write_gaussian_external Subroutine

public subroutine write_gaussian_external(mol, unit)

Arguments

Type IntentOptional Attributes Name
type(structure_type), intent(in) :: mol
integer, intent(in) :: unit

Source Code

subroutine write_gaussian_external(mol, unit)
   type(structure_type), intent(in) :: mol
   integer, intent(in) :: unit
   integer :: iat

   write(unit, '(4i10)') mol%nat, 1, nint(mol%charge), mol%uhf
   do iat = 1, mol%nat
      write(unit, '(i10,4f20.12)') mol%num(mol%id(iat)), mol%xyz(:, iat), 0.0_wp
   end do

end subroutine write_gaussian_external