2019-01-25 11:39:31 +01:00
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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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! For Single reference wave functions, the number of generators is 1 : the
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! Hartree-Fock determinant
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END_DOC
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N_det_generators = 1
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END_PROVIDER
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2022-05-25 13:34:56 +02:00
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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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2019-01-25 11:39:31 +01:00
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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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psi_det_generators = 0_bit_kind
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integer :: i,j,k
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integer :: degree
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do i=1,N_int
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psi_det_generators(i,1,1) = HF_bitmask(i,1)
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psi_det_generators(i,2,1) = HF_bitmask(i,2)
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enddo
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do j=1,N_det
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call get_excitation_degree(HF_bitmask,psi_det(1,1,j),degree,N_int)
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if (degree == 0) then
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k = j
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exit
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endif
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end do
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psi_det_generators(:,:,1) = psi_det(:,:,j)
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psi_coef_generators(1,:) = psi_coef_generators(j,:)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, select_max, (1) ]
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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(1) = huge(1.d0)
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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 select_max
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END_DOC
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size_select_max = 1
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END_PROVIDER
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