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https://github.com/LCPQ/quantum_package
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Added SVD providers and routines
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@ -30,17 +30,37 @@ integer*8 function occ_pattern_search_key(det,Nint)
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end
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logical function is_in_wavefunction(key,Nint,Ndet)
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use bitmasks
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implicit none
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BEGIN_DOC
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! True if the determinant ``det`` is in the wave function
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END_DOC
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integer, intent(in) :: Nint, Ndet
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integer(bit_kind), intent(in) :: key(Nint,2)
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integer, external :: get_index_in_psi_det_sorted_bit
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!DIR$ FORCEINLINE
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is_in_wavefunction = get_index_in_psi_det_sorted_bit(key,Nint) > 0
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end
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integer function get_index_in_psi_det_sorted_bit(key,Nint)
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use bitmasks
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BEGIN_DOC
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! Returns the index of the determinant in the ``psi_det_sorted_bit`` array
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END_DOC
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implicit none
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integer, intent(in) :: Nint, Ndet
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key(Nint,2)
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integer :: i, ibegin, iend, istep, l
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integer*8 :: det_ref, det_search
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integer*8, external :: det_search_key
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logical :: is_in_wavefunction
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is_in_wavefunction = .False.
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get_index_in_psi_det_sorted_bit = 0
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ibegin = 1
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iend = N_det+1
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@ -103,7 +123,9 @@ logical function is_in_wavefunction(key,Nint,Ndet)
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endif
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enddo
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if (is_in_wavefunction) then
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get_index_in_psi_det_sorted_bit = i
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endif
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! DEBUG is_in_wf
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! if (is_in_wavefunction) then
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@ -419,6 +419,7 @@ END_PROVIDER
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END_PROVIDER
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!==============================================================================!
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! !
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! Sorting providers !
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@ -494,7 +495,6 @@ END_PROVIDER
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END_PROVIDER
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subroutine int_of_3_highest_electrons( det_in, res, Nint )
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implicit none
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use bitmasks
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@ -681,6 +681,177 @@ subroutine sort_dets_by_3_highest_electrons(det_in,coef_in,det_out,coef_out, &
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end
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!==============================================================================!
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! !
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! Alpha x Beta Matrix !
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! !
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!==============================================================================!
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BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
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use bitmasks
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implicit none
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BEGIN_DOC
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! Matrix of wf coefficients. Outer product of alpha and beta determinants
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END_DOC
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integer :: i,j,k
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integer(bit_kind) :: tmp_det(N_int,2)
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integer :: idx
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integer, external :: get_index_in_psi_det_sorted_bit
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logical, external :: is_in_wavefunction
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psi_svd_matrix = 0.d0
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do j=1,N_det_beta_unique
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do k=1,N_int
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tmp_det(k,2) = psi_det_beta_unique(k,j)
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enddo
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do i=1,N_det_alpha_unique
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do k=1,N_int
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tmp_det(k,1) = psi_det_alpha_unique(k,i)
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enddo
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idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
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if (idx > 0) then
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do k=1,N_states
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psi_svd_matrix(i,j,k) = psi_coef_sorted_bit(idx,k)
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enddo
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endif
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enddo
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enddo
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END_PROVIDER
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subroutine create_wf_of_psi_svd_matrix
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use bitmasks
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implicit none
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BEGIN_DOC
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! Matrix of wf coefficients. Outer product of alpha and beta determinants
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END_DOC
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integer :: i,j,k
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integer(bit_kind) :: tmp_det(N_int,2)
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integer :: idx
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integer, external :: get_index_in_psi_det_sorted_bit
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logical, external :: is_in_wavefunction
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double precision :: norm(N_states)
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call generate_all_alpha_beta_det_products
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norm = 0.d0
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do j=1,N_det_beta_unique
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do k=1,N_int
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tmp_det(k,2) = psi_det_beta_unique(k,j)
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enddo
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do i=1,N_det_alpha_unique
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do k=1,N_int
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tmp_det(k,1) = psi_det_alpha_unique(k,i)
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enddo
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idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
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if (idx > 0) then
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do k=1,N_states
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psi_coef_sorted_bit(idx,k) = psi_svd_matrix(i,j,k)
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norm(k) += psi_svd_matrix(i,j,k)
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enddo
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endif
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enddo
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enddo
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do k=1,N_states
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norm(k) = 1.d0/dsqrt(norm(k))
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do i=1,N_det
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psi_coef_sorted_bit(i,k) = psi_coef_sorted_bit(i,k)*norm(k)
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enddo
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enddo
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psi_det = psi_det_sorted_bit
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psi_coef = psi_coef_sorted_bit
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TOUCH psi_det psi_coef
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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norm(1) = 0.d0
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do i=1,N_det
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norm(1) += psi_average_norm_contrib_sorted(i)
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if (norm(1) >= 0.999999d0) then
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exit
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endif
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enddo
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N_det = min(i,N_det)
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SOFT_TOUCH psi_det psi_coef N_det
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end
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subroutine generate_all_alpha_beta_det_products
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implicit none
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BEGIN_DOC
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! Create a wave function from all possible alpha x beta determinants
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END_DOC
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integer :: i,j,k,l
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integer :: idx
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integer, external :: get_index_in_psi_det_sorted_bit
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integer(bit_kind), allocatable :: tmp_det(:,:,:)
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logical, external :: is_in_wavefunction
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allocate (tmp_det(N_int,2,N_det_alpha_unique))
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do j=1,N_det_beta_unique
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l = 1
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do i=1,N_det_alpha_unique
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do k=1,N_int
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tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
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tmp_det(k,2,l) = psi_det_beta_unique (k,j)
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enddo
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if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int,N_det)) then
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l = l+1
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endif
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enddo
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call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, 1)
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enddo
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deallocate (tmp_det)
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call copy_H_apply_buffer_to_wf
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SOFT_TOUCH psi_det psi_coef N_det
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end
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BEGIN_PROVIDER [ double precision, psi_svd_alpha, (N_det_alpha_unique,N_det_alpha_unique,N_states) ]
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&BEGIN_PROVIDER [ double precision, psi_svd_beta , (N_det_beta_unique,N_det_beta_unique,N_states) ]
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&BEGIN_PROVIDER [ double precision, psi_svd_coefs, (N_det_beta_unique,N_states) ]
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implicit none
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BEGIN_DOC
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! SVD wave function
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END_DOC
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integer :: lwork, info, istate
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double precision, allocatable :: work(:), tmp(:,:), copy(:,:)
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allocate (work(1),tmp(N_det_beta_unique,N_det_beta_unique), &
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copy(size(psi_svd_matrix,1),size(psi_svd_matrix,2)))
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do istate = 1,N_states
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copy(:,:) = psi_svd_matrix(:,:,istate)
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lwork=-1
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call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
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copy, size(copy,1), &
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psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
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size(psi_svd_alpha,1), &
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tmp, size(psi_svd_beta,2), &
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work, lwork, info)
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lwork = work(1)
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deallocate(work)
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allocate(work(lwork))
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call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
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copy, size(copy,1), &
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psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
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size(psi_svd_alpha,1), &
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tmp, size(psi_svd_beta,2), &
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work, lwork, info)
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deallocate(work)
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if (info /= 0) then
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print *, irp_here//': error in det SVD'
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stop 1
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endif
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integer :: i,j
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do j=1,N_det_beta_unique
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do i=1,N_det_beta_unique
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psi_svd_beta(i,j,istate) = tmp(j,i)
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enddo
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enddo
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deallocate(tmp,copy)
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enddo
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END_PROVIDER
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!==============================================================================!
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! !
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! Read/write routines !
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