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69 lines
1.7 KiB
Fortran
69 lines
1.7 KiB
Fortran
program svdwf
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implicit none
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BEGIN_DOC
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! TODO : Make the SVD of the alpha-beta wave function and print singular values.
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END_DOC
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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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double precision, allocatable :: U(:,:), Vt(:,:), D(:), A(:,:)
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integer :: i, j, k, p, q
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double precision :: entropy
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allocate( A (n_det_alpha_unique, n_det_beta_unique), &
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U (n_det_alpha_unique, n_det_alpha_unique), &
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Vt(n_det_beta_unique, n_det_beta_unique), &
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D(max(n_det_beta_unique,n_det_alpha_unique)) )
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do j=1,n_det_beta_unique
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do i=1,n_det_alpha_unique
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A(i,j) = 0.D0
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enddo
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enddo
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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(i,j) = psi_bilinear_matrix_values(k,1)
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enddo
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if (N_det == 1) then
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D(1) = 1.d0
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U(1,1) = 1.d0
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Vt(1,1) = 1.d0
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else
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call randomized_svd(A, size(A,1), &
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U, size(U,1), D, Vt, size(Vt,1), n_det_alpha_unique, n_det_beta_unique, &
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6,min(n_det_beta_unique,1000))
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endif
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entropy = 0.d0
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do i=1,n_det_beta_unique
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print *, i, real(D(i)), real(D(i)**2), real(sum(D(1:i)**2))
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entropy -= D(i) * dlog(D(i))
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if (D(i) < 1.d-15) then
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k = i
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exit
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endif
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enddo
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print *, 'threshold: ', 2.858 * D(k/2)
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print *, 'Entropy : ', entropy
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call ezfio_set_spindeterminants_psi_svd_alpha(U)
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call ezfio_set_spindeterminants_psi_svd_beta (Vt)
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call ezfio_set_spindeterminants_psi_svd_coefs(D)
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! do i=1,n_det_alpha_unique
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! print '(I6,4(X,F12.8))', i, U(i,1:4)
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! enddo
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! print *, ''
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! do i=1,n_det_beta_unique
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! print '(I6,4(X,F12.8))', i, Vt(1:4,i)
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! enddo
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end
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