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https://github.com/LCPQ/quantum_package
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39 lines
1.1 KiB
Fortran
39 lines
1.1 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ]
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&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
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&BEGIN_PROVIDER [ integer, N_det_ref ]
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implicit none
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BEGIN_DOC
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! Reference wave function, defined as determinants with coefficients > 0.05
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! idx_ref gives the indice of the ref determinant in psi_det.
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END_DOC
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integer :: i, k, l
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logical :: good
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double precision, parameter :: threshold=0.05d0
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N_det_ref = 0
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t = threshold * abs_psi_coef_max
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do i=1,N_det
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good = .False.
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do l = 1, N_states
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psi_ref_coef(i,l) = 0.d0
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good = good.or.(dabs(psi_coef(i,l)) > t)
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enddo
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if (good) then
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N_det_ref = N_det_ref+1
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do k=1,N_int
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psi_ref(k,1,N_det_ref) = psi_det(k,1,i)
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psi_ref(k,2,N_det_ref) = psi_det(k,2,i)
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enddo
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idx_ref(N_det_ref) = i
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do k=1,N_states
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psi_ref_coef(N_det_ref,k) = psi_coef(i,k)
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enddo
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endif
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enddo
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call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
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END_PROVIDER
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