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https://gitlab.com/scemama/qp_plugins_scemama.git
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613 lines
18 KiB
Fortran
613 lines
18 KiB
Fortran
program buildpsi_diagSVDit_Anthony_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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double precision :: h12
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integer :: i, j, k, l, ii, jj, na, nb
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double precision :: norm_psi, inv_sqrt_norm_psi
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double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:)
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double precision :: E0_av, E0_ap, E0pt2
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double precision :: err0, err_tmp, e_tmp, E0, overlop, E0_old, tol_energy
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double precision :: ctmp, htmp, Ept2
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double precision :: E0_postsvd, overlop_postsvd
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double precision :: norm_coeff_psi, inv_sqrt_norm_coeff_psi
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double precision :: overlopU, overlopU_mat, overlopV, overlopV_mat, overlop_psi
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double precision, allocatable :: Hdiag(:), Hkl(:,:), H0(:,:), H(:,:,:,:)
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double precision, allocatable :: psi_postsvd(:,:), coeff_psi_perturb(:)
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integer :: n_FSVD, n_selected, n_toselect, n_tmp, it_svd, it_svd_max
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integer :: n_selected2
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integer, allocatable :: numalpha_selected(:), numbeta_selected(:)
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integer, allocatable :: numalpha_toselect(:), numbeta_toselect(:)
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integer, allocatable :: numalpha_tmp(:), numbeta_tmp(:)
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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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real(kind=8) :: CPU_tbeg, CPU_tend, CPU_tbeg_it, CPU_tend_it
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real(kind=8) :: CPU_tot_time, CPU_tot_time_it
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real(kind=8) :: speedup, speedup_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 CPU_TIME(CPU_tbeg)
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call SYSTEM_CLOCK(COUNT=W_tbeg, COUNT_RATE=W_ir)
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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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call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
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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(det1,det2,degree,N_int)
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call i_H_j(det1, det2, N_int, h12)
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i_state = 1
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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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norm_psi = 0.d0
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do k = 1, N_det
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norm_psi = norm_psi + psi_bilinear_matrix_values(k,i_state) &
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* psi_bilinear_matrix_values(k,i_state)
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enddo
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print *, ' initial norm = ', norm_psi
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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_beta_unique) )
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allocate( Dref(n_det_beta_unique) )
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allocate( Vref(n_det_beta_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, size(Vtref,1) &
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, n_det_alpha_unique, n_det_beta_unique)
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print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~ '
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print *, ' --- First SVD: ok --- '
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print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~ '
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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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! ---------------------------------------------------------------------------------------
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! ---------------------------------------------------------------------------------------
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! numerote vectors
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! Truncated rank
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n_selected = 20
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print*, ' initial psi space rank = ', n_selected
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! check SVD error
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err0 = 0.d0
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do j = 1, n_det_beta_unique
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do i = 1, n_det_alpha_unique
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err_tmp = 0.d0
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do l = 1, n_selected
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err_tmp = err_tmp + Dref(l) * Uref(i,l) * Vref(j,l)
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enddo
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err_tmp = Aref(i,j) - err_tmp
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err0 += err_tmp * err_tmp
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enddo
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enddo
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print *, ' SVD err (%) = ', 100.d0 * dsqrt(err0/norm_psi)
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deallocate( Aref )
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! ---------------------------------------------------------------------------------------
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!________________________________________________________________________________________________________
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!
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! loop over SVD iterations
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!________________________________________________________________________________________________________
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E0_old = 0.d0
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tol_energy = 1.d0
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it_svd = 0
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it_svd_max = 100
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allocate( H(n_det_beta_unique,n_det_beta_unique,n_det_beta_unique,n_det_beta_unique) )
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allocate( psi_postsvd(n_det_beta_unique,n_det_beta_unique) )
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do while( ( it_svd .lt. it_svd_max) .and. ( tol_energy .gt. 1d-8 ) )
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call CPU_TIME(CPU_tbeg_it)
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call SYSTEM_CLOCK(COUNT=W_tbeg_it, COUNT_RATE=W_ir)
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it_svd = it_svd + 1
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print*, '+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +'
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print*, ' '
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print*, ' iteration', it_svd
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double precision :: norm
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norm = 0.d0
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do j = 1, n_selected
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norm = norm + Dref(j)*Dref(j)
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enddo
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Dref = Dref / dsqrt(norm)
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print *, ''
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print *, ''
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print *, ''
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print *, '-- Compute H --'
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call const_H_uv(Uref, Vref, H)
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! H0(i,j) = < u_i v_j | H | u_i v_j >
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! E0 = < psi_0 | H | psi_0 >
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E0 = 0.d0
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do j = 1, n_selected
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do i = 1, n_selected
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E0 = E0 + Dref(i) * H(i,i,j,j) * Dref(j)
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enddo
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enddo
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E0_av = E0 + nuclear_repulsion
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print *,' E0 (avant SVD) =', E0_av
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double precision, allocatable :: eigval0(:)
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double precision, allocatable :: eigvec0(:,:,:)
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double precision, allocatable :: H_tmp(:,:,:,:)
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allocate( H_tmp(n_selected,n_selected,n_selected,n_selected) )
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do l=1,n_selected
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do k=1,n_selected
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do j=1,n_selected
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do i=1,n_selected
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H_tmp(i,j,k,l) = H(i,j,k,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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allocate( eigval0(n_selected**2),eigvec0(n_selected,n_selected,n_selected**2))
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eigvec0 = 0.d0
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print *, ' --- Diag post-SVD --- '
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call lapack_diag(eigval0, eigvec0, H_tmp, n_selected**2, n_selected**2)
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E0_postsvd = eigval0(1)+nuclear_repulsion
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print*, ' postsvd energy = ', E0_postsvd
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deallocate(H_tmp, eigval0)
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print *, ' --- SVD --- '
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Dref = 0.d0
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call perform_newpostSVD(n_selected, eigvec0(1,1,1), Uref, Vref, Dref)
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deallocate(eigvec0)
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print *, ' --- Compute H --- '
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call const_H_uv(Uref, Vref, H)
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! H0(i,j) = < u_i v_j | H | u_i v_j >
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! E0 = < psi_0 | H | psi_0 >
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E0 = 0.d0
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norm = 0.d0
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do j = 1, n_det_beta_unique
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do i = 1, n_det_beta_unique
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E0 = E0 + Dref(i) * H(i,i,j,j) * Dref(j)
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enddo
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norm = norm + Dref(j)*Dref(j)
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enddo
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E0_ap = E0 + nuclear_repulsion
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print *,' E0 (apres SVD) =', E0_ap
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!print *,' norm =', norm
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print *, ' --- Perturbation --- '
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psi_postsvd = 0.d0
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do i=1,n_selected
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psi_postsvd(i,i) = Dref(i)
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enddo
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!do j=1,n_selected
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! do i=n_selected+1,n_det_beta_unique
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! print *, i,j, H(i,j,i,j)
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! enddo
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!enddo
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!do j=n_selected+1,n_det_beta_unique
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! do i=1,n_selected
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! print *, i,j, H(i,j,i,j)
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! enddo
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!enddo
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!do j=n_selected+1,n_det_beta_unique
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! do i=n_selected+1,n_det_beta_unique
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! print *, i,j, H(i,j,i,j)
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! enddo
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!enddo
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Ept2 = 0.d0
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do j=1,n_selected
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do i=n_selected+1,n_det_beta_unique
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ctmp = 0.d0
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do l=1,n_selected
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do k=1,n_selected
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ctmp = ctmp + H(k,l,i,j) * psi_postsvd(k,l)
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enddo
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enddo
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psi_postsvd(i,j) = ctmp / (E0_ap - (H(i,j,i,j)+nuclear_repulsion) )
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Ept2 += ctmp*ctmp / (E0_ap - (H(i,j,i,j)+nuclear_repulsion) )
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enddo
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enddo
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do j=n_selected+1,n_det_beta_unique
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do i=1,n_selected
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ctmp = 0.d0
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do l=1,n_selected
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do k=1,n_selected
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ctmp = ctmp + H(k,l,i,j) * psi_postsvd(k,l)
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enddo
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enddo
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psi_postsvd(i,j) = ctmp / (E0_ap - (H(i,j,i,j)+nuclear_repulsion) )
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Ept2 += ctmp*ctmp / (E0_ap - (H(i,j,i,j)+nuclear_repulsion) )
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enddo
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enddo
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do j=n_selected+1,n_det_beta_unique
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do i=n_selected+1,n_det_beta_unique
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ctmp = 0.d0
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do l=1,n_selected
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do k=1,n_selected
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ctmp = ctmp + H(k,l,i,j) * psi_postsvd(k,l)
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enddo
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enddo
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psi_postsvd(i,j) = ctmp / (E0_ap - (H(i,j,i,j)+nuclear_repulsion) )
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Ept2 += ctmp*ctmp / (E0_ap - (H(i,j,i,j)+nuclear_repulsion) )
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enddo
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enddo
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E0pt2 = E0_ap + Ept2
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print *, ' perturb energy = ', E0pt2, Ept2
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tol_energy = 100.d0 * dabs(E0pt2-E0_old) / dabs(E0pt2)
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E0_old = E0pt2
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print *, ' --- SVD --- '
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call perform_newpostSVD(n_det_beta_unique, psi_postsvd, Uref, Vref, Dref)
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write(22,'(i5,4x,4(f22.15,2x))') it_svd, E0_av, E0_postsvd, E0_ap, E0pt2
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call CPU_TIME(CPU_tend_it)
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call SYSTEM_CLOCK(COUNT=W_tend_it, COUNT_RATE=W_ir)
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CPU_tot_time_it = CPU_tend_it - CPU_tbeg_it
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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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speedup_it = CPU_tot_time_it / W_tot_time_it
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print '(//, 3X, "elapsed time = ", 1PE10.3, " min.", /, &
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& 3X, "CPU time = ", 1PE10.3, " min.", /, &
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& 3X, "speed up = ", 1PE10.3,//)', W_tot_time_it/60.d0, CPU_tot_time_it/60.d0, speedup_it
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end do
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!________________________________________________________________________________________________________
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!________________________________________________________________________________________________________
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deallocate( H, psi_postsvd )
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deallocate( Uref, Vref, Dref )
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call CPU_TIME(CPU_tend)
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call SYSTEM_CLOCK(COUNT=W_tend, COUNT_RATE=W_ir)
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CPU_tot_time = CPU_tend - CPU_tbeg
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W_tot_time = real(W_tend - W_tbeg, kind=8) / real(W_ir, kind=8)
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speedup = CPU_tot_time / W_tot_time
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print *,' ___________________________________________________________________'
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print '(//,3X,"Execution avec ",i2," threads")',nb_taches
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print '(//, 3X, "elapsed time = ", 1PE10.3, " min.", /, &
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& 3X, "CPU time = ", 1PE10.3, " min.", /, &
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& 3X, "speed up = ", 1PE10.3 ,// )', W_tot_time/60.d0, CPU_tot_time/60.d0, speedup
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print *,' ___________________________________________________________________'
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end
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subroutine perform_newpostSVD(n_selected, psi_postsvd, Uref, Vref, Dref)
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USE OMP_LIB
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integer, intent(in) :: n_selected
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double precision, intent(in) :: psi_postsvd(n_selected,n_selected)
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double precision, intent(inout) :: Uref(n_det_alpha_unique,n_det_beta_unique)
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double precision, intent(inout) :: Vref(n_det_beta_unique ,n_det_beta_unique)
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double precision, intent(inout) :: Dref(n_det_beta_unique)
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integer :: mm, nn, i, j, ii0, ii, l, jj, na, nb
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double precision :: err0, err_norm, err_tmp, norm_tmp
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double precision :: overlopU_mat, overlopV_mat, overlopU, overlopV
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double precision, allocatable :: S_mat(:,:), SxVt(:,:)
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double precision, allocatable :: U_svd(:,:), V_svd(:,:)
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double precision, allocatable :: U_newsvd(:,:), V_newsvd(:,:), Vt_newsvd(:,:), D_newsvd(:), A_newsvd(:,:)
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mm = n_det_alpha_unique
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nn = n_det_beta_unique
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allocate( U_svd(mm,n_selected) , V_svd(nn,n_selected) , S_mat(n_selected,n_selected) )
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U_svd(:,:) = Uref(:,1:n_selected)
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V_svd(:,:) = Vref(:,1:n_selected)
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S_mat(:,:) = 0.d0
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do j = 1, n_selected
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do i = 1, n_selected
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S_mat(i,j) = psi_postsvd(i,j)
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enddo
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enddo
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! first compute S_mat x transpose(V_svd)
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allocate( SxVt(n_selected,nn) )
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call dgemm( 'N', 'T', n_selected, nn, n_selected, 1.d0 &
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, S_mat , size(S_mat,1) &
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, V_svd , size(V_svd,1) &
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, 0.d0, SxVt, size(SxVt ,1) )
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! then compute U_svd x SxVt
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allocate( A_newsvd(mm,nn) )
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call dgemm( 'N', 'N', mm, nn, n_selected, 1.d0 &
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, U_svd , size(U_svd ,1) &
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, SxVt , size(SxVt ,1) &
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, 0.d0, A_newsvd, size(A_newsvd,1) )
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deallocate( SxVt )
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! perform new SVD
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allocate( U_newsvd(mm,nn), Vt_newsvd(nn,nn), D_newsvd(nn) )
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call svd_s( A_newsvd, size(A_newsvd,1), U_newsvd, size(U_newsvd,1), D_newsvd, Vt_newsvd, size(Vt_newsvd,1), mm, nn)
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print *, ' +++ new perturbative SVD is performed +++ '
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allocate( V_newsvd(nn,nn) )
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do l = 1, nn
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do j = 1, nn
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V_newsvd(j,l) = Vt_newsvd(l,j)
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enddo
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enddo
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! check SVD error
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err0 = 0.d0
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err_norm = 0.d0
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do j = 1, nn
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do i = 1, mm
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err_tmp = 0.d0
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do l = 1, n_selected
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err_tmp = err_tmp + D_newsvd(l) * U_newsvd(i,l) * V_newsvd(j,l)
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enddo
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err_tmp = A_newsvd(i,j) - err_tmp
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err0 += err_tmp * err_tmp
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err_norm += A_newsvd(i,j) * A_newsvd(i,j)
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enddo
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enddo
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print *, ' SVD err (%) = ', 100.d0 * dsqrt(err0/err_norm)
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print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ '
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do l = 1, n_selected
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Dref(l) = D_newsvd(l)
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Uref(:,l) = U_newsvd(:,l)
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Vref(:,l) = V_newsvd(:,l)
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enddo
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! print *, Dref(:)
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overlopU_mat = 0.d0
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overlopV_mat = 0.d0
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do i = 1, nn
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do j = 1, nn
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overlopU = 0.d0
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do ii = 1, mm
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overlopU += Uref(ii,j) * Uref(ii,i)
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enddo
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overlopU_mat += overlopU
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overlopV = 0.d0
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do ii = 1, nn
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overlopV += Vref(ii,j) * Vref(ii,i)
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enddo
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overlopV_mat += overlopV
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enddo
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enddo
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print *, 'overlop U =', overlopU_mat
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print *, 'overlop V =', overlopV_mat
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deallocate( U_newsvd, V_newsvd, Vt_newsvd, D_newsvd, A_newsvd )
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return
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end subroutine perform_newpostSVD
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subroutine const_H_uv(Uref, Vref, H)
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USE OMP_LIB
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implicit none
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double precision, intent(in) :: Uref(n_det_alpha_unique,n_det_beta_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) :: H(n_det_beta_unique,n_det_beta_unique, n_det_beta_unique,n_det_beta_unique)
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integer(bit_kind) :: det1(N_int,2), det2(N_int,2)
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integer :: i, j, k, l, degree
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integer :: ii0, jj0, ii, jj, n, m, np, mp
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integer :: nn0, mm0, nn, mm, ind_gs
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integer :: p,q,r,s
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double precision :: h12, x
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|
|
double precision, allocatable :: H0(:,:,:,:)
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double precision, allocatable :: H1(:,:,:,:)
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|
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allocate( H0(n_det_alpha_unique,n_det_beta_unique, n_det_alpha_unique, n_det_beta_unique) )
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allocate( H1(n_det_alpha_unique,n_det_beta_unique, n_det_alpha_unique, n_det_beta_unique) )
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|
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H0(:,:,:,:) = 0.d0
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|
!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(p,q,r,s,i,j,k,l,det1,det2,degree) &
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|
!$OMP SHARED(n_det_alpha_unique,n_det_beta_unique,psi_det_alpha_unique,psi_det_beta_unique, &
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|
!$OMP N_int,Uref,Vref,H0,H1,H)
|
|
!$OMP DO COLLAPSE(2) SCHEDULE(DYNAMIC,8)
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do i = 1, n_det_alpha_unique
|
|
do k = 1, n_det_alpha_unique
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det1(:,1) = psi_det_alpha_unique(:,i)
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|
det2(:,1) = psi_det_alpha_unique(:,k)
|
|
call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
|
|
if (degree .gt. 2) then
|
|
cycle
|
|
endif
|
|
do j = 1, n_det_beta_unique
|
|
det1(:,2) = psi_det_beta_unique(:,j)
|
|
do l = 1, n_det_beta_unique
|
|
det2(:,2) = psi_det_beta_unique(:,l)
|
|
call get_excitation_degree(det1,det2,degree,N_int)
|
|
if (degree .gt. 2) then
|
|
cycle
|
|
endif
|
|
! !!!
|
|
call i_H_j(det2, det1, N_int, H0(k,l,i,j) )
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|
! !!!
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
|
|
|
|
!$OMP SINGLE
|
|
H1 = 0.d0
|
|
!$OMP END SINGLE
|
|
!$OMP DO
|
|
do s = 1, n_det_beta_unique
|
|
do l = 1, n_det_beta_unique
|
|
do k = 1, n_det_alpha_unique
|
|
do j = 1, n_det_beta_unique
|
|
do i = 1, n_det_alpha_unique
|
|
H1(i,j,k,s) = H1(i,j,k,s) + H0(i,j,k,l) * Vref(l,s)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
!$OMP SINGLE
|
|
H0 = 0.d0
|
|
!$OMP END SINGLE
|
|
!$OMP DO
|
|
do s = 1, n_det_beta_unique
|
|
do r = 1, n_det_beta_unique
|
|
do k = 1, n_det_alpha_unique
|
|
do j = 1, n_det_beta_unique
|
|
do i = 1, n_det_alpha_unique
|
|
H0(i,j,r,s) = H0(i,j,r,s) + H1(i,j,k,s) * Uref(k,r)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
!$OMP SINGLE
|
|
H1 = 0.d0
|
|
!$OMP END SINGLE
|
|
!$OMP DO
|
|
do s = 1, n_det_beta_unique
|
|
do j = 1, n_det_beta_unique
|
|
do r = 1, n_det_alpha_unique
|
|
do q = 1, n_det_beta_unique
|
|
do i = 1, n_det_alpha_unique
|
|
H1(i,q,r,s) = H1(i,q,r,s) + H0(i,j,r,s) * Vref(j,q)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
|
|
!$OMP SINGLE
|
|
H = 0.d0
|
|
!$OMP END SINGLE
|
|
!$OMP DO
|
|
do s = 1, n_det_beta_unique
|
|
do r = 1, n_det_beta_unique
|
|
do q = 1, n_det_beta_unique
|
|
do p = 1, n_det_beta_unique
|
|
do i = 1, n_det_alpha_unique
|
|
H(p,q,r,s) = H(p,q,r,s) + H1(i,q,r,s) * Uref(i,p)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
deallocate(H1,H0)
|
|
|
|
return
|
|
end
|
|
|
|
|
|
|
|
|
|
|