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https://github.com/LCPQ/quantum_package
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63 lines
1.7 KiB
Fortran
63 lines
1.7 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_selectors" )
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T.set_doc ( "Percentage of the norm of the state-averaged wave function to consider for the selectors" )
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T.set_ezfio_dir ( "determinants" )
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T.set_ezfio_name( "threshold_selectors" )
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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, psi_selectors_size ]
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implicit none
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psi_selectors_size = psi_det_size
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det_selectors]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the number of selectors 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_selectors = 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_selectors) then
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N_det_selectors = i-1
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exit
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endif
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enddo
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N_det_selectors = max(N_det_selectors,1)
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call write_int(output_dets,N_det_selectors,'Number of selectors')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
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&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ]
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implicit none
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BEGIN_DOC
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! Determinants on which we apply <i|H|psi> for perturbation.
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END_DOC
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integer :: i,k
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do i=1,N_det_selectors
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do k=1,N_int
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psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
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psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
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enddo
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enddo
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do k=1,N_states
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do i=1,N_det_selectors
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psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
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enddo
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enddo
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END_PROVIDER
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