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https://gitlab.com/scemama/qp_plugins_scemama.git
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115 lines
3.3 KiB
FortranFixed
115 lines
3.3 KiB
FortranFixed
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! !!!
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subroutine RSVD( i_state, low_rank, PowerIt_max, nb_oversamp, URSVD, DRSVD, VtRSVD )
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! !!!
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BEGIN_DOC
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! standard RSVD for a prefixed rank
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END_DOC
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! !!!
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implicit none
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include 'constants.include.F'
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! !!!
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integer, intent(in) :: i_state, low_rank, PowerIt_max, nb_oversamp
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double precision, intent(out) :: URSVD(n_det_alpha_unique,low_rank), DRSVD(low_rank), VtRSVD(low_rank,n_det_beta_unique)
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! !!!
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integer :: i, j, k, l, PowerIt, m, n
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double precision, allocatable :: r1(:,:), Q(:,:), P(:,:), B(:,:)
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double precision, allocatable :: UB(:,:), D(:), Vt(:,:), U(:,:)
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! !!!
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m = n_det_alpha_unique
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n = n_det_beta_unique
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! !!!
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! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !
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! !!!
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allocate( Q(m, low_rank+nb_oversamp) )
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,k,l,r1)
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allocate( r1(N_det,2) )
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!$OMP DO
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do l = 1, low_rank+nb_oversamp
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Q(:,l) = 0.d0
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call random_number(r1)
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r1(:,1) = dsqrt(-2.d0*dlog(r1(:,1)))
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r1(:,1) = r1(:,1) * dcos(dtwo_pi*r1(:,2))
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do k = 1, N_det
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i = psi_bilinear_matrix_rows(k)
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Q(i,l) = Q(i,l) + psi_bilinear_matrix_values(k,i_state) * r1(k,1)
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enddo
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enddo
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!$OMP END DO
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deallocate(r1)
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!$OMP END PARALLEL
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! !!!
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call ortho_qr(Q, size(Q,1), m, low_rank+nb_oversamp)
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! !!!
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! power scheme
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! !!!
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allocate( P(n, low_rank+nb_oversamp) )
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do PowerIt = 1, PowerIt_max
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! !!!
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l)
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!$OMP DO
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do l = 1, low_rank+nb_oversamp
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P(:,l) = 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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P(j,l) = P(j,l) + psi_bilinear_matrix_values(k,i_state) * Q(i,l)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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! !!!
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call ortho_qr(P, size(P,1), n, low_rank+nb_oversamp)
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! !!!
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l)
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!$OMP DO
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do l = 1, low_rank+nb_oversamp
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Q(:,l) = 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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Q(i,l) = Q(i,l) + psi_bilinear_matrix_values(k,i_state) * P(j,l)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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! !!!
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call ortho_qr(Q, size(Q,1), m, low_rank+nb_oversamp)
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! !!!
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enddo
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deallocate(P)
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! !!!
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allocate( B(low_rank+nb_oversamp,n) )
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l)
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!$OMP DO
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do l = 1, low_rank+nb_oversamp
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B(l,:) = 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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B(l,j) = B(l,j) + psi_bilinear_matrix_values(k,i_state) * Q(i,l)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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! !!!
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allocate( UB(low_rank+nb_oversamp,low_rank+nb_oversamp), D(low_rank+nb_oversamp), Vt(low_rank+nb_oversamp,n) )
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call svd_s( B, size(B,1), UB, size(UB,1), D, Vt, size(Vt,1), low_rank+nb_oversamp, n)
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deallocate(B)
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allocate( U(m,low_rank+nb_oversamp) )
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call dgemm('N', 'N', m, low_rank+nb_oversamp, low_rank+nb_oversamp, 1.d0, Q, size(Q,1), UB, size(UB,1), 0.d0, U, size(U,1))
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deallocate( Q,UB )
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! !!!
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do l = 1, low_rank
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DRSVD(l) = D(l)
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do i = 1, m
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URSVD(i,l) = U(i,l)
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enddo
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do i = 1, n
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VtRSVD(l,i) = Vt(l,i)
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enddo
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enddo
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! !!!
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return
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! !!!
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end
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