def test_read_write(self): op = OP('H2O.dat') ao_contrib = AO_Contrib(1, 'O', 'px', 100.0) orb = MOrbital() self.assertEqual(op.orb_list[4].contributions[0], ao_contrib) c1 = AO_Contrib(0, 'H', 's', 19.6) c2 = AO_Contrib(1, 'O', 'pz', 30.4) c3 = AO_Contrib(1, 'O', 'py', 30.4) c4 = AO_Contrib(2, 'H', 's', 19.6) contributions = [c1, c2, c3, c4] mo = MOrbital(2, -0.49905, 2, contributions) self.assertEqual(op[2], mo) op.write('tmp.csv', 'csv') op_dup = OP('tmp.csv') self.assertEqual(op, op_dup) os.remove('tmp.csv')
def test_read_write(self): op = OP('H2O.dat') ao_contrib = AO_Contrib(1, 'O', 'px', 100.0) self.assertEqual(op.orb_list[4].contributions[0], ao_contrib) c1 = AO_Contrib(0, 'H', 's', 19.6) c2 = AO_Contrib(1, 'O', 'pz', 30.4) c3 = AO_Contrib(1, 'O', 'py', 30.4) c4 = AO_Contrib(2, 'H', 's', 19.6) contributions = [c1, c2, c3, c4] mo = MOrbital(2, None, -0.49905, 2, contributions) self.assertEqual(op[2], mo) op.write('tmp.csv', 'csv') op_dup = OP('tmp.csv') self.assertEqual(op, op_dup) os.remove('tmp.csv') # Test UKS open shell op = OP('H2O+.dat') ao_contrib = AO_Contrib(1, 'O', 'px', 100.0, 1) self.assertEqual(op.orb_list[3].contributions[0], ao_contrib)
def test_am_contract(self): op = OP('H2O.dat') am_contract = op.am_contract() self.assertEqual(am_contract[5].contributions[0].val, 34.1) self.assertEqual(am_contract[8].contributions[2].val, 9.8)
def test_atom_contract(self): op = OP('H2O.dat') atom_contract = op.atom_contract() self.assertEqual(atom_contract[5].contributions[0].val, 34.1) self.assertEqual(atom_contract[8].contributions[1].val, 11.5)