set_refq_eeq_sym Subroutine

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

Source Code

pure subroutine set_refq_eeq_sym(q, sym)

   !> Reference partial charge
   real(wp), intent(out) :: q(:)

   !> Element symbol
   character(len=*), intent(in) :: sym

   call set_refq_eeq(q, to_number(sym))

end subroutine set_refq_eeq_sym