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quantum_package/plugins/tapplencourt/QMCPack/reorder_dets.irp.f

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2018-10-19 11:32:58 +02:00
program print_h0j
use bitmasks
implicit none
BEGIN_DOC
! Print 1st line of H matrix
END_DOC
integer :: i,j,k
do k=1,N_det
i = psi_bilinear_matrix_rows(k)
j = psi_bilinear_matrix_columns(k)
psi_det(:,1,k) = psi_det_alpha_unique(:,i)
psi_det(:,2,k) = psi_det_beta_unique(:,j)
psi_coef(k,:) = psi_bilinear_matrix_values(k,:)
end do
call save_wavefunction_unsorted
end program