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https://gitlab.com/scemama/qp_plugins_scemama.git
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466 lines
14 KiB
Fortran
466 lines
14 KiB
Fortran
program buildpsi_diagSVDit_modif_v2
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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, 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 :: err0, err_tmp, e_tmp, E0, overlap, E0_old, tol_energy
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double precision :: ctmp, htmp, Ept2
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double precision :: E0_postsvd, overlap_postsvd, E_prev
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double precision :: norm_coeff_psi, inv_sqrt_norm_coeff_psi
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double precision :: overlapU, overlapU_mat, overlapV, overlapV_mat, overlap_psi
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double precision, allocatable :: H_diag(:,:), 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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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 *, ' 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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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_alpha_unique) )
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allocate( Dref(max(n_det_beta_unique,n_det_alpha_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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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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! Truncated rank
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n_selected = 10 ! n_svd
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call write_int(6,n_selected, 'Rank of psi')
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!________________________________________________________________________________________________________
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!
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! loop over SVD iterations
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!________________________________________________________________________________________________________
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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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E_prev = 0.d0
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allocate(H(n_selected,n_selected,n_det_alpha_unique,n_det_beta_unique))
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allocate(H_diag(n_det_alpha_unique,n_det_beta_unique))
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allocate(psi_postsvd(n_det_alpha_unique,n_det_beta_unique))
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do while( ( it_svd .lt. it_svd_max) .and. ( tol_energy .gt. 1d-6 ) )
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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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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 *, '-- Compute H --'
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call const_H_uv(Uref, Vref, H, H_diag, n_selected)
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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 = E0 + nuclear_repulsion
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! print *,' E0 =', E0
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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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! print *, 'eig =', eigval0(1) + nuclear_repulsion
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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, H_diag, n_selected)
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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_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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norm = norm + Dref(j)*Dref(j)
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enddo
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E0 = E0 + nuclear_repulsion
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! print *,' E0 =', E0
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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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Ept2 = 0.d0
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do j=1,n_selected
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do i=n_selected+1,n_det_alpha_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 - (H_diag(i,j)+nuclear_repulsion) )
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Ept2 += ctmp*ctmp / (E0 - (H_diag(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 - (H_diag(i,j)+nuclear_repulsion) )
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Ept2 += ctmp*ctmp / (E0 - (H_diag(i,j)+nuclear_repulsion) )
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enddo
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enddo
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tol_energy = dabs(E_prev - E0)
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print '(I5, 3(3X, F20.10))', it_svd, E0, E0 + Ept2, tol_energy
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E_prev = E0
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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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end do
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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_alpha_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(max(n_det_beta_unique,n_det_alpha_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 :: overlapU_mat, overlapV_mat, overlapU, overlapV
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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(1:mm,1:n_selected) = Uref(1:mm,1:n_selected)
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V_svd(1:nn,1:n_selected) = Vref(1:nn,1:n_selected)
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S_mat(1:n_selected,1:n_selected) = psi_postsvd(1:n_selected,1:n_selected)
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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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deallocate(S_mat)
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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,mm), Vt_newsvd(nn,nn), D_newsvd(max(mm,nn)) )
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call svd_s( A_newsvd, size(A_newsvd,1), &
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U_newsvd, size(U_newsvd,1), &
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D_newsvd, &
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Vt_newsvd, size(Vt_newsvd,1), &
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mm, nn)
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deallocate(A_newsvd)
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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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deallocate(Vt_newsvd)
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do l = 1, n_selected
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Dref(l) = D_newsvd(l)
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Uref(1:mm,l) = U_newsvd(1:mm,l)
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Vref(1:nn,l) = V_newsvd(1:nn,l)
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enddo
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deallocate(U_newsvd)
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deallocate(V_newsvd)
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deallocate(D_newsvd)
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end subroutine perform_newpostSVD
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subroutine const_H_uv(Uref, Vref, H, H_diag, n_selected)
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USE OMP_LIB
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implicit none
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integer, intent(in) :: 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) :: H(n_selected,n_selected, n_det_alpha_unique, n_det_beta_unique)
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double precision, intent(out) :: H_diag(n_det_alpha_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, na, nb, 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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double precision, allocatable :: tmp3(:,:,:)
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double precision, allocatable :: tmp1(:,:), tmp0(:,:)
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double precision :: c_tmp
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na = n_det_alpha_unique
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nb = n_det_beta_unique
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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 i_H_j(det1, det2, N_int, h12)
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call wall_time(t0)
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tmp3 = 0.d0
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allocate( H0(na,nb,n_selected,n_selected) )
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allocate (tmp3(nb,nb,nb))
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H0 = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,k,l,m,n,det1,det2,degree,h12,c_tmp,tmp1,tmp0)&
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!$OMP SHARED(na,nb,psi_det_alpha_unique,psi_det_beta_unique,&
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!$OMP N_int,tmp3,Uref,Vref,H_diag,H0,n_selected)
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allocate(tmp1(na,na), tmp0(na,na))
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do i=1,na
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do m=1,na
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tmp1(m,i) = Uref(i,m)
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enddo
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enddo
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!$OMP DO
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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 > 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 > 2) cycle
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call i_H_j(det1, det2, N_int, h12)
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if (h12 == 0.d0) cycle
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do m=1,nb
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tmp3(m,j,l) = tmp3(m,j,l) + h12 * tmp1(m,i) * tmp1(m,k)
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enddo
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do n=1,n_selected
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c_tmp = h12 * Vref(j,n)
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if (c_tmp == 0.d0) cycle
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do m=1,n_selected
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H0(k,l,m,n) = H0(k,l,m,n) + c_tmp * tmp1(m,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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enddo
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enddo
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!$OMP END DO
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!$OMP DO
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do m=1,nb
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do l=1,nb
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do j=1,nb
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tmp1(j,l) = tmp3(m,j,l)
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enddo
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enddo
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call DGEMM('N','N',nb,nb,nb,1.d0, &
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tmp1, size(tmp1,1), &
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Vref, size(Vref,1), &
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0.d0, tmp0, size(tmp0,1))
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do n=1,nb
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H_diag(m,n) = 0.d0
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do j=1,nb
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H_diag(m,n) = H_diag(m,n) + tmp0(j,n) * Vref(j,n)
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enddo
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enddo
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enddo
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!$OMP END DO
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deallocate(tmp1, tmp0)
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!$OMP END PARALLEL
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call wall_time(t1)
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allocate( H1(nb,n_selected,n_selected,na) )
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call DGEMM('T','N', nb * n_selected * n_selected, na, na, &
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1.d0, H0, size(H0,1), Uref, size(Uref,1), 0.d0, H1, size(H1,1)*size(H1,2)*size(H1,3))
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deallocate( H0 )
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! (l,p,q,r) -> (p,q,r,s)
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call DGEMM('T','N', n_selected * n_selected * na, nb, nb, &
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1.d0, H1, size(H1,1), Vref, size(Vref,1), 0.d0, H, size(H,1)*size(H,2)*size(H,3))
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! do j=1,n_selected
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! do i=1,n_selected
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! print *, H_diag(i,j), H(i,j,i,j)
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! enddo
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! enddo
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deallocate(H1)
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call wall_time(t2)
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! print *, 't=', t1-t0, t2-t1
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double precision :: t0, t1, t2
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! stop
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end
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