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# -*- coding: utf-8 -*-
#
# Copyright (c) 2023, the cclib development team
#
# This file is part of cclib (http://cclib.github.io) and is distributed under
# the terms of the BSD 3-Clause License.
"""Test the CM5 method in cclib"""
import unittest
import numpy as np
from cclib.method import CM5
from cclib.parser import QChem
from ..test_data import getdatafile
class CM5Test(unittest.TestCase):
"""Tests for Charge Model 5 (CM5) calculations."""
def testcm5restricted(self):
"""Check that our computed CM5 charges match those parsed from a
restricted calculation.
"""
data, _ = getdatafile(QChem, "basicQChem5.4", ["dvb_sp.out"])
res = CM5(data).charges()
ref = data.atomcharges["cm5"]
np.testing.assert_allclose(res, ref, atol=1.0e-6)
def testcm5unrestricted(self):
"""Check that our computed CM5 charges match those parsed from an
unrestricted calculation.
"""
data, _ = getdatafile(QChem, "basicQChem5.4", ["dvb_sp_un.out"])
res = CM5(data).charges()
ref = data.atomcharges["cm5"]
np.testing.assert_allclose(res, ref, atol=1.0e-6)
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