pick_random_occ_impurity Function

private function pick_random_occ_impurity(nI, nOccImp) result(i)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nI(nel)
integer, intent(out) :: nOccImp

Return Value integer


Contents

Source Code

pick_random_occ_impurity

Source Code

    function pick_random_occ_impurity(nI, nOccImp) result(i)
        integer, intent(in) :: nI(nel)
        integer :: i
        integer, intent(out) :: nOccImp
        real(dp) :: r

        r = genrand_real2_dSFMT()
        ! get the number of occupied imp orbitals in nI
        nOccImp = binary_search_first_ge(nI, nImp + 1) - 1
        ! then, pick one of the occupied impurity orbitals at random
        i = nI(int(nOccImp * r) + 1)
    end function pick_random_occ_impurity