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https://gitlab.com/scemama/qp_plugins_scemama.git
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151 lines
4.0 KiB
Fortran
151 lines
4.0 KiB
Fortran
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program saveSVD_asEZ
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BEGIN_DOC
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! save SVD manually
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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 :: mm, nn, i_state, low_rank, lrank_min, lrank_max
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integer :: i, j, k, l
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double precision :: norm_psi, err_verif, err_tmp
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double precision, allocatable :: U_FSVD(:,:), D_FSVD(:), Vt_FSVD(:,:), A_FSVD(:,:)
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double precision, allocatable :: Uezfio(:,:,:), Dezfio(:,:), Vezfio(:,:,:)
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double precision, allocatable :: US(:,:), A_TSVD(:,:)
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double precision :: t0, t1, t2
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call CPU_TIME(t0)
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i_state = 1
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mm = n_det_alpha_unique
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nn = n_det_beta_unique
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print *, ' matrix dimensions:', mm,'x',nn
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print *, ' N det:', N_det
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allocate( A_FSVD(mm,nn), U_FSVD(mm,mm), D_FSVD(min(mm,nn)), Vt_FSVD(nn,nn) )
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norm_psi = 0.d0
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A_FSVD(:,:) = 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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A_FSVD(i,j) = psi_bilinear_matrix_values(k,i_state)
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norm_psi += psi_bilinear_matrix_values(k,i_state) * psi_bilinear_matrix_values(k,i_state)
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enddo
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call svd_s( A_FSVD, size(A_FSVD,1), U_FSVD, size(U_FSVD,1), D_FSVD, Vt_FSVD, size(Vt_FSVD,1), mm, nn)
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print *, ' --- Full SVD: ok --- '
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call CPU_TIME(t1)
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print *, (t1-t0)/60.d0, 'min'
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! ------------------------------------------
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!low_rank = 24
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low_rank = min(mm,nn)
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! US = U x SV :
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allocate( US(mm,low_rank) )
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US(:,:) = 0.d0
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do i = 1, mm
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do l = 1, low_rank
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US(i,l) = U_FSVD(i,l) * D_FSVD(l)
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enddo
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enddo
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! A_TSVD = US x Vt_FSVD
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allocate( A_TSVD(mm,nn) )
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A_TSVD(:,:) = 0.d0
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call dgemm( 'N', 'N', mm, nn, low_rank, 1.d0 &
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, US , size(US ,1) &
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, Vt_FSVD, size(Vt_FSVD,1) &
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, 0.d0, A_TSVD, size(A_TSVD,1) )
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deallocatE(US)
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! |A_FSVD-A_TSVD|
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err_verif = 0.d0
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do j = 1, nn
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do i = 1, mm
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err_tmp = A_FSVD(i,j) - A_TSVD(i,j)
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err_verif = err_verif + err_tmp * err_tmp
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enddo
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enddo
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print*, ' rank = ', low_rank
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print*, ' err verif (%) = ', 100.d0 * dsqrt(err_verif/norm_psi)
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deallocate( A_FSVD , A_TSVD )
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! ------------------------------------------------------------------------------------------------
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! set to EZFIO for a fixed low rank
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allocate( Uezfio(mm,low_rank,1), Dezfio(low_rank,1), Vezfio(nn,low_rank,1))
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do l = 1, low_rank
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Dezfio(l,1) = D_FSVD(l)
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do j = 1, mm
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Uezfio(j,l,1) = U_FSVD(j,l)
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enddo
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do j = 1, nn
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Vezfio(j,l,1) = Vt_FSVD(l,j)
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enddo
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enddo
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deallocate( U_FSVD, D_FSVD, Vt_FSVD )
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!call ezfio_set_spindeterminants_n_det(N_det)
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!call ezfio_set_spindeterminants_n_states(N_states)
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!call ezfio_set_spindeterminants_n_det_alpha(n_det_alpha_unique)
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!call ezfio_set_spindeterminants_n_det_beta(n_det_beta_unique)
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!call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
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!call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
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!call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
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call ezfio_set_spindeterminants_n_svd_coefs(low_rank)
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call ezfio_set_spindeterminants_psi_svd_coefs(Dezfio)
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deallocate( Dezfio)
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! does not work for big matrices
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!call ezfio_set_spindeterminants_psi_svd_alpha(Uezfio)
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!call ezfio_set_spindeterminants_psi_svd_beta(Vezfio )
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open(unit=11, file="u_svd.txt", action='write')
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do l = 1, low_rank
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do i = 1, mm
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write(11,*) Uezfio(i,l,1)
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enddo
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enddo
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close(11)
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deallocate( Uezfio )
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open(unit=11, file="v_svd.txt", action='write')
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do l = 1, low_rank
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do i = 1, nn
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write(11,*) Vezfio(i,l,1)
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enddo
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enddo
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close(11)
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deallocate( Vezfio )
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! ------------------------------------------------------------------------------------------------
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call CPU_TIME(t2)
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print *, ''
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print *, ' end after'
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print *, (t2-t0)/60.d0, 'min'
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end
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