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https://gitlab.com/scemama/qp_plugins_scemama.git
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117 lines
2.7 KiB
Fortran
117 lines
2.7 KiB
Fortran
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program TSVD_err
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BEGIN_DOC
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! study precision variation with truncated SVD
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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 :: US(:,:), A_TSVD(:,:)
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double precision :: tmp_acc
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double precision, allocatable :: D2_FSVD(:)
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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 after --- '
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call CPU_TIME(t1)
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print *, (t1-t0)/60.d0, 'min'
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! ! US = U x SV :
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! allocate( US(mm,min(mm,nn)) )
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! US(:,:) = 0.d0
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! do i = 1, mm
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! do l = 1, min(mm,nn)
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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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!
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! allocate( A_TSVD(mm,nn) )
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! A_TSVD(:,:) = 0.d0
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! lrank_min = 1
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! lrank_max = min(mm,nn)
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! do low_rank = lrank_min, lrank_max, 1
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!
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! ! A_TSVD = US x Vt_FSVD
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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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! ! |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*, low_rank, 100.d0 * dsqrt(err_verif/norm_psi)
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! enddo
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! deallocate( A_TSVD , US )
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deallocate( A_FSVD, U_FSVD, Vt_FSVD )
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allocate( D2_FSVD(min(mm,nn)) )
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do i = 1, min(mm,nn)
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tmp_acc = 0.d0
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do j = 1, i
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tmp_acc = tmp_acc + D_FSVD(j) * D_FSVD(j)
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enddo
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D2_FSVD(i) = tmp_acc
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enddo
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open(unit=11, file='d_svd.txt',action='write')
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do i = 1, min(mm,nn)
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write(11, *) D_FSVD(i), D2_FSVD(i), 1.d0-D2_FSVD(i)
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enddo
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close(11)
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deallocate( D2_FSVD )
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deallocate( D_FSVD )
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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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