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Added svdwf module
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@ -96,7 +96,7 @@ subroutine get_fock_matrix_alpha(det,F)
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integer :: i,j,k
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F(:,:) = fock_op_cshell_ref_bitmask(:,:)
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F(:,:) = fock_operator_closed_shell_ref_bitmask(:,:)
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end
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@ -112,7 +112,7 @@ subroutine get_fock_matrix_beta(det,F)
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integer :: i,j,k
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F(:,:) = fock_op_cshell_ref_bitmask(:,:)
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F(:,:) = fock_operator_closed_shell_ref_bitmask(:,:)
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end
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59
devel/svdwf/.gitignore
vendored
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59
devel/svdwf/.gitignore
vendored
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@ -0,0 +1,59 @@
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IRPF90_temp/
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IRPF90_man/
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build.ninja
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irpf90.make
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ezfio_interface.irp.f
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irpf90_entities
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tags
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Makefile
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ao_basis
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ao_one_e_ints
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ao_two_e_erf_ints
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ao_two_e_ints
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aux_quantities
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becke_numerical_grid
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bitmask
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cis
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cisd
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cipsi
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davidson
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davidson_dressed
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davidson_undressed
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density_for_dft
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determinants
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dft_keywords
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dft_utils_in_r
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dft_utils_one_e
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dft_utils_two_body
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dressing
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dummy
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electrons
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ezfio_files
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fci
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generators_cas
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generators_full
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hartree_fock
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iterations
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kohn_sham
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kohn_sham_rs
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mo_basis
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mo_guess
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mo_one_e_ints
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mo_two_e_erf_ints
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mo_two_e_ints
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mpi
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mrpt_utils
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nuclei
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perturbation
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pseudo
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psiref_cas
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psiref_utils
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scf_utils
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selectors_cassd
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selectors_full
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selectors_utils
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single_ref_method
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slave
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tools
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utils
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zmq
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1
devel/svdwf/NEED
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1
devel/svdwf/NEED
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@ -0,0 +1 @@
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determinants
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4
devel/svdwf/README.rst
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4
devel/svdwf/README.rst
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@ -0,0 +1,4 @@
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=====
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svdwf
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=====
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101
devel/svdwf/random_svd.irp.f
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101
devel/svdwf/random_svd.irp.f
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@ -0,0 +1,101 @@
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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(:,:)
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double precision :: r1,r2
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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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do l=1,r
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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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call random_number(r1)
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call random_number(r2)
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r1 = dsqrt(-2.d0*dlog(r1))
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r2 = dtwo_pi*r2
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Z(i,l) = Z(i,l) + psi_bilinear_matrix_values(k,1) * r1*dcos(r2)
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enddo
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enddo
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! Power iterations
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allocate(P(n,r))
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do iter=1,20
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! P(n,r) = At(n,m).Z(m,r)
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P(:,:) = 0.d0
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do l=1,r
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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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Z(:,:) = 0.d0
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do l=1,r
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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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! 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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Yt(:,:) = 0.d0
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do l=1,r
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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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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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47
devel/svdwf/svdwf.irp.f
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47
devel/svdwf/svdwf.irp.f
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@ -0,0 +1,47 @@
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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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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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A = 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(i,j) = psi_bilinear_matrix_values(k,1)
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enddo
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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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6,1000)
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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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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,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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