Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(structure_type), | intent(in) | :: | mol | |||
integer, | intent(in) | :: | unit |
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