def test_parse_tddft(self):
nwo = NwOutput(os.path.join(test_dir, "phen_tddft.log"))
roots = nwo.parse_tddft()
self.assertEqual(roots["singlet"].shape, (20, 2))
self.assertAlmostEqual(roots["singlet"][0, 0], 3.9291)
self.assertAlmostEqual(roots["singlet"][0, 1], 0.0)
self.assertAlmostEqual(roots["singlet"][1, 1], 0.00177)
def test_parse_tddft(self):
nwo = NwOutput(os.path.join(test_dir, "phen_tddft.log"))
roots = nwo.parse_tddft()
self.assertEqual(len(roots["singlet"]), 20)
self.assertAlmostEqual(roots["singlet"][0]["energy"], 3.9291)
self.assertAlmostEqual(roots["singlet"][0]["osc_strength"], 0.0)
self.assertAlmostEqual(roots["singlet"][1]["osc_strength"], 0.00177)
def test_parse_tddft(self):
nwo = NwOutput(os.path.join(test_dir, "phen_tddft.log"))
roots = nwo.parse_tddft()
self.assertEqual(len(roots["singlet"]), 20)
self.assertAlmostEqual(roots["singlet"][0]["energy"], 3.9291)
self.assertAlmostEqual(roots["singlet"][0]["osc_strength"], 0.0)
self.assertAlmostEqual(roots["singlet"][1]["osc_strength"], 0.00177)