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121 lines
2.9 KiB
Fortran
121 lines
2.9 KiB
Fortran
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program invFSVD_spindet
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BEGIN_DOC
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! build CI matrix from SVD vectors
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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
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integer :: i, j, k, l
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double precision :: tmp1, eps_det
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double precision, allocatable :: U_SVD(:,:), D_SVD(:), V_SVD(:,:), A_SVD(:,:), US(:,:)
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double precision, allocatable :: newpsi_rows(:), newpsi_columns(:), newpsi_values(:)
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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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call ezfio_get_spindeterminants_n_svd_coefs(low_rank)
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print *, ' SVD rank:', low_rank
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allocate( U_SVD(mm,low_rank), D_SVD(low_rank), V_SVD(nn,low_rank) )
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call ezfio_get_spindeterminants_psi_svd_alpha(U_SVD)
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call ezfio_get_spindeterminants_psi_svd_beta (V_SVD)
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call ezfio_get_spindeterminants_psi_svd_coefs(D_SVD)
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print *, ' read EZFIO SVD vectors OK'
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! US = U x S :
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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_SVD(i,l) * D_SVD(l)
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enddo
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enddo
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print *, ' U x D: ok'
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deallocate( U_SVD , D_SVD )
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! A_TSVD = US x V.T
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allocate( A_SVD(mm,nn) )
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A_SVD(:,:) = 0.d0
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call dgemm( 'N', 'T', mm, nn, low_rank, 1.d0 &
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, US , size(US ,1) &
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, V_SVD , size(V_SVD,1) &
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, 0.d0, A_SVD, size(A_SVD,1) )
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print *, ' U x D x Vt: ok'
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deallocatE(US)
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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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print *, 'EZFIO set n_det_alpha and n_det_beta'
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! ---------------
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eps_det = 1d-15
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print *, ' det coeff thresh for consideration =', eps_det
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! ---------------
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k = 0
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do j = 1, nn
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do i = 1, mm
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tmp1 = A_SVD(i,j)
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if( dabs(tmp1) .lt. (eps_det) ) cycle
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k = k + 1
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enddo
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enddo
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print *, ' non zero elements = ', k
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allocate( newpsi_rows(k), newpsi_columns(k), newpsi_values(k) )
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k = 0
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do j = 1, nn
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do i = 1, mm
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tmp1 = A_SVD(i,j)
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if( dabs(tmp1) .lt. (eps_det) ) cycle
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k = k + 1
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newpsi_rows (k) = i
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newpsi_columns(k) = j
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newpsi_values (k) = tmp1
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enddo
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enddo
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call ezfio_set_spindeterminants_n_det(N_det)
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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_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
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deallocate( A_SVD )
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deallocate( newpsi_rows, newpsi_columns, newpsi_values )
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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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