def test_props(self):
gau = self.gauout
self.assertEqual(len(gau.energies), 3)
self.assertAlmostEqual(gau.energies[-1], -39.9768775602)
self.assertEqual(len(gau.structures), 4)
for mol in gau.structures:
self.assertEqual(mol.formula, "H4 C1")
self.assertIn("opt", gau.route_parameters)
self.assertEqual("Minimum", gau.stationary_type)
self.assertEqual("hf", gau.functional)
self.assertEqual("3-21G", gau.basis_set)
self.assertEqual(17, gau.num_basis_func)
d = gau.as_dict()
self.assertEqual(d["input"]["functional"], "hf")
self.assertAlmostEqual(d["output"]["final_energy"], -39.9768775602)
self.assertEqual(len(gau.cart_forces), 3)
self.assertEqual(gau.cart_forces[0][5], 0.009791094)
self.assertEqual(gau.cart_forces[0][-1], -0.003263698)
self.assertEqual(gau.cart_forces[2][-1], -0.000000032)
self.assertEqual(gau.eigenvalues[Spin.up][-1], 1.95586)
self.assertEqual(gau.num_basis_func, 17)
self.assertEqual(gau.is_spin, False)
ch2o_co2 = GaussianOutput(os.path.join(test_dir, "CH2O_CO2.log"))
self.assertEqual(len(ch2o_co2.frequencies), 2)
self.assertEqual(len(ch2o_co2.frequencies[0]), 6)
self.assertEqual(len(ch2o_co2.frequencies[1]), 4)
self.assertEqual(ch2o_co2.frequencies[0][0]["frequency"], 1203.1940)
self.assertEqual(ch2o_co2.frequencies[0][0]["symmetry"], 'A"')
self.assertEqual(ch2o_co2.frequencies[0][3]["IR_intensity"], 60.9575)
self.assertEqual(ch2o_co2.frequencies[0][3]["r_mass"], 3.7543)
self.assertEqual(ch2o_co2.frequencies[0][4]["f_constant"], 5.4175)
self.assertListEqual(
ch2o_co2.frequencies[0][1]["mode"],
[
0.15,
0.00,
0.00,
-0.26,
0.65,
0.00,
-0.26,
-0.65,
0.00,
-0.08,
0.00,
0.00,
],
)
self.assertListEqual(
ch2o_co2.frequencies[1][3]["mode"],
[0.00, 0.00, 0.88, 0.00, 0.00, -0.33, 0.00, 0.00, -0.33],
)
self.assertEqual(ch2o_co2.frequencies[1][3]["symmetry"], "SGU")
self.assertEqual(ch2o_co2.eigenvalues[Spin.up][3], -1.18394)
h2o = GaussianOutput(os.path.join(test_dir, "H2O_gau_vib.out"))
self.assertEqual(len(h2o.frequencies[0]), 3)
self.assertEqual(h2o.frequencies[0][0]["frequency"], 1662.8033)
self.assertEqual(h2o.frequencies[0][1]["symmetry"], "A'")
self.assertEqual(h2o.hessian[0, 0], 0.356872)
self.assertEqual(h2o.hessian.shape, (9, 9))
self.assertEqual(
h2o.hessian[8, :].tolist(),
[
-0.143692e-01,
0.780136e-01,
-0.362637e-01,
-0.176193e-01,
0.277304e-01,
-0.583237e-02,
0.319885e-01,
-0.105744e00,
0.420960e-01,
],
)
def test_td(self):
gau = GaussianOutput(os.path.join(test_dir, "so2_td.log"))
transitions = gau.read_excitation_energies()
self.assertEqual(len(transitions), 4)
self.assertAlmostEqual(transitions[0], (3.9281, 315.64, 0.0054))
def setUp(self):
self.gauout = GaussianOutput(os.path.join(test_dir, "methane.log"))