mirror of
https://github.com/LCPQ/quantum_package
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45 lines
1.1 KiB
FortranFixed
45 lines
1.1 KiB
FortranFixed
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use bitmasks
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BEGIN_PROVIDER [ double precision, generators_threshold ]
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implicit none
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BEGIN_DOC
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! Percentage of the norm of the state-averaged wave function to
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! consider for the generators
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END_DOC
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generators_threshold = 0.97d0
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END_PROVIDER
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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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integer :: i
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double precision :: norm
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call write_time(output_dets)
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norm = 0.d0
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N_det_generators = 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 > generators_threshold) then
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N_det_generators = i-1
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exit
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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_dets,N_det_generators,'Number of generators')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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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_generators = psi_det_sorted
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END_PROVIDER
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