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52 lines
1.2 KiB
Fortran
52 lines
1.2 KiB
Fortran
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use bitmasks
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BEGIN_PROVIDER [ integer, N_det_generators_HF ]
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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_HF = 1
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_HF, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators_HF, (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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psi_det_generators_HF = 0_bit_kind
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integer :: i,j
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integer :: degree
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do i=1,N_int
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psi_det_generators_HF(i,1,1) = HF_bitmask(i,1)
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psi_det_generators_HF(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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exit
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endif
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end do
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psi_det_generators_HF(:,:,1) = psi_det(:,:,j)
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psi_coef_generators_HF(1,:) = psi_coef_generators_HF(j,:)
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END_PROVIDER
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BEGIN_PROVIDER [ integer , HF_index ]
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implicit none
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integer :: j,degree
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do j=1,N_det
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call get_excitation_degree(HF_bitmask,psi_det_sorted(1,1,j),degree,N_int)
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if (degree == 0) then
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HF_index = j
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exit
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endif
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end do
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END_PROVIDER
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