86 lines
2.3 KiB
Fortran
86 lines
2.3 KiB
Fortran
use bitmasks
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BEGIN_SHELL [ /usr/bin/python ]
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from ezfio_with_default import EZFIO_Provider
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T = EZFIO_Provider()
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T.set_type ( "double precision" )
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T.set_name ( "threshold_generators" )
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T.set_doc ( "Percentage of the norm of the state-averaged wave function to consider for the generators" )
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T.set_ezfio_dir ( "determinants" )
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T.set_ezfio_name( "threshold_generators" )
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T.set_output ( "output_dets" )
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print T
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END_SHELL
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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_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
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do i=1,N_det
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
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psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)
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enddo
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psi_coef_generators(i,:) = psi_coef_sorted(i,:)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, degree_max_generators]
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implicit none
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BEGIN_DOC
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! Max degree of excitation (respect to HF) of the generators
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END_DOC
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integer :: i,degree
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degree_max_generators = 0
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do i = 1, N_det_generators
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call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int)
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if(degree .gt. degree_max_generators)then
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degree_max_generators = degree
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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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