get_hdiag_from_excit Function

public function get_hdiag_from_excit(nI, nJ, iLutnJ, IC, ex, hel_old) result(hel)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nI(nel)
integer, intent(in) :: nJ(nel)
integer(kind=n_int), intent(in) :: iLutnJ(0:NIfTot)
integer, intent(in) :: IC
integer, intent(in) :: ex(2,2)
real(kind=dp), intent(in) :: hel_old

Return Value real(kind=dp)


Contents

Source Code

get_hdiag_from_excit

Source Code

    function get_hdiag_from_excit(nI, nJ, iLutnJ, IC, ex, hel_old) result(hel)

        integer, intent(in) :: nI(nel), nJ(nel), IC, ex(2, 2)
        integer(n_int), intent(in) :: iLutnJ(0:NIfTot)
        real(dp), intent(in) :: hel_old

        HElement_t(dp) :: hel

        if (IC == 1) then
            hel = get_hdiag_from_sing_excit(nI, ex(:, 1), hel_old)
        else if (IC == 2) then
            hel = get_hdiag_from_doub_excit(nI, ex, hel_old)
        else
            hel = 0.0_dp
        end if

        if (tHPHF) call correct_hdiag_hphf(nJ, iLutnJ, hel)

    end function get_hdiag_from_excit