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)
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)
