def test_watson_hamiltonian(self):
"""Test the watson hamiltonian"""
result = GaussianLogResult(self.logfile)
watson = result.get_watson_hamiltonian()
expected = [
[352.3005875, 2, 2],
[-352.3005875, -2, -2],
[631.6153975, 1, 1],
[-631.6153975, -1, -1],
[115.653915, 4, 4],
[-115.653915, -4, -4],
[115.653915, 3, 3],
[-115.653915, -3, -3],
[-15.341901966295344, 2, 2, 2],
[-88.2017421687633, 1, 1, 2],
[42.40478531359112, 4, 4, 2],
[26.25167512727164, 4, 3, 2],
[2.2874639206341865, 3, 3, 2],
[0.4207357291666667, 2, 2, 2, 2],
[4.9425425, 1, 1, 2, 2],
[1.6122932291666665, 1, 1, 1, 1],
[-4.194299375, 4, 4, 2, 2],
[-4.194299375, 3, 3, 2, 2],
[-10.20589125, 4, 4, 1, 1],
[-10.20589125, 3, 3, 1, 1],
[2.2973803125, 4, 4, 4, 4],
[2.7821204166666664, 4, 4, 4, 3],
[7.329224375, 4, 4, 3, 3],
[-2.7821200000000004, 4, 3, 3, 3],
[2.2973803125, 3, 3, 3, 3],
]
for i, entry in enumerate(watson.data):
msg = f"mode[{i}]={entry} does not match expected {expected[i]}"
self.assertAlmostEqual(entry[0], expected[i][0], msg=msg)
self.assertListEqual(entry[1:], expected[i][1:], msg=msg)
def test_quadratic_force_constants(self):
""" Test quadratic force constants """
result = GaussianLogResult(self.logfile)
qfc = result.quadratic_force_constants
expected = [('1', '1', 1409.20235, 1.17003, 0.07515),
('2', '2', 2526.46159, 3.76076, 0.24156),
('3a', '3a', 462.61566, 0.12609, 0.0081),
('3b', '3b', 462.61566, 0.12609, 0.0081)]
self.assertListEqual(qfc, expected)
def test_cubic_force_constants(self):
""" Test cubic force constants """
result = GaussianLogResult(self.logfile)
cfc = result.cubic_force_constants
expected = [('1', '1', '1', -260.36071, -1.39757, -0.0475),
('2', '2', '1', -498.9444, -4.80163, -0.1632),
('3a', '3a', '1', 239.87769, 0.4227, 0.01437),
('3a', '3b', '1', 74.25095, 0.13084, 0.00445),
('3b', '3b', '1', 12.93985, 0.0228, 0.00078)]
self.assertListEqual(cfc, expected)
def test_gaussian_log_result_file(self):
"""Test result from file"""
result = GaussianLogResult(self.logfile)
with open(self.logfile, "r", encoding="utf8") as file:
lines = file.read().split("\n")
with self.subTest("Check list of lines"):
self.assertListEqual(result.log, lines)
with self.subTest("Check as string"):
line = "\n".join(lines)
self.assertEqual(str(result), line)
def test_gaussian_log_result_file(self):
""" Test result from file """
result = GaussianLogResult(self.logfile)
with open(self.logfile) as file:
lines = file.read().split('\n')
with self.subTest('Check list of lines'):
self.assertListEqual(result.log, lines)
with self.subTest('Check as string'):
line = '\n'.join(lines)
self.assertEqual(str(result), line)
def test_quartic_force_constants(self):
""" Test quartic force constants """
result = GaussianLogResult(self.logfile)
qfc = result.quartic_force_constants
expected = [('1', '1', '1', '1', 40.39063, 1.40169, 0.02521),
('2', '2', '1', '1', 79.08068, 4.92017, 0.0885),
('2', '2', '2', '2', 154.78015, 17.26491, 0.31053),
('3a', '3a', '1', '1', -67.10879, -0.76453, -0.01375),
('3b', '3b', '1', '1', -67.10879, -0.76453, -0.01375),
('3a', '3a', '2', '2', -163.29426, -3.33524, -0.05999),
('3b', '3b', '2', '2', -163.29426, -3.33524, -0.05999),
('3a', '3a', '3a', '3a', 220.54851, 0.82484, 0.01484),
('3a', '3a', '3a', '3b', 66.77089, 0.24972, 0.00449),
('3a', '3a', '3b', '3b', 117.26759, 0.43857, 0.00789),
('3a', '3b', '3b', '3b', -66.77088, -0.24972, -0.00449),
('3b', '3b', '3b', '3b', 220.54851, 0.82484, 0.01484)]
self.assertListEqual(qfc, expected)
def test_gaussian_log_result_string(self):
"""Test result from string"""
with open(self.logfile, "r", encoding="utf8") as file:
line = file.read()
result = GaussianLogResult(line)
self.assertListEqual(result.log, line.split("\n"))
def test_gaussian_log_result_list(self):
"""Test result from list of strings"""
with open(self.logfile, "r", encoding="utf8") as file:
lines = file.read().split("\n")
result = GaussianLogResult(lines)
self.assertListEqual(result.log, lines)
def test_gaussian_log_result_string(self):
""" Test result from string """
with open(self.logfile) as file:
line = file.read()
result = GaussianLogResult(line)
self.assertListEqual(result.log, line.split('\n'))