program svdwf implicit none BEGIN_DOC ! Make the SVD of the alpha-beta wave function and print singular values. END_DOC read_wf = .True. TOUCH read_wf call run() end subroutine run implicit none include 'constants.include.F' double precision, allocatable :: U(:,:), V(:,:), D(:), A(:,:) integer :: i, j, k, l, q, r, m, n, iter double precision,allocatable :: Z(:,:), P(:,:), Yt(:,:), UYt(:,:) double precision :: r1,r2 m = n_det_alpha_unique n = n_det_beta_unique r = min(1000,n) allocate(Z(m,r)) ! Z(m,r) = A(m,n).P(n,r) Z(:,:) = 0.d0 do l=1,r do k=1,N_det i = psi_bilinear_matrix_rows(k) j = psi_bilinear_matrix_columns(k) call random_number(r1) call random_number(r2) r1 = dsqrt(-2.d0*dlog(r1)) r2 = dtwo_pi*r2 Z(i,l) = Z(i,l) + psi_bilinear_matrix_values(k,1) * r1*dcos(r2) enddo enddo ! Power iterations allocate(P(n,r)) do iter=1,20 ! P(n,r) = At(n,m).Z(m,r) P(:,:) = 0.d0 do l=1,r do k=1,N_det i = psi_bilinear_matrix_rows(k) j = psi_bilinear_matrix_columns(k) P(j,l) = P(j,l) + psi_bilinear_matrix_values(k,1) * Z(i,l) enddo enddo Z(:,:) = 0.d0 do l=1,r do k=1,N_det i = psi_bilinear_matrix_rows(k) j = psi_bilinear_matrix_columns(k) Z(i,l) = Z(i,l) + psi_bilinear_matrix_values(k,1) * P(j,l) enddo enddo ! Compute QR call ortho_qr(Z,size(Z,1),m,r) enddo ! Y(r,n) = Zt(r,m).A(m,n) allocate(Yt(n,r)) Yt(:,:) = 0.d0 do l=1,r do k=1,N_det i = psi_bilinear_matrix_rows(k) j = psi_bilinear_matrix_columns(k) Yt(j,l) = Yt(j,l) + Z(i,l) * psi_bilinear_matrix_values(k,1) enddo enddo allocate(D(r),V(n,r), UYt(r,r)) call svd(Yt,size(Yt,1),V,size(V,1),D,UYt,size(UYt,1),n,r) deallocate(Yt) ! U(m,r) = Z(m,r).UY(r,r) allocate(U(m,r)) call dgemm('N','T',m,r,r,1.d0,Z,size(Z,1),UYt,size(UYt,1),0.d0,U,size(U,1)) deallocate(UYt,Z) do i=1,r print *, i, real(D(i)), real(D(i)**2), real(sum(D(1:i)**2)) if (D(i) < 1.d-15) then k = i exit endif enddo print *, 'threshold: ', 2.858 * D(k/2) do i=1,m print '(I6,4(X,F12.8))', i, U(i,1:4) enddo print *, '' do i=1,n print '(I6,4(X,F12.8))', i, V(i,1:4) enddo deallocate(U,D,V) end