mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-27 07:32:15 +02:00
76 lines
1.8 KiB
Fortran
76 lines
1.8 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ double precision, threshold_generators ]
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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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logical :: exists
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PROVIDE ezfio_filename
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call ezfio_has_determinants_threshold_generators(exists)
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if (exists) then
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call ezfio_get_determinants_threshold_generators(threshold_generators)
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else
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threshold_generators = 0.99d0
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endif
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ASSERT (N_det > 0)
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call write_double(output_Dets,threshold_generators,'Threshold on generators')
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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 >= threshold_generators) then
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N_det_generators = i
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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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integer :: i, k
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do i=1,N_det
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do k=1,N_int
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psi_generators(k,1,i) = psi_det_sorted(k,1,i)
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psi_generators(k,2,i) = psi_det_sorted(k,2,i)
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enddo
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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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