set_refalpha_eeq_sym Subroutine

private pure subroutine set_refalpha_eeq_sym(alpha, ga, gc, sym)

Set the reference polarizability for an element symbol

Arguments

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

Reference polarizability
real(kind=wp), intent(in) :: ga

Maximum charge scaling height
real(kind=wp), intent(in) :: gc

Charge scaling steepness
character(len=*), intent(in) :: sym

Element symbol

Source Code

pure subroutine set_refalpha_eeq_sym(alpha, ga, gc, sym)

   !> Reference polarizability
   real(wp), intent(out) :: alpha(:, :)

   !> Maximum charge scaling height
   real(wp), intent(in) :: ga

   !> Charge scaling steepness
   real(wp), intent(in) :: gc

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

   call set_refalpha_eeq(alpha, ga, gc, to_number(sym))

end subroutine set_refalpha_eeq_sym