set_refq_eeq Interface

public interface set_refq_eeq

Module Procedures

private pure subroutine set_refq_eeq_sym(q, sym)

Set the reference partial charges for an element symbol

Arguments

Type IntentOptional Attributes Name
real(kind=wp), intent(out) :: q(:)

Reference partial charge
character(len=*), intent(in) :: sym

Element symbol

private pure subroutine set_refq_eeq_num(q, num)

Set the reference partial charges for an atomic number

Arguments

Type IntentOptional Attributes Name
real(kind=wp), intent(out) :: q(:)

Reference partial charge
integer, intent(in) :: num

Atomic number