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359 lines
11 KiB
Fortran
359 lines
11 KiB
Fortran
program psiSVD_naivBbyB_v0
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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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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, n_TSVD, n_selected
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double precision :: E0, overlop
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double precision, allocatable :: H0(:,:)
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double precision, allocatable :: eigvec0(:,:), eigval0(:)
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integer, allocatable :: numalpha_selected(:), numbeta_selected(:)
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integer :: ii
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integer :: na_new, nb_new, ind_new, ind_gs
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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(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 *, ' CI 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 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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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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deallocate( Aref )
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! ---------------------------------------------------------------------------------------
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! ---------------------------------------------------------------------------------------
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! initial wavefunction: psi_0
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n_TSVD = 1
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n_selected = 1
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allocate( numalpha_selected(n_selected) , numbeta_selected(n_selected) )
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numalpha_selected(1) = 1
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numbeta_selected (1) = 1
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! get E0 = < psi_0 | H | psi_0 >
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allocate( H0(n_selected,n_selected) )
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call const_psiHpsi(n_TSVD, n_selected, Uref, Vref, numalpha_selected, numbeta_selected, H0)
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E0 = H0(1,1) + nuclear_repulsion
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print*, ' ground state E0 = ', E0
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deallocate( H0 )
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! ---------------------------------------------------------------------------------------
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!________________________________________________________________________________________________________
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!
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! increase the size of psi0 iteratively
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!________________________________________________________________________________________________________
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rank_max = n_det_alpha_unique*n_det_beta_unique ! 15*15
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do while( n_selected .lt. rank_max )
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call SYSTEM_CLOCK(COUNT=W_tbeg_it, COUNT_RATE=W_ir)
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print*, ' '
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print*, ' new iteration '
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deallocate( numalpha_selected, numbeta_selected )
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n_TSVD = n_TSVD + 1
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n_selected = n_TSVD * n_TSVD
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allocate( numalpha_selected(n_selected) , numbeta_selected(n_selected) )
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l = 0
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do i = 1, n_TSVD
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do j = 1, n_TSVD
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l = l + 1
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numalpha_selected(l) = i
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numbeta_selected (l) = j
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enddo
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enddo
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if( l.ne.n_selected) then
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print *, "error in numbering"
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stop
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endif
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! construct and diagonalise the hamiltonian < psi_selected | H | psi_selected >
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allocate( H0(n_selected,n_selected) )
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call const_psiHpsi(n_TSVD, n_selected, Uref, Vref, numalpha_selected, numbeta_selected, H0)
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allocate( eigvec0(n_selected,n_selected), eigval0(n_selected) )
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call lapack_diag(eigval0, eigvec0, H0, n_selected, n_selected)
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! get the postsvd ground state
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allocate( check_ov(n_selected) )
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do l = 1, n_selected
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overlop = 0.d0
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do i = 1, n_TSVD
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ii = i + (i-1)*n_TSVD
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overlop = overlop + eigvec0(ii,l) * Dref(i)
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enddo
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check_ov(l) = dabs(overlop)
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enddo
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ind_gs = MAXLOC( check_ov, DIM=1 )
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overlop = check_ov(ind_gs)
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E0 = eigval0(ind_gs)+nuclear_repulsion
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print*, ' space dimen = ', n_selected
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print*, ' diag energy = ', E0
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print*, ' overlop = ', overlop
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deallocate( H0 )
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deallocate( check_ov, eigval0, eigvec0 )
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! ---------------------------------------------------------------------------------------
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write(220, *) n_selected, E0
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call SYSTEM_CLOCK(COUNT=W_tend_it, COUNT_RATE=W_ir)
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W_tot_time_it = real(W_tend_it-W_tbeg_it, kind=8) / real(W_ir, kind=8)
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print*, " "
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print*, " elapsed time (min) = ", W_tot_time_it/60.d0
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end do
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!________________________________________________________________________________________________________
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!________________________________________________________________________________________________________
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deallocate( Dref )
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deallocate( Uref, Vref )
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! ***************************************************************************************************
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! save to ezfion
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!allocate( Uezfio(n_det_alpha_unique,rank0,1), Dezfio(rank0,1), Vezfio(n_det_beta_unique,rank0,1) )
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!do l = 1, rank0
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! Dezfio(l,1) = coeff_psi(l)
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! Uezfio(:,l,1) = U0(:,l)
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! Vezfio(:,l,1) = V0(:,l)
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!enddo
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!call ezfio_set_spindeterminants_n_det(N_det)
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!call ezfio_set_spindeterminants_n_states(N_states)
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!call ezfio_set_spindeterminants_n_det_alpha(n_det_alpha_unique)
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!call ezfio_set_spindeterminants_n_det_beta(n_det_beta_unique)
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!call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
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!call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
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!call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
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!call ezfio_set_spindeterminants_n_svd_coefs(rank0)
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!call ezfio_set_spindeterminants_psi_svd_alpha(Uezfio)
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!call ezfio_set_spindeterminants_psi_svd_beta(Vezfio )
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!call ezfio_set_spindeterminants_psi_svd_coefs(Dezfio)
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!deallocate( Uezfio, Dezfio, Vezfio )
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! ***************************************************************************************************
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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 *, " 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_psiHpsi(n_TSVD, n_selected, Uref, Vref, numalpha_selected, numbeta_selected, H0)
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implicit none
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integer, intent(in) :: n_TSVD, n_selected
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integer, intent(in) :: numalpha_selected(n_selected), numbeta_selected(n_selected)
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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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double precision, intent(out) :: H0(n_selected,n_selected)
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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
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integer :: iin, jjn, iim, jjm, n, m
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double precision :: h12, x
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double precision, allocatable :: Utmp(:,:), Vtmp(:,:)
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double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:)
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na = n_det_alpha_unique
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nb = n_det_beta_unique
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H0(:,:) = 0.d0
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allocate( tmp1(nb,nb,n_TSVD,n_TSVD) )
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tmp1(:,:,:,:) = 0.d0
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allocate( Utmp(n_TSVD,na) )
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do i = 1, na
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do iin = 1, n_TSVD
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Utmp(iin,i) = Uref(i,iin)
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enddo
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enddo
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do l = 1, nb
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do j = 1, nb
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det2(:,2) = psi_det_beta_unique(:,l)
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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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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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do iin = 1, n_TSVD
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x = Utmp(iin,i) * h12
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if( x == 0.d0 ) cycle
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do iim = 1, n_TSVD
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tmp1(j,l,iim,iin) += Utmp(iim,k) * x
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enddo
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enddo
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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( Utmp )
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allocate( Vtmp(nb,n_TSVD) )
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do iin = 1, n_TSVD
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do i = 1, nb
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Vtmp(i,iin) = Vref(i,iin)
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enddo
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enddo
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allocate( tmp2(nb,n_TSVD,n_TSVD,n_TSVD) )
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call DGEMM('T','N', nb*n_TSVD*n_TSVD, n_TSVD, nb, 1.d0 &
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, tmp1, size(tmp1,1) &
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, Vtmp, size(Vtmp,1) &
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, 0.d0, tmp2, size(tmp2,1)*size(tmp2,2)*size(tmp2,3) )
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deallocate(tmp1)
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allocate( tmp1(n_TSVD,n_TSVD,n_TSVD,n_TSVD) )
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call DGEMM('T','N', n_TSVD*n_TSVD*n_TSVD, n_TSVD, nb, 1.d0 &
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, tmp2, size(tmp2,1) &
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, Vtmp, size(Vtmp,1) &
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, 0.d0, tmp1, size(tmp1,1)*size(tmp1,2)*size(tmp1,3) )
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deallocate( tmp2, Vtmp )
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do n = 1, n_selected
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iin = numalpha_selected(n)
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jjn = numbeta_selected (n)
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do m = 1, n_selected
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iim = numalpha_selected(m)
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jjm = numbeta_selected (m)
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H0(m,n) = tmp1(iin,iim,jjn,jjm)
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enddo
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enddo
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deallocate( tmp1 )
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return
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end subroutine const_psiHpsi
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