def test_errors_operations(self):
doci_hamiltonian = DOCIHamiltonian.zero(n_qubits=2)
doci_hamiltonian2 = DOCIHamiltonian.zero(n_qubits=3)
with self.assertRaises(TypeError):
doci_hamiltonian += 'a'
with self.assertRaises(TypeError):
doci_hamiltonian -= 'a'
with self.assertRaises(TypeError):
doci_hamiltonian *= 'a'
with self.assertRaises(TypeError):
doci_hamiltonian /= 'a'
with self.assertRaises(TypeError):
doci_hamiltonian += doci_hamiltonian2
with self.assertRaises(TypeError):
doci_hamiltonian -= doci_hamiltonian2
def test_getting_setting_1body(self):
doci_hamiltonian = DOCIHamiltonian.zero(n_qubits=2)
doci_hamiltonian.hc[0] = 2
doci_hamiltonian.hc[1] = 4
self.assertEqual(doci_hamiltonian[((0, 1), (0, 0))], 1)
self.assertEqual(doci_hamiltonian[((1, 1), (1, 0))], 1)
self.assertEqual(doci_hamiltonian[((2, 1), (2, 0))], 2)
self.assertEqual(doci_hamiltonian[((3, 1), (3, 0))], 2)
def test_basic_operations(self):
doci_hamiltonian1 = DOCIHamiltonian.zero(n_qubits=2)
doci_hamiltonian2 = DOCIHamiltonian.from_integrals(
constant=self.molecule.nuclear_repulsion,
one_body_integrals=self.molecule.one_body_integrals,
two_body_integrals=self.molecule.two_body_integrals)
self.assertTrue(doci_hamiltonian2 == doci_hamiltonian1 +
doci_hamiltonian2)
self.assertTrue(doci_hamiltonian1 -
doci_hamiltonian2 == doci_hamiltonian2 / -1)
self.assertTrue(doci_hamiltonian2 * 0 == doci_hamiltonian1)
def test_n_body_tensor_errors(self):
doci_hamiltonian = DOCIHamiltonian.zero(n_qubits=2)
with self.assertRaises(TypeError):
doci_hamiltonian.n_body_tensors = 0
with self.assertRaises(IndexError):
_ = doci_hamiltonian[((0, 0), (0, 0))]
with self.assertRaises(IndexError):
_ = doci_hamiltonian[((0, 0), (0, 0), (0, 0), (0, 0))]
with self.assertRaises(IndexError):
_ = doci_hamiltonian[((1, 1), (0, 0))]
with self.assertRaises(IndexError):
_ = doci_hamiltonian[((0, 1), (2, 1), (3, 0), (8, 0))]
def test_getting_setting_hr1(self):
doci_hamiltonian = DOCIHamiltonian.zero(n_qubits=2)
doci_hamiltonian.hr1[0, 1] = 2
self.assertEqual(doci_hamiltonian[(0, 1), (1, 1), (3, 0), (2, 0)], 1)
self.assertEqual(doci_hamiltonian[(1, 1), (0, 1), (2, 0), (3, 0)], 1)
def test_getting_setting_constant(self):
doci_hamiltonian = DOCIHamiltonian.zero(n_qubits=2)
doci_hamiltonian.constant = 1
self.assertEqual(doci_hamiltonian[()], 1)
def test_adding_constants(self):
doci_hamiltonian = DOCIHamiltonian.zero(n_qubits=2)
doci_hamiltonian += 2
self.assertAlmostEqual(doci_hamiltonian.constant, 2)
doci_hamiltonian -= 3
self.assertAlmostEqual(doci_hamiltonian.constant, -1)