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https://gitlab.com/scemama/qp_plugins_scemama.git
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107 lines
2.5 KiB
Fortran
107 lines
2.5 KiB
Fortran
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program checkSVD_EZ
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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(:,:), V_FSVD(:,:), A_FSVD(:,:)
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double precision, allocatable :: U_read(:,:), D_read(:), V_read(:,:)
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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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deallocate( A_FSVD )
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allocate( V_FSVD(nn,nn) )
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do i = 1, nn
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do j = 1, nn
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V_FSVD(i,j) = Vt_FSVD(j,i)
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enddo
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enddo
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deallocate(Vt_FSVD)
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! ------------------------------------------
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allocate( U_read(mm,mm), D_read(min(mm,nn)), V_read(nn,nn) )
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call ezfio_get_spindeterminants_psi_svd_coefs(D_read)
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call ezfio_get_spindeterminants_psi_svd_alpha(U_read)
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call ezfio_get_spindeterminants_psi_svd_beta (V_read)
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err_verif = 0.d0
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do i = 1, min(mm,nn)
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err_tmp = D_FSVD(i) - D_read(i)
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err_verif += err_tmp * err_tmp
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enddo
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print *, ' error on D:', err_verif
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deallocate( D_FSVD, D_read )
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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 = U_FSVD(i,j) - U_read(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 *, ' error on U:', err_verif
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deallocate( U_FSVD, U_read )
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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 = V_FSVD(i,j) - V_read(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 *, ' error on V:', err_verif
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deallocate( V_FSVD, V_read )
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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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