mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-24 13:23:41 +01:00
161 lines
4.2 KiB
Fortran
161 lines
4.2 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, psi_selectors_size ]
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implicit none
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psi_selectors_size = psi_det_size
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det_selectors]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the number of selectors is 1 : the
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! Hartree-Fock determinant
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END_DOC
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integer :: i
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double precision :: norm
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call write_time(output_determinants)
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norm = 0.d0
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N_det_selectors = N_det
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do i=1,N_det
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norm = norm + psi_average_norm_contrib_sorted(i)
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if (norm > threshold_selectors) then
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N_det_selectors = i-1
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exit
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endif
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enddo
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N_det_selectors = max(N_det_selectors,1)
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call write_int(output_determinants,N_det_selectors,'Number of selectors')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
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&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ]
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implicit none
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BEGIN_DOC
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! Determinants on which we apply <i|H|psi> for perturbation.
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END_DOC
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integer :: i,k
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do i=1,N_det_selectors
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do k=1,N_int
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psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
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psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
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enddo
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enddo
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do k=1,N_states
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do i=1,N_det_selectors
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psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
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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_selectors_diag_h_mat, (psi_selectors_size) ]
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implicit none
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BEGIN_DOC
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! Diagonal elements of the H matrix for each selectors
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END_DOC
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integer :: i
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double precision :: diag_H_mat_elem
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do i = 1, N_det_selectors
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psi_selectors_diag_h_mat(i) = diag_H_mat_elem(psi_selectors(1,1,i),N_int)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_selectors_ab, (N_int,2,psi_selectors_size) ]
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&BEGIN_PROVIDER [ double precision, psi_selectors_coef_ab, (psi_selectors_size,N_states) ]
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&BEGIN_PROVIDER [ integer, psi_selectors_next_ab, (2,psi_selectors_size) ]
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implicit none
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BEGIN_DOC
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! Determinants on which we apply <i|H|j>.
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! They are sorted by the 3 highest electrons in the alpha part,
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! then by the 3 highest electrons in the beta part to accelerate
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! the research of connected determinants.
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END_DOC
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integer :: i,j,k
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integer, allocatable :: iorder(:)
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integer*8, allocatable :: bit_tmp(:)
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integer*8, external :: det_search_key
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allocate ( iorder(N_det_selectors), bit_tmp(N_det_selectors) )
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! Sort alpha dets
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! ---------------
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integer(bit_kind) :: det_tmp(N_int)
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do i=1,N_det_selectors
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iorder(i) = i
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call int_of_3_highest_electrons(psi_selectors(1,1,i),bit_tmp(i),N_int)
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enddo
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call i8sort(bit_tmp,iorder,N_det_selectors)
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!DIR$ IVDEP
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do i=1,N_det_selectors
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do j=1,N_int
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psi_selectors_ab(j,1,i) = psi_selectors(j,1,iorder(i))
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psi_selectors_ab(j,2,i) = psi_selectors(j,2,iorder(i))
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enddo
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do k=1,N_states
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psi_coef_sorted_ab(i,k) = psi_selectors_coef(iorder(i),k)
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enddo
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enddo
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! Find next alpha
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! ---------------
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integer :: next
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next = N_det_selectors+1
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psi_selectors_next_ab(1,N_det_selectors) = next
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do i=N_det_selectors-1,1,-1
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if (bit_tmp(i) /= bit_tmp(i+1)) then
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next = i+1
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endif
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psi_selectors_next_ab(1,i) = next
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enddo
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! Sort beta dets
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! --------------
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integer :: istart, iend
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integer(bit_kind), allocatable :: psi_selectors_ab_temp (:,:)
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allocate ( psi_selectors_ab_temp (N_int,N_det_selectors) )
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do i=1,N_det_selectors
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do j=1,N_int
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psi_selectors_ab_temp(j,i) = psi_selectors_ab(j,2,i)
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enddo
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iorder(i) = i
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call int_of_3_highest_electrons(psi_selectors_ab_temp(1,i),bit_tmp(i),N_int)
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enddo
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istart=1
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do while ( istart<N_det_selectors )
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iend = psi_selectors_next_ab(1,istart)
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call i8sort(bit_tmp(istart),iorder(istart),iend-istart)
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!DIR$ IVDEP
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do i=istart,iend-1
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do j=1,N_int
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psi_selectors_ab(j,2,i) = psi_selectors_ab_temp(j,iorder(i))
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enddo
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do k=1,N_states
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psi_coef_sorted_ab(i,k) = psi_coef(iorder(i),k)
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enddo
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enddo
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next = iend
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psi_selectors_next_ab(2,iend-1) = next
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do i=iend-2,1,-1
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if (bit_tmp(i) /= bit_tmp(i+1)) then
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next = i+1
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endif
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psi_selectors_next_ab(2,i) = next
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enddo
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istart = iend
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enddo
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deallocate(iorder, bit_tmp, psi_selectors_ab_temp)
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END_PROVIDER
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