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124 lines
2.8 KiB
Fortran
124 lines
2.8 KiB
Fortran
program svdwf
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implicit none
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BEGIN_DOC
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! 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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include 'constants.include.F'
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double precision, allocatable :: U(:,:), V(:,:), D(:), A(:,:)
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integer :: i, j, k, l, q, r, m, n, iter
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double precision,allocatable :: Z(:,:), P(:,:), Yt(:,:), UYt(:,:), r1(:,:)
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m = n_det_alpha_unique
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n = n_det_beta_unique
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r = min(1000,n)
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allocate(Z(m,r))
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! Z(m,r) = A(m,n).P(n,r)
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Z(:,:) = 0.d0
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allocate(P(n,r))
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,r1)
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allocate(r1(N_det,2))
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!$OMP DO
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do l=1,r
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call random_number(r1)
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r1(:,1) = dsqrt(-2.d0*dlog(r1(:,1)))
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r1(:,1) = r1(:,1) * dcos(dtwo_pi*r1(:,2))
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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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Z(i,l) = Z(i,l) + psi_bilinear_matrix_values(k,1) * r1(k,1)
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enddo
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enddo
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!$OMP END DO
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deallocate(r1)
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!$OMP END PARALLEL
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! Power iterations
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do iter=1,20
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print *, 'Power iteration ', iter, '/', 20
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! P(n,r) = At(n,m).Z(m,r)
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l)
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!$OMP DO
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do l=1,r
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P(:,l) = 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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P(j,l) = P(j,l) + psi_bilinear_matrix_values(k,1) * Z(i,l)
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enddo
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enddo
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!$OMP END DO
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!$OMP BARRIER
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!$OMP DO
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do l=1,r
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Z(:,l) = 0.d0
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do k=1,N_det
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i = psi_bilinear_matrix_rows(k)
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j = psi_bilinear_matrix_columns(k)
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Z(i,l) = Z(i,l) + psi_bilinear_matrix_values(k,1) * P(j,l)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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! Compute QR
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call ortho_qr(Z,size(Z,1),m,r)
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enddo
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! Y(r,n) = Zt(r,m).A(m,n)
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allocate(Yt(n,r))
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l)
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!$OMP DO
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do l=1,r
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Yt(:,l) = 0.d0
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do k=1,N_det
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i = psi_bilinear_matrix_rows(k)
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j = psi_bilinear_matrix_columns(k)
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Yt(j,l) = Yt(j,l) + Z(i,l) * psi_bilinear_matrix_values(k,1)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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allocate(D(r),V(n,r), UYt(r,r))
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call svd(Yt,size(Yt,1),V,size(V,1),D,UYt,size(UYt,1),n,r)
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deallocate(Yt)
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! U(m,r) = Z(m,r).UY(r,r)
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allocate(U(m,r))
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call dgemm('N','T',m,r,r,1.d0,Z,size(Z,1),UYt,size(UYt,1),0.d0,U,size(U,1))
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deallocate(UYt,Z)
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do i=1,r
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print *, i, real(D(i)), real(D(i)**2), real(sum(D(1:i)**2))
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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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do i=1,m
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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
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print '(I6,4(X,F12.8))', i, V(i,1:4)
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enddo
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deallocate(U,D,V)
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end
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