apply_inversion_wf Function

public function apply_inversion_wf(ilut_list, sort_ind) result(inv_wf)

Arguments

Type IntentOptional Attributes Name
integer(kind=n_int), intent(inout) :: ilut_list(:,:)
integer, intent(out), optional :: sort_ind(size(ilut_list,2))

Return Value integer(kind=n_int), (0:size(ilut_list,1)-1,size(ilut_list,2))


Contents

Source Code


Source Code

    function apply_inversion_wf(ilut_list, sort_ind) result(inv_wf)
        ! apply inversion symmetry to a wavefunction
        integer(n_int), intent(inout) :: ilut_list(:, :)
        integer, intent(out), optional :: sort_ind(size(ilut_list, 2))
        integer(n_int) :: inv_wf(0:size(ilut_list, 1) - 1, size(ilut_list, 2))

        integer :: orig_orbs(nBasis / 2), trans_orbs(nBasis / 2), i, &
                   orig_states(nel, size(ilut_list, 2)), inv_states(nel, size(ilut_list, 2))
        real(dp) :: orig_weights(size(ilut_list, 2)), temp_sign(lenof_sign), &
                    inv_weights(size(ilut_list, 2))

        orig_orbs = get_spatial(brr(1:nBasis:2))

        trans_orbs = apply_inversion(orig_orbs)

        ! decode the original information
        do i = 1, size(ilut_list, 2)
            call decode_bit_det(orig_states(:, i), ilut_list(:, i))
            call extract_sign(ilut_list(:, i), temp_sign)
            orig_weights(i) = temp_sign(1)
        end do

        if (present(sort_ind)) then
            call transform_states(orig_orbs, trans_orbs, size(ilut_list, 2), &
                                  orig_states, orig_weights, ilut_list, inv_states, inv_weights, &
                                  inv_wf, sort_ind)
        else
            call transform_states(orig_orbs, trans_orbs, size(ilut_list, 2), &
                                  orig_states, orig_weights, ilut_list, inv_states, inv_weights, inv_wf)
        end if

    end function apply_inversion_wf