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_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_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))]