mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 21:03:56 +01:00
86 lines
2.4 KiB
Fortran
86 lines
2.4 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, N_det_generators ]
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implicit none
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BEGIN_DOC
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! Number of generator detetrminants
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END_DOC
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integer :: i,k,l
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logical :: good
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call write_time(output_determinants)
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N_det_generators = 0
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do i=1,N_det
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do l=1,n_cas_bitmask
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) ) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2)) )
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enddo
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if (good) then
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exit
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endif
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enddo
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if (good) then
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N_det_generators += 1
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endif
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enddo
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N_det_generators = max(N_det_generators,1)
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call write_int(output_determinants,N_det_generators,'Number of generators')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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! Hartree-Fock determinant
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END_DOC
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integer :: i, k, l, m
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logical :: good
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m=0
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do i=1,N_det
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do l=1,n_cas_bitmask
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
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enddo
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if (good) then
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exit
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endif
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enddo
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if (good) then
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m = m+1
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do k=1,N_int
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psi_det_generators(k,1,m) = psi_det_sorted(k,1,i)
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psi_det_generators(k,2,m) = psi_det_sorted(k,2,i)
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enddo
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psi_coef_generators(m,:) = psi_coef(m,:)
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endif
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, size_select_max]
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implicit none
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BEGIN_DOC
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! Size of the select_max array
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END_DOC
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size_select_max = 10000
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
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implicit none
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BEGIN_DOC
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! Memo to skip useless selectors
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END_DOC
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select_max = huge(1.d0)
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END_PROVIDER
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