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qp2/src/psiref_utils/extract_ref.irp.f

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2019-01-25 11:39:31 +01:00
subroutine extract_ref
implicit none
BEGIN_DOC
! Replaces the total wave function by the normalized projection on the reference
END_DOC
integer :: i,j,k
do k=1,N_states
do j=1,N_det_ref
psi_coef(j,k) = psi_ref_coef_normalized(j,k)
enddo
enddo
do j=1,N_det_ref
do k=1,N_int
psi_det(k,1,j) = psi_ref(k,1,j)
psi_det(k,2,j) = psi_ref(k,2,j)
enddo
enddo
N_det = N_det_ref
call save_wavefunction
end