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QuantumPackage/src/determinants/prune_wf.irp.f

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2019-10-24 13:55:38 +02:00
BEGIN_PROVIDER [ logical, pruned, (N_det) ]
implicit none
BEGIN_DOC
! True if determinant is removed by pruning
END_DOC
pruned(:) = .False.
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if (pruning <= 0.d0) then
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return
endif
integer :: i,j,k,ndet_new,nsop_max
double precision :: thr
if (s2_eig) then
nsop_max = max(1,int ( dble(N_occ_pattern) * (1.d0 - pruning) + 0.5d0 ))
do i=1,N_det
k = det_to_occ_pattern(i)
pruned(i) = psi_occ_pattern_sorted_order_reverse(k) > nsop_max
enddo
else
ndet_new = max(1,int( dble(N_det) * (1.d0 - pruning) + 0.5d0 ))
thr = psi_average_norm_contrib_sorted(ndet_new)
do i=1, N_det
pruned(i) = psi_average_norm_contrib(i) < thr
enddo
endif
END_PROVIDER