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755 lines
21 KiB
Fortran
755 lines
21 KiB
Fortran
program buildpsi_diagSVDit_Anthony_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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double precision :: h12
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integer :: i, j, k, l, na, nb
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double precision :: 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, 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, allocatable :: H_diag(:,:), Hkl(:,:), H0(:,:), H(:,:,:,:)
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double precision, allocatable :: psi_postsvd(:,:), coeff_psi_perturb(:)
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integer :: n_TSVD, it_svd, it_svd_max
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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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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( Dref(min(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_TSVD = 100
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!call write_int(6,n_TSVD, '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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print *, ci_energy(1)
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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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it_svd = it_svd + 1
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! Truncated rank
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n_TSVD = min(n_det_alpha_unique,n_det_beta_unique)
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do i = min(n_det_alpha_unique,n_det_beta_unique), 10, -1
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if( dabs(Dref(i)) .lt. 1d-2 ) then
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n_TSVD = n_TSVD - 1
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else
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exit
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endif
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enddo
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!do i = 1, min(n_det_alpha_unique,n_det_beta_unique)
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! print *, i, Dref(i)
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!enddo
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call write_int(6,n_TSVD, 'Rank of psi')
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n_TSVD = min(n_TSVD,100)
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call write_int(6,n_TSVD, 'Rank of psi')
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allocate(H(n_TSVD,n_TSVD,n_det_alpha_unique,n_det_beta_unique))
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double precision :: norm
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norm = 0.d0
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do j = 1, n_TSVD
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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_modif(Uref, Vref, H, H_diag, n_TSVD)
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call const_H_uv(Uref, Vref, H, H_diag, n_TSVD)
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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_TSVD
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do i = 1, n_TSVD
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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_TSVD,n_TSVD,n_TSVD,n_TSVD) )
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do l=1,n_TSVD
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do k=1,n_TSVD
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do j=1,n_TSVD
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do i=1,n_TSVD
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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_TSVD**2),eigvec0(n_TSVD,n_TSVD,n_TSVD**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_TSVD**2, n_TSVD**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_TSVD, eigvec0(1,1,1), size(eigvec0,1), Uref, Vref, Dref)
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deallocate(eigvec0)
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print *, ' --- Compute H --- '
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!call const_H_uv_modif(Uref, Vref, H, H_diag, n_TSVD)
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call const_H_uv(Uref, Vref, H, H_diag, n_TSVD)
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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_TSVD
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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_TSVD
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! psi_postsvd(i,i) = Dref(i)
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!enddo
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double precision :: lambda
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lambda = 1.d0
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Ept2 = 0.d0
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do j=1,n_TSVD
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do i=n_TSVD+1,n_det_alpha_unique
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ctmp = 0.d0
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do k=1,n_TSVD
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ctmp = ctmp + H(k,k,i,j) * Dref(k)
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enddo
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psi_postsvd(i,j) = lambda * 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_TSVD+1,n_det_beta_unique
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do i=1,n_TSVD
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ctmp = 0.d0
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do k=1,n_TSVD
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ctmp = ctmp + H(k,k,i,j) * Dref(k)
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enddo
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psi_postsvd(i,j) = lambda * 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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norm = 0.d0
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do l = 1, n_det_beta_unique
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do k = 1, n_det_alpha_unique
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norm = norm + psi_postsvd(k,l)**2
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enddo
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enddo
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norm = dsqrt(norm)
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print *, norm
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if( norm .gt. 0.01d0 ) then
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psi_postsvd = 0.01d0 * psi_postsvd / norm
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endif
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do i=1,n_TSVD
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psi_postsvd(i,i) = Dref(i)
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enddo
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norm = 0.d0
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do l = 1, n_det_beta_unique
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do k = 1, n_det_alpha_unique
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norm = norm + psi_postsvd(k,l)**2
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enddo
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enddo
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psi_postsvd = psi_postsvd / dsqrt(norm)
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tol_energy = dabs(E_prev - E0)
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print '(I5, 2X, I5, 3(3X, F20.10))', it_svd, n_TSVD, E0, E0 + Ept2, tol_energy
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write(114,'(I5, 2X, I5, 3(3X, F20.10))') it_svd,n_TSVD, E0, E0 + Ept2, tol_energy
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E_prev = E0
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E0 = 0.d0
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do j = 1, n_TSVD
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do i = 1, n_TSVD
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do l = 1, n_det_beta_unique
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do k = 1, n_det_alpha_unique
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E0 = E0 + psi_postsvd(i,j) * H(i,j,k,l) * psi_postsvd(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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norm = 0.d0
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do l = 1, n_det_beta_unique
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do k = 1, n_det_alpha_unique
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norm = norm + psi_postsvd(k,l)**2
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enddo
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enddo
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E0 = E0/norm + nuclear_repulsion
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print *,' E0 avant =', E0
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!print *, ' --- SVD --- '
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!call perform_newpostSVD(n_TSVD, psi_postsvd, size(psi_postsvd,1), Uref, Vref, Dref)
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call perform_newSVD(n_TSVD, psi_postsvd, size(psi_postsvd,1), Uref, Vref, Dref)
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deallocate( H )
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end do
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end
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subroutine perform_newpostSVD(n_TSVD, psi_postsvd, LDP, Uref, Vref, Dref)
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USE OMP_LIB
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integer, intent(in) :: n_TSVD, LDP
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double precision, intent(in) :: psi_postsvd(LDP,n_TSVD)
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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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double precision, intent(inout) :: Dref(min(n_det_beta_unique,n_det_alpha_unique))
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integer :: mm, nn, i, j, l, na, nb
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double precision :: err0, err_norm, err_tmp, norm_tmp
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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_TSVD) , V_svd(nn,n_TSVD) , S_mat(n_TSVD,n_TSVD) )
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U_svd(1:mm,1:n_TSVD) = Uref(1:mm,1:n_TSVD)
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V_svd(1:nn,1:n_TSVD) = Vref(1:nn,1:n_TSVD)
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S_mat(1:n_TSVD,1:n_TSVD) = psi_postsvd(1:n_TSVD,1:n_TSVD)
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! first compute S_mat x transpose(V_svd)
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allocate( SxVt(n_TSVD,nn) )
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call dgemm( 'N', 'T', n_TSVD, nn, n_TSVD, 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_TSVD, 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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allocate( U_newsvd(mm,mm), Vt_newsvd(nn,nn), D_newsvd(min(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_TSVD
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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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Dref(1:n_TSVD) = D_newsvd(1:n_TSVD)
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Uref(1:mm,1:mm) = U_newsvd(1:mm,1:mm)
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Vref(1:nn,1:nn) = V_newsvd(1:nn,1:nn)
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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 perform_newSVD(n_TSVD, psi_postsvd, LDP, Uref, Vref, Dref)
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integer, intent(in) :: n_TSVD, LDP
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double precision, intent(in) :: psi_postsvd(LDP,n_TSVD)
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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(min(n_det_beta_unique,n_det_alpha_unique))
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integer :: mm, nn, i, j, l, na, nb
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double precision :: err0, err_norm, err_tmp, norm_tmp
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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,mm) , V_svd(nn,nn) , S_mat(mm,nn) )
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U_svd(1:mm,1:mm) = Uref(1:mm,1:mm)
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V_svd(1:nn,1:nn) = Vref(1:nn,1:nn)
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norm_tmp = 0.d0
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do i = 1, nn
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do j = 1, mm
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S_mat(j,i) = psi_postsvd(j,i)
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norm_tmp += psi_postsvd(j,i) * psi_postsvd(j,i)
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enddo
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enddo
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norm_tmp = 1.d0 / dsqrt(norm_tmp)
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do i = 1, nn
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do j = 1, mm
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S_mat(j,i) = S_mat(j,i) * norm_tmp
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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(mm,nn) )
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call dgemm( 'N', 'T', mm, nn, nn, 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, mm, 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(min(mm,nn)) )
|
|
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)
|
|
deallocate(A_newsvd)
|
|
allocate( V_newsvd(nn,nn) )
|
|
do l = 1, nn
|
|
do j = 1, nn
|
|
V_newsvd(j,l) = Vt_newsvd(l,j)
|
|
enddo
|
|
enddo
|
|
deallocate(Vt_newsvd)
|
|
|
|
!do l = 1, n_TSVD
|
|
! Dref(l) = D_newsvd(l)
|
|
! Uref(1:mm,l) = U_newsvd(1:mm,l)
|
|
! Vref(1:nn,l) = V_newsvd(1:nn,l)
|
|
!enddo
|
|
|
|
!Dref(1:n_TSVD) = D_newsvd(1:n_TSVD)
|
|
Dref = D_newsvd
|
|
Uref(1:mm,1:mm) = U_newsvd(1:mm,1:mm)
|
|
Vref(1:nn,1:nn) = V_newsvd(1:nn,1:nn)
|
|
|
|
deallocate(U_newsvd)
|
|
deallocate(V_newsvd)
|
|
deallocate(D_newsvd)
|
|
|
|
return
|
|
|
|
end subroutine perform_newSVD
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|
|
|
|
|
|
|
|
|
|
|
subroutine const_H_uv(Uref, Vref, H, H_diag, n_TSVD)
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|
|
|
USE OMP_LIB
|
|
|
|
implicit none
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|
|
|
integer, intent(in) :: n_TSVD
|
|
double precision, intent(in) :: Uref(n_det_alpha_unique,n_det_alpha_unique)
|
|
double precision, intent(in) :: Vref(n_det_beta_unique ,n_det_beta_unique)
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|
double precision, intent(out) :: H(n_TSVD,n_TSVD, 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)
|
|
integer :: i, j, k, l, degree
|
|
integer :: jj0, n, m, np, mp
|
|
integer :: nn0, mm0, na, nb, mm, ind_gs
|
|
integer :: p,q,r,s
|
|
double precision :: h12, x
|
|
|
|
double precision, allocatable :: H0(:,:,:,:)
|
|
double precision, allocatable :: H1(:,:,:,:)
|
|
double precision, allocatable :: tmp3(:,:,:)
|
|
double precision, allocatable :: tmp1(:,:), tmp0(:,:)
|
|
double precision :: c_tmp
|
|
|
|
|
|
na = n_det_alpha_unique
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|
nb = n_det_beta_unique
|
|
|
|
call wall_time(t0)
|
|
tmp3 = 0.d0
|
|
|
|
allocate( H0(na,nb,n_TSVD,n_TSVD) )
|
|
allocate (tmp3(nb,nb,nb))
|
|
H0 = 0.d0
|
|
|
|
!$OMP PARALLEL DEFAULT(NONE) &
|
|
!$OMP PRIVATE(i,j,k,l,m,n,det1,det2,degree,h12,c_tmp,tmp1,tmp0)&
|
|
!$OMP SHARED(na,nb,psi_det_alpha_unique,psi_det_beta_unique,&
|
|
!$OMP N_int,tmp3,Uref,Vref,H_diag,H0,n_TSVD)
|
|
|
|
allocate(tmp1(na,na), tmp0(na,na))
|
|
|
|
do i=1,na
|
|
do m=1,na
|
|
tmp1(m,i) = Uref(i,m)
|
|
enddo
|
|
enddo
|
|
|
|
!$OMP DO
|
|
do l = 1, nb
|
|
det2(:,2) = psi_det_beta_unique(:,l)
|
|
|
|
do j = 1, nb
|
|
det1(:,2) = psi_det_beta_unique(:,j)
|
|
|
|
call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
|
|
if (degree > 2) cycle
|
|
|
|
do k = 1, na
|
|
det2(:,1) = psi_det_alpha_unique(:,k)
|
|
|
|
do i = 1, na
|
|
det1(:,1) = psi_det_alpha_unique(:,i)
|
|
|
|
call get_excitation_degree(det1,det2,degree,N_int)
|
|
if ( degree > 2) cycle
|
|
|
|
call i_H_j(det1, det2, N_int, h12)
|
|
if (h12 == 0.d0) cycle
|
|
|
|
do m=1,nb
|
|
tmp3(m,j,l) = tmp3(m,j,l) + h12 * tmp1(m,i) * tmp1(m,k)
|
|
enddo
|
|
|
|
do n=1,n_TSVD
|
|
c_tmp = h12 * Vref(j,n)
|
|
if (c_tmp == 0.d0) cycle
|
|
do m=1,n_TSVD
|
|
H0(k,l,m,n) = H0(k,l,m,n) + c_tmp * tmp1(m,i)
|
|
enddo
|
|
enddo
|
|
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
!$OMP DO
|
|
do m=1,nb
|
|
|
|
do l=1,nb
|
|
do j=1,nb
|
|
tmp1(j,l) = tmp3(m,j,l)
|
|
enddo
|
|
enddo
|
|
!print *, 'DGEMM1'
|
|
call DGEMM('N','N',nb,nb,nb,1.d0, &
|
|
tmp1, size(tmp1,1), &
|
|
Vref, size(Vref,1), &
|
|
0.d0, tmp0, size(tmp0,1))
|
|
|
|
do n=1,nb
|
|
H_diag(m,n) = 0.d0
|
|
do j=1,nb
|
|
H_diag(m,n) = H_diag(m,n) + tmp0(j,n) * Vref(j,n)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
deallocate(tmp1, tmp0)
|
|
!$OMP END PARALLEL
|
|
|
|
call wall_time(t1)
|
|
|
|
allocate( H1(nb,n_TSVD,n_TSVD,na) )
|
|
!print *, 'DGEMM2'
|
|
call DGEMM('T','N', nb * n_TSVD * n_TSVD, na, na, &
|
|
1.d0, H0, size(H0,1), Uref, size(Uref,1), 0.d0, H1, size(H1,1)*size(H1,2)*size(H1,3))
|
|
deallocate( H0 )
|
|
|
|
! (l,p,q,r) -> (p,q,r,s)
|
|
!print *, 'DGEMM3'
|
|
call DGEMM('T','N', n_TSVD * n_TSVD * na, nb, nb, &
|
|
1.d0, H1, size(H1,1), Vref, size(Vref,1), 0.d0, H, size(H,1)*size(H,2)*size(H,3))
|
|
|
|
! do j=1,n_TSVD
|
|
! do i=1,n_TSVD
|
|
! print *, H_diag(i,j), H(i,j,i,j)
|
|
! enddo
|
|
! enddo
|
|
deallocate(H1)
|
|
|
|
call wall_time(t2)
|
|
print *, 't=', t1-t0, t2-t1
|
|
double precision :: t0, t1, t2
|
|
! stop
|
|
end subroutine const_H_uv
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
subroutine const_H_uv_modif(Uref, Vref, H, H_diag, n_TSVD)
|
|
|
|
USE OMP_LIB
|
|
|
|
implicit none
|
|
|
|
integer, intent(in) :: n_TSVD
|
|
double precision, intent(in) :: Uref(n_det_alpha_unique,n_det_alpha_unique)
|
|
double precision, intent(in) :: Vref(n_det_beta_unique ,n_det_beta_unique)
|
|
double precision, intent(out) :: H(n_TSVD,n_TSVD, n_det_alpha_unique, n_det_beta_unique)
|
|
double precision, intent(out) :: H_diag(n_det_alpha_unique,n_det_beta_unique)
|
|
|
|
integer(bit_kind) :: det1(N_int,2), det2(N_int,2)
|
|
integer :: i, j, k, l, degree, n, m, na, nb
|
|
double precision :: h12
|
|
|
|
double precision, allocatable :: H0(:,:,:,:)
|
|
double precision, allocatable :: H1(:,:,:,:)
|
|
double precision, allocatable :: tmp3(:,:,:)
|
|
double precision, allocatable :: tmp1(:,:), tmp0(:,:), tmp4(:,:)
|
|
double precision :: c_tmp
|
|
|
|
|
|
na = n_det_alpha_unique
|
|
nb = n_det_beta_unique
|
|
|
|
call wall_time(t0)
|
|
|
|
allocate( H0(na,nb,n_TSVD,n_TSVD) )
|
|
allocate( tmp3(na,nb,nb) )
|
|
H0 = 0.d0
|
|
tmp3 = 0.d0
|
|
|
|
!$OMP PARALLEL DEFAULT(NONE) &
|
|
!$OMP PRIVATE(i,j,k,l,m,n,det1,det2,degree,h12,c_tmp,tmp1,tmp0,tmp4)&
|
|
!$OMP SHARED(na,nb,psi_det_alpha_unique,psi_det_beta_unique,&
|
|
!$OMP N_int,tmp3,Uref,Vref,H_diag,H0,n_TSVD)
|
|
|
|
allocate(tmp1(na,na), tmp0(nb,nb), tmp4(nb,nb))
|
|
|
|
do i=1,na
|
|
do m=1,na
|
|
tmp1(m,i) = Uref(i,m)
|
|
enddo
|
|
enddo
|
|
|
|
!$OMP DO
|
|
do l = 1, nb
|
|
det2(:,2) = psi_det_beta_unique(:,l)
|
|
|
|
do j = 1, nb
|
|
det1(:,2) = psi_det_beta_unique(:,j)
|
|
|
|
call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
|
|
if (degree > 2) cycle
|
|
|
|
do k = 1, na
|
|
det2(:,1) = psi_det_alpha_unique(:,k)
|
|
|
|
do i = 1, na
|
|
det1(:,1) = psi_det_alpha_unique(:,i)
|
|
|
|
call get_excitation_degree(det1,det2,degree,N_int)
|
|
if ( degree > 2) cycle
|
|
|
|
call i_H_j(det1, det2, N_int, h12)
|
|
if (h12 == 0.d0) cycle
|
|
|
|
do m=1,na
|
|
tmp3(m,j,l) = tmp3(m,j,l) + h12 * tmp1(m,i) * tmp1(m,k)
|
|
enddo
|
|
|
|
do n=1,n_TSVD
|
|
c_tmp = h12 * Vref(j,n)
|
|
if (c_tmp == 0.d0) cycle
|
|
do m=1,n_TSVD
|
|
H0(k,l,m,n) = H0(k,l,m,n) + c_tmp * tmp1(m,i)
|
|
enddo
|
|
enddo
|
|
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
!$OMP DO
|
|
do m=1,na
|
|
|
|
do l=1,nb
|
|
do j=1,nb
|
|
tmp4(j,l) = tmp3(m,j,l)
|
|
enddo
|
|
enddo
|
|
|
|
call DGEMM('N','N',nb,nb,nb,1.d0, &
|
|
tmp4, size(tmp4,1), &
|
|
Vref, size(Vref,1), &
|
|
0.d0, tmp0, size(tmp0,1))
|
|
|
|
do n=1,nb
|
|
H_diag(m,n) = 0.d0
|
|
do j=1,nb
|
|
H_diag(m,n) = H_diag(m,n) + tmp0(j,n) * Vref(j,n)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
deallocate(tmp1, tmp0)
|
|
deallocate(tmp4)
|
|
!$OMP END PARALLEL
|
|
|
|
deallocate(tmp3)
|
|
|
|
call wall_time(t1)
|
|
|
|
allocate( H1(nb,n_TSVD,n_TSVD,na) )
|
|
call DGEMM('T','N', nb * n_TSVD * n_TSVD, na, na, &
|
|
1.d0, H0, size(H0,1), Uref, size(Uref,1), 0.d0, H1, size(H1,1)*size(H1,2)*size(H1,3))
|
|
deallocate( H0 )
|
|
|
|
! (l,p,q,r) -> (p,q,r,s)
|
|
call DGEMM('T','N', n_TSVD * n_TSVD * na, nb, nb, &
|
|
1.d0, H1, size(H1,1), Vref, size(Vref,1), 0.d0, H, size(H,1)*size(H,2)*size(H,3))
|
|
|
|
! do j=1,n_TSVD
|
|
! do i=1,n_TSVD
|
|
! print *, H_diag(i,j), H(i,j,i,j)
|
|
! enddo
|
|
! enddo
|
|
deallocate(H1)
|
|
|
|
call wall_time(t2)
|
|
print *, 't=', t1-t0, t2-t1
|
|
double precision :: t0, t1, t2
|
|
! stop
|
|
end subroutine const_H_uv_modif
|
|
|
|
|