mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
309 lines
8.3 KiB
Fortran
309 lines
8.3 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer(bit_kind), psi_ref_sorted_bit, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_ref_coef_sorted_bit, (psi_det_size,N_states) ]
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implicit none
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BEGIN_DOC
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! Reference determinants sorted to accelerate the search of a random determinant in the wave
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! function.
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END_DOC
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call sort_dets_by_det_search_key(N_det_ref, psi_ref, psi_ref_coef, &
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psi_ref_sorted_bit, psi_ref_coef_sorted_bit)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_ref_coef_transp, (n_states,psi_det_size) ]
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implicit none
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BEGIN_DOC
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! Transposed psi_ref_coef
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END_DOC
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integer :: i,j
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do j=1,N_det_ref
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do i=1, n_states
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psi_ref_coef_transp(i,j) = psi_ref_coef(j,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_non_ref_coef_transp, (n_states,psi_det_size) ]
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implicit none
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BEGIN_DOC
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! Transposed psi_non_ref_coef
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END_DOC
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integer :: i,j
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do j=1,N_det_non_ref
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do i=1, n_states
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psi_non_ref_coef_transp(i,j) = psi_non_ref_coef(j,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_non_ref_coef, (psi_det_size,n_states) ]
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&BEGIN_PROVIDER [ integer, idx_non_ref, (psi_det_size) ]
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&BEGIN_PROVIDER [ integer, idx_non_ref_rev, (psi_det_size) ]
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&BEGIN_PROVIDER [ integer, N_det_non_ref ]
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implicit none
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BEGIN_DOC
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! Set of determinants which are not part of the reference, defined from the application
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! of the reference bitmask on the determinants.
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! idx_non_ref gives the indice of the determinant in psi_det.
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! idx_non_ref_rev gives the reverse.
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END_DOC
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integer :: i_non_ref,j,k
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integer :: degree
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logical :: in_ref
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i_non_ref =0
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idx_non_ref_rev = 0
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do k=1,N_det
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in_ref = .False.
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do j=1,N_det_ref
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call get_excitation_degree(psi_ref(1,1,j), psi_det(1,1,k), degree, N_int)
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if (degree == 0) then
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in_ref = .True.
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exit
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endif
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enddo
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if (.not.in_ref) then
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double precision :: hij
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i_non_ref += 1
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do j=1,N_int
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psi_non_ref(j,1,i_non_ref) = psi_det(j,1,k)
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psi_non_ref(j,2,i_non_ref) = psi_det(j,2,k)
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enddo
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do j=1,N_states
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psi_non_ref_coef(i_non_ref,j) = psi_coef(k,j)
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enddo
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idx_non_ref(i_non_ref) = k
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idx_non_ref_rev(k) = i_non_ref
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endif
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enddo
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N_det_non_ref = i_non_ref
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_restart, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_non_ref_coef_restart, (psi_det_size,n_states) ]
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implicit none
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BEGIN_DOC
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! Set of determinants which are not part of the reference, defined from the application
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! of the reference bitmask on the determinants.
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! idx_non_ref gives the indice of the determinant in psi_det.
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! But this is with respect to the restart wave function.
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END_DOC
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integer :: i_non_ref,j,k
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integer :: degree
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logical :: in_ref
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integer, save :: ifirst = 0
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if(ifirst==0)then
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ifirst = 1
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i_non_ref =0
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do k=1,N_det
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in_ref = .False.
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do j=1,N_det_ref
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call get_excitation_degree(psi_ref(1,1,j), psi_det(1,1,k), degree, N_int)
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if (degree == 0) then
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in_ref = .True.
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exit
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endif
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enddo
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if (.not.in_ref) then
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double precision :: hij
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i_non_ref += 1
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do j=1,N_int
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psi_non_ref_restart(j,1,i_non_ref) = psi_det(j,1,k)
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psi_non_ref_restart(j,2,i_non_ref) = psi_det(j,2,k)
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enddo
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do j=1,N_states
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psi_non_ref_coef_restart(i_non_ref,j) = psi_coef(k,j)
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enddo
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endif
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_sorted_bit, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_non_ref_coef_sorted_bit, (psi_det_size,N_states) ]
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implicit none
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BEGIN_DOC
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! Reference determinants sorted to accelerate the search of a random determinant in the wave
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! function.
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END_DOC
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call sort_dets_by_det_search_key(N_det_ref, psi_non_ref, psi_non_ref_coef, &
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psi_non_ref_sorted_bit, psi_non_ref_coef_sorted_bit)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, H_matrix_ref, (N_det_ref,N_det_ref)]
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implicit none
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integer :: i,j
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double precision :: hij
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do i = 1, N_det_ref
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do j = 1, N_det_ref
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call i_H_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
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H_matrix_ref(i,j) = hij
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, psi_ref_coef_diagonalized, (N_det_ref,N_states)]
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&BEGIN_PROVIDER [double precision, psi_ref_energy_diagonalized, (N_states)]
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implicit none
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integer :: i,j
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double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
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allocate (eigenvectors(size(H_matrix_ref,1),N_det_ref))
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allocate (eigenvalues(N_det_ref))
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call lapack_diag(eigenvalues,eigenvectors, &
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H_matrix_ref,size(H_matrix_ref,1),N_det_ref)
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do i = 1, N_states
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psi_ref_energy_diagonalized(i) = eigenvalues(i)
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do j = 1, N_det_ref
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psi_ref_coef_diagonalized(j,i) = eigenvectors(j,i)
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enddo
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enddo
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deallocate (eigenvectors)
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deallocate (eigenvalues)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, psi_ref_energy, (N_states)]
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implicit none
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integer :: i,j,k
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double precision :: hij,norm,u_dot_v
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psi_ref_energy = 0.d0
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do k = 1, N_states
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norm = 0.d0
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do i = 1, N_det_ref
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norm += psi_ref_coef(i,k) * psi_ref_coef(i,k)
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do j = 1, N_det_ref
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psi_ref_energy(k) += psi_ref_coef(i,k) * psi_ref_coef(j,k) * H_matrix_ref(i,j)
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enddo
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enddo
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psi_ref_energy(k) = psi_ref_energy(k) /norm
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enddo
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END_PROVIDER
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logical function is_in_psi_ref(key,Nint)
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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
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integer(bit_kind), intent(in) :: key(Nint,2)
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integer, external :: get_index_in_psi_ref_sorted_bit
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!DIR$ FORCEINLINE
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is_in_psi_ref = get_index_in_psi_ref_sorted_bit(key,Nint) > 0
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end
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integer function get_index_in_psi_ref_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_ref_sorted_bit`` array
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END_DOC
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implicit none
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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 :: in_wavefunction
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in_wavefunction = .False.
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get_index_in_psi_ref_sorted_bit = 0
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ibegin = 1
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iend = N_det+1
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!DIR$ FORCEINLINE
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det_ref = det_search_key(key,Nint)
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!DIR$ FORCEINLINE
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det_search = det_search_key(psi_ref_sorted_bit(1,1,1),Nint)
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istep = ishft(iend-ibegin,-1)
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i=ibegin+istep
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do while (istep > 0)
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!DIR$ FORCEINLINE
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det_search = det_search_key(psi_ref_sorted_bit(1,1,i),Nint)
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if ( det_search > det_ref ) then
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iend = i
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else if ( det_search == det_ref ) then
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exit
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else
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ibegin = i
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endif
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istep = ishft(iend-ibegin,-1)
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i = ibegin + istep
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end do
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!DIR$ FORCEINLINE
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do while (det_search_key(psi_ref_sorted_bit(1,1,i),Nint) == det_ref)
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i = i-1
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if (i == 0) then
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exit
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endif
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enddo
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i += 1
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if (i > N_det) then
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return
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endif
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!DIR$ FORCEINLINE
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do while (det_search_key(psi_ref_sorted_bit(1,1,i),Nint) == det_ref)
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if ( (key(1,1) /= psi_ref_sorted_bit(1,1,i)).or. &
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(key(1,2) /= psi_ref_sorted_bit(1,2,i)) ) then
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continue
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else
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in_wavefunction = .True.
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!DIR$ IVDEP
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!DIR$ LOOP COUNT MIN(3)
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do l=2,Nint
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if ( (key(l,1) /= psi_ref_sorted_bit(l,1,i)).or. &
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(key(l,2) /= psi_ref_sorted_bit(l,2,i)) ) then
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in_wavefunction = .False.
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endif
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enddo
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if (in_wavefunction) then
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get_index_in_psi_ref_sorted_bit = i
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! exit
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return
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endif
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endif
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i += 1
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if (i > N_det) then
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! exit
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return
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endif
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enddo
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end
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BEGIN_PROVIDER [double precision, ref_hamiltonian_matrix, (n_det_ref,n_det_ref)]
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BEGIN_DOC
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! H matrix in the Reference space
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END_DOC
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implicit none
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integer :: i,j
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double precision :: hij
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do i = 1, N_det_ref
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do j = 1, N_det_ref
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call i_H_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
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ref_hamiltonian_matrix(i,j) = hij
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enddo
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enddo
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END_PROVIDER
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