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https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-12-23 12:54:35 +01:00
306 lines
9.1 KiB
FortranFixed
306 lines
9.1 KiB
FortranFixed
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program delta_4bTSVD_v0
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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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integer :: n_TSVD, La, lla, Lb, llb
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integer :: n_tmp
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double precision, allocatable :: U(:,:), V(:,:)
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double precision, allocatable :: delta0_det(:), delta1_det(:)
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double precision, allocatable :: delta_O(:,:), delta_D(:), delta_A(:,:), delta_B(:,:)
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double precision, allocatable :: delta_tmp(:)
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double precision :: t1, t2
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na = n_det_alpha_unique
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nb = n_det_beta_unique
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call ezfio_get_spindeterminants_n_svd_coefs(nsvd)
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allocate( u(na,nsvd) , v(nb,nsvd) )
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print *, ' start read SVD vectors'
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call wall_time(t1)
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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 wall_time(t2)
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print *, ' end read SVD vectors after (min)', (t2-t1)/60.d0
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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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! ---------------------------------------------
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! ---------------------------------------------
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! parameters
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!
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!n_TSVD = 100
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read *, n_TSVD
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!La = nsvd
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!lla = 3
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read *, La
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read *, lla
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!Lb = nsvd
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!llb = 3
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read *, Lb
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read *, llb
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print *, " --- delta_4bTSVD_v0 ---"
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print *, " n_TSVD =", n_TSVD
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print *, " La =", La
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print *, " lla =", lla
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print *, " Lb =", Lb
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print *, " llb =", llb
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print *, " tot =", (La-n_TSVD)*lla + &
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(Lb-n_TSVD)*llb + &
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n_TSVD * n_TSVD + &
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nsvd - n_TSVD
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!
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! ---------------------------------------------
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! ---------------------------------------------
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! ---------------------------------------------
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n_tmp = n_TSVD + 1
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allocate( delta_O(1:n_TSVD,1:n_TSVD) )
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allocate( delta_A(n_tmp:La,1:lla) )
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allocate( delta_B(1:llb,n_tmp:Lb) )
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allocate( delta_D(n_tmp:nsvd) )
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call obtenir_deltaSVD_4b( nsvd, n_TSVD, La, lla, Lb, llb, U, V, delta0_det &
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, delta_O, delta_A, delta_B, delta_D )
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deallocate( delta0_det )
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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_TSVD, n_tmp, La, lla, Lb, llb, N_det, U, V &
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!$OMP , delta1_det, delta_O, delta_D, delta_A, delta_B &
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!$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, n_TSVD
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delta_tmp(ii) = delta_tmp(ii) + U(ii_i,l) * V(ii_j,l) * delta_D(l)
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do k = 1, n_TSVD
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delta_tmp(ii) = delta_tmp(ii) + U(ii_i,k) * V(ii_j,l) * delta_O(k,l)
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enddo
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enddo
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do l = 1, lla
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do k = n_tmp, La
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delta_tmp(ii) = delta_tmp(ii) + U(ii_i,k) * V(ii_j,l) * delta_A(k,l)
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enddo
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enddo
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do l = n_tmp, Lb
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do k = 1, llb
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delta_tmp(ii) = delta_tmp(ii) + U(ii_i,k) * V(ii_j,l) * delta_B(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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deallocate( U , V )
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deallocate( delta_O, delta_A, delta_B, delta_D )
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call ezfio_set_dmc_dress_dmc_delta_h(delta1_det)
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deallocate( 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_4b( nsvd, n_TSVD, La, lla, Lb, llb, U, V, delta0_det &
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, delta_O, delta_A, delta_B, delta_D )
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implicit none
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integer, intent(in) :: nsvd, n_TSVD, La, lla, Lb, llb
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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) :: delta_O(1:n_TSVD,1:n_TSVD)
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double precision, intent(out) :: delta_A(n_TSVD+1:La,1:lla)
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double precision, intent(out) :: delta_B(1:llb,n_TSVD+1:Lb)
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double precision, intent(out) :: delta_D(n_TSVD+1:nsvd)
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integer :: n_tmp
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integer :: k, l, ii, ii_i, ii_j
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double precision, allocatable :: delta_tmp(:,:), delta1d_tmp(:)
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n_tmp = n_TSVD + 1
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! --------------------------------------------------------------------------------
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!
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delta_O(1:n_TSVD,1:n_TSVD) = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(n_TSVD, N_det, U, V, delta0_det, delta_O &
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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(1:n_TSVD,1:n_TSVD) )
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delta_tmp(1:n_TSVD,1:n_TSVD) = 0.d0
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!$OMP DO
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do l = 1, n_TSVD
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do k = 1, n_TSVD
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do ii = 1, N_det
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ii_i = psi_bilinear_matrix_rows (ii)
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ii_j = psi_bilinear_matrix_columns(ii)
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delta_tmp(k,l) = delta_tmp(k,l) + U(ii_i,k) * V(ii_j,l) * delta0_det(ii)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP CRITICAL
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do l = 1, n_TSVD
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do k = 1, n_TSVD
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delta_O(k,l) = delta_O(k,l) + delta_tmp(k,l)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(delta_tmp)
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!$OMP END PARALLEL
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!
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! --------------------------------------------------------------------------------
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! --------------------------------------------------------------------------------
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!
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delta_D(n_tmp:nsvd) = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(nsvd, n_tmp, N_det, U, V, delta0_det, delta_D &
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!$OMP , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
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!$OMP PRIVATE(l, ii, ii_i, ii_j, delta1d_tmp)
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allocate( delta1d_tmp(n_tmp:nsvd) )
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delta1d_tmp(n_tmp:nsvd) = 0.d0
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!$OMP DO
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do l = n_tmp, 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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delta1d_tmp(l) = delta1d_tmp(l) + U(ii_i,l) * V(ii_j,l) * delta0_det(ii)
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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 = n_tmp, nsvd
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delta_D(l) = delta_D(l) + delta1d_tmp(l)
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enddo
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!$OMP END CRITICAL
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deallocate(delta1d_tmp)
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!$OMP END PARALLEL
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!
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! --------------------------------------------------------------------------------
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! --------------------------------------------------------------------------------
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!
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delta_A(n_tmp:La,1:lla) = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(n_tmp, La, lla, N_det, U, V, delta0_det, delta_A &
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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_tmp:La,1:lla) )
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delta_tmp(n_tmp:La,1:lla) = 0.d0
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!$OMP DO
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do l = 1, lla
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do k = n_tmp, La
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do ii = 1, N_det
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ii_i = psi_bilinear_matrix_rows (ii)
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ii_j = psi_bilinear_matrix_columns(ii)
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delta_tmp(k,l) = delta_tmp(k,l) + U(ii_i,k) * V(ii_j,l) * delta0_det(ii)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP CRITICAL
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do l = 1, lla
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do k = n_tmp, La
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delta_A(k,l) = delta_A(k,l) + delta_tmp(k,l)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(delta_tmp)
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!$OMP END PARALLEL
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!
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! --------------------------------------------------------------------------------
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! --------------------------------------------------------------------------------
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!
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delta_B(1:llb,n_tmp:Lb) = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(n_tmp, Lb, llb, N_det, U, V, delta0_det, delta_B &
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!$OMP , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
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!$OMP PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
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allocate( delta_tmp(1:llb,n_tmp:Lb) )
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delta_tmp(1:llb,n_tmp:Lb) = 0.d0
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!$OMP DO
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do l = n_tmp, Lb
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do k = 1, llb
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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 = n_tmp, Lb
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do k = 1, llb
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delta_B(k,l) = delta_B(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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!
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! --------------------------------------------------------------------------------
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return
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end subroutine obtenir_deltaSVD_4b
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! _______________________________________________________________________________________________________
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! _______________________________________________________________________________________________________
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