def test_integrals_self_inverse(self):
hc, hr1, hr2 = get_doci_from_integrals(
self.molecule.one_body_integrals, self.molecule.two_body_integrals)
doci = DOCIHamiltonian(0, hc, hr1, hr2)
proj_one_body, proj_two_body = doci.get_projected_integrals()
hc_test, hr1_test, hr2_test = get_doci_from_integrals(
proj_one_body, proj_two_body)
self.assertTrue(numpy.allclose(hc, hc_test))
self.assertTrue(numpy.allclose(hr1, hr1_test))
self.assertTrue(numpy.allclose(hr2, hr2_test))
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_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_from_integrals_to_qubit(self):
hamiltonian = jordan_wigner(self.molecule.get_molecular_hamiltonian())
doci_hamiltonian = DOCIHamiltonian.from_integrals(
constant=self.molecule.nuclear_repulsion,
one_body_integrals=self.molecule.one_body_integrals,
two_body_integrals=self.molecule.two_body_integrals).qubit_operator
hamiltonian_matrix = get_sparse_operator(hamiltonian).toarray()
doci_hamiltonian_matrix = get_sparse_operator(
doci_hamiltonian).toarray()
diagonal = numpy.real(numpy.diag(hamiltonian_matrix))
doci_diagonal = numpy.real(numpy.diag(doci_hamiltonian_matrix))
position_of_doci_diag_in_h = [0] * len(doci_diagonal)
for idx, doci_eigval in enumerate(doci_diagonal):
closest_in_diagonal = None
for idx2, eig in enumerate(diagonal):
if closest_in_diagonal is None or abs(eig - doci_eigval) < abs(
closest_in_diagonal - doci_eigval):
closest_in_diagonal = eig
position_of_doci_diag_in_h[idx] = idx2
assert abs(closest_in_diagonal - doci_eigval) < EQ_TOLERANCE, (
"Value " + str(doci_eigval) + " of the DOCI Hamiltonian " +
"diagonal did not appear in the diagonal of the full " +
"Hamiltonian. The closest value was " +
str(closest_in_diagonal))
sub_matrix = hamiltonian_matrix[numpy.ix_(position_of_doci_diag_in_h,
position_of_doci_diag_in_h)]
assert numpy.allclose(doci_hamiltonian_matrix, sub_matrix), (
"The coupling between the DOCI states in the DOCI Hamiltonian " +
"should be identical to that between these states in the full " +
"Hamiltonian but the DOCI hamiltonian matrix\n" +
str(doci_hamiltonian_matrix) +
"\ndoes not match the corresponding sub-matrix of the full " +
"Hamiltonian\n" + str(sub_matrix))
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_fermionic_hamiltonian_from_integrals(self):
constant = self.molecule.nuclear_repulsion
doci_constant = constant
hc, hr1, hr2 = get_doci_from_integrals(
self.molecule.one_body_integrals, self.molecule.two_body_integrals)
doci = DOCIHamiltonian(doci_constant, hc, hr1, hr2)
doci_qubit_op = doci.qubit_operator
doci_mat = get_sparse_operator(doci_qubit_op).toarray()
#doci_eigvals, doci_eigvecs = numpy.linalg.eigh(doci_mat)
doci_eigvals, _ = numpy.linalg.eigh(doci_mat)
tensors = doci.n_body_tensors
one_body_tensors, two_body_tensors = tensors[(1, 0)], tensors[(1, 1, 0,
0)]
fermion_op1 = get_fermion_operator(
InteractionOperator(constant, one_body_tensors,
0. * two_body_tensors))
fermion_op2 = get_fermion_operator(
InteractionOperator(0, 0 * one_body_tensors,
0.5 * two_body_tensors))
import openfermion as of
fermion_op1_jw = of.transforms.jordan_wigner(fermion_op1)
fermion_op2_jw = of.transforms.jordan_wigner(fermion_op2)
fermion_op_jw = fermion_op1_jw + fermion_op2_jw
#fermion_eigvals, fermion_eigvecs = numpy.linalg.eigh(
# get_sparse_operator(fermion_op_jw).toarray())
fermion_eigvals, _ = numpy.linalg.eigh(
get_sparse_operator(fermion_op_jw).toarray())
for eigval in doci_eigvals:
assert any(abs(fermion_eigvals -
eigval) < 1e-6), "The DOCI spectrum should \
have been contained in the spectrum of the fermionic operators"
fermion_diagonal = get_sparse_operator(
fermion_op_jw).toarray().diagonal()
qubit_diagonal = doci_mat.diagonal()
assert numpy.isclose(
fermion_diagonal[0], qubit_diagonal[0]
) and numpy.isclose(
fermion_diagonal[-1], qubit_diagonal[-1]
), "The first and last elements of hte qubit and fermionic diagonal of \
the Hamiltonian maxtrix should be the same as the vaccum should be \
mapped to the computational all zero state and the completely filled \
state should be mapped to the all one state"
print(fermion_diagonal)
print(qubit_diagonal)
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_error(self):
doci_hamiltonian = DOCIHamiltonian.from_integrals(
constant=self.molecule.nuclear_repulsion,
one_body_integrals=self.molecule.one_body_integrals,
two_body_integrals=self.molecule.two_body_integrals)
with self.assertRaises(TypeError):
doci_hamiltonian[((1, 0), (0, 1))] = 1
with self.assertRaises(IndexError):
_ = doci_hamiltonian[((1, 0), )]
with self.assertRaises(IndexError):
_ = doci_hamiltonian[((1, 1), (0, 0))]
with self.assertRaises(IndexError):
_ = doci_hamiltonian[((0, 1), (1, 1), (0, 0), (2, 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)