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146 lines
3.8 KiB
Fortran
146 lines
3.8 KiB
Fortran
program delta_FSVD_v2
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BEGIN_DOC
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! !!!
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END_DOC
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implicit none
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read_wf = .True.
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touch read_wf
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call run()
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end
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subroutine run()
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implicit none
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integer :: ii, ii_i, ii_j, k, l
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integer :: na, nb, nsvd
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double precision, allocatable :: U(:,:), V(:,:), S(:)
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double precision, allocatable :: delta0_det(:), delta1_det(:), deltaSVD_kl(:,:)
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double precision, allocatable :: delta_tmp(:)
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na = n_det_alpha_unique
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nb = n_det_beta_unique
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! read SVD vectors
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call ezfio_get_spindeterminants_n_svd_coefs(nsvd)
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allocate( U(na,nsvd), S(nsvd), V(nb,nsvd) )
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call ezfio_get_spindeterminants_psi_svd_alpha(U)
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call ezfio_get_spindeterminants_psi_svd_beta (V)
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call ezfio_get_spindeterminants_psi_svd_coefs(S)
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allocate( delta0_det(N_det) )
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call ezfio_get_dmc_dress_dmc_delta_h(delta0_det)
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allocate( deltaSVD_kl(nsvd,nsvd) )
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deltaSVD_kl(:,:) = 0.d0
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call obtenir_deltaSVD_kl(nsvd, U, V, delta0_det, deltaSVD_kl)
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! [ delta ]_mn = \sum_{k,l} U_{m,k} delta_SVD_{k,l} V_{n,l}
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allocate( delta1_det(N_det) )
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delta1_det(1:N_det) = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(nsvd, N_det, U, V, deltaSVD_kl, delta1_det &
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!$OMP , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
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!$OMP PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
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allocate( delta_tmp(N_det) )
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delta_tmp(1:N_det) = 0.d0
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!$OMP DO
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do ii = 1, N_det
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ii_i = psi_bilinear_matrix_rows (ii)
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ii_j = psi_bilinear_matrix_columns(ii)
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do l = 1, nsvd
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do k = 1, nsvd
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delta_tmp(ii) = delta_tmp(ii) + U(ii_i,k) * V(ii_j,l) * deltaSVD_kl(k,l)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP CRITICAL
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do ii = 1, N_det
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delta1_det(ii) = delta1_det(ii) + delta_tmp(ii)
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enddo
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!$OMP END CRITICAL
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deallocate( delta_tmp )
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!$OMP END PARALLEL
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call ezfio_set_dmc_dress_dmc_delta_h(delta1_det)
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deallocate( U , S , V )
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deallocate( deltaSVD_kl )
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deallocate( delta0_det , delta1_det )
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end
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! _______________________________________________________________________________________________________
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!
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! [ delta_SVD ]_kl = < dup_SVD ddn_SVD | H_tilde - H | psi >
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! = \sum_{i,j} U_{i,k} V_{j,l} < dup_i ddn_j | H_tilde - H | psi >
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!
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subroutine obtenir_deltaSVD_kl(nsvd, U, V, delta0_det, deltaSVD_kl)
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implicit none
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integer, intent(in) :: nsvd
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double precision, intent(in) :: U(n_det_alpha_unique,nsvd), V(n_det_beta_unique,nsvd)
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double precision, intent(in) :: delta0_det(N_det)
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double precision, intent(out) :: deltaSVD_kl(nsvd,nsvd)
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integer :: k, l, ii, ii_i, ii_j
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double precision, allocatable :: delta_tmp(:,:)
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deltaSVD_kl(1:nsvd,1:nsvd) = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(nsvd, N_det, U, V, delta0_det, deltaSVD_kl &
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!$OMP , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
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!$OMP PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
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allocate( delta_tmp(nsvd,nsvd) )
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delta_tmp(1:nsvd,1:nsvd) = 0.d0
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!$OMP DO
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do l = 1, nsvd
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do k = 1, nsvd
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do ii = 1, N_det
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ii_i = psi_bilinear_matrix_rows (ii)
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ii_j = psi_bilinear_matrix_columns(ii)
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delta_tmp(k,l) = delta_tmp(k,l) + U(ii_i,k) * V(ii_j,l) * delta0_det(ii)
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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 CRITICAL
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do l = 1, nsvd
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do k = 1, nsvd
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deltaSVD_kl(k,l) = deltaSVD_kl(k,l) + delta_tmp(k,l)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(delta_tmp)
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!$OMP END PARALLEL
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return
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end subroutine obtenir_deltaSVD_kl
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! _______________________________________________________________________________________________________
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! _______________________________________________________________________________________________________
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