def testTokenizerHOMOLUMOSeparation(self): # fold>>
data = FileSnippets.HomoLumoSeparation()+"\n"
writeToTestFile(data)
tokens = Dalton.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.HOMOLUMOSeparationToken)
def testHOMOLUMOSeparationToken(self): # fold>>
data = FileSnippets.HomoLumoSeparation()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.HOMOLUMOSeparationToken.match(reader)
self.assertEqual(token.__class__, Tokens.HOMOLUMOSeparationToken)
self.assertEqual(reader.currentPos(), start_pos + 4)
lumo_energy = token.LUMOEnergy()
homo_energy = token.HOMOEnergy()
lumo_symmetry = token.LUMOSymmetry()
homo_symmetry = token.HOMOSymmetry()
gap = token.gap()
self.assertAlmostEqual(lumo_energy, 0.01936070)
self.assertEqual(lumo_symmetry, 1)
self.assertEqual(homo_symmetry, 1)
self.assertAlmostEqual(homo_energy, -0.28830940)
self.assertAlmostEqual(gap, 0.30767010)