:) = 0.d0
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do ii = 1, na
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do jj = 1, nb
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do kk = 1, na
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do l = 1, nb
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sum_k = 0.d0
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do k = 1, na
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sum_k = sum_k + tmp2(ii,jj,k,l) * Uref(k,kk)
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!sum_k = sum_k + tmp2(ii,jj,k,l) * Uref(kk,k)
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enddo
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tmp1(ii,jj,kk,l) = sum_k
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enddo
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enddo
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enddo
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enddo
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deallocate(tmp2)
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allocate( tmp2(na,nb,na,nb) )
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tmp2(:,:,:,:) = 0.d0
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do ii = 1, na
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do jj = 1, nb
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do kk = 1, na
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do ll = 1, nb
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sum_l = 0.d0
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do l = 1, nb
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sum_l = sum_l + tmp1(ii,jj,kk,l) * Vref(l,ll)
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!sum_l = sum_l + tmp1(ii,jj,kk,l) * Vref(ll,l)
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enddo
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tmp2(ii,jj,kk,ll) = sum_l
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enddo
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enddo
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enddo
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enddo
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deallocate(tmp1)
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do ii = 1, na
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do jj = 1, nb
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do kk = 1, na
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do ll = 1, nb
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h_abgd = tmp2(ii,jj,kk,ll)
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write(7071, '(4(I4,2X),(F15.8))') ii, jj, kk, ll, h_abgd
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enddo
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enddo
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enddo
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enddo
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deallocate(tmp2)
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call wall_time(t2)
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print *, " end const_ij_H_kl after (min) ", (t2-t1)/60.
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print *, ""
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return
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end subroutine const_ij_H_kl
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