calc_pgen_mixed_k_space_hub_transcorr Function

private function calc_pgen_mixed_k_space_hub_transcorr(nI, ilutI, ex, ic) result(pgen)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nI(nel)
integer(kind=n_int), intent(in) :: ilutI(0:niftot)
integer, intent(in) :: ex(:,:)
integer, intent(in) :: ic

Return Value real(kind=dp)


Contents


Source Code

    function calc_pgen_mixed_k_space_hub_transcorr(nI, ilutI, ex, ic) result(pgen)
        integer, intent(in) :: nI(nel), ex(:, :), ic
        integer(n_int), intent(in) :: ilutI(0:niftot)
        real(dp) :: pgen
        real(dp) :: p_elec, p_orb

        if (ic == 2) then

            pgen = pDoubles

            if (same_spin(ex(1, 1), ex(1, 2))) then
                pgen = pgen * pParallel

                if (is_beta(ex(1, 1))) then
                    p_elec = 1.0_dp / real(nOccBeta * (nOccBeta - 1), dp)
                    p_orb = 2.0_dp / real(nbasis / 2 - nOccBeta, dp)
                else
                    p_elec = 1.0_dp / real(nOccAlpha * (nOccAlpha - 1), dp)
                    p_orb = 2.0_dp / real(nbasis / 2 - nOccAlpha, dp)
                end if

            else
                pgen = pgen * (1.0_dp - pParallel)
                p_elec = 1.0_dp / real(nOccBeta * nOccAlpha, dp)

                p_orb = 2.0_dp / real(nbasis - nel, dp)

            end if

            pgen = pgen * p_elec * p_orb

        else

            pgen = calc_pgen_k_space_hubbard_triples(nI, ilutI, ex, ic)
            pgen = pgen * (1.0_dp - pDoubles) * 2.0_dp

        end if

    end function calc_pgen_mixed_k_space_hub_transcorr