get_wfpair_val Interface

public interface get_wfpair_val

Get pairwise CN weighting factors


Module Procedures

private elemental function get_wfpair_val_num(numi, numj) result(wfpair)

Get pairwise CN weighting factor for a given atomic number pair

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: numi

Atomic number i
integer, intent(in) :: numj

Atomic number i

Return Value real(kind=wp)

Pairwise CN weighting factor

private elemental function get_wfpair_val_sym(symi, symj) result(wfpair)

Get pairwise CN weighting factor for a given element symbol pair

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: symi

Element symbol i
character(len=*), intent(in) :: symj

Element symbol j

Return Value real(kind=wp)

Pairwise CN weighting factor