def test_get_interaction_operator_below_threshold(self):
op = get_interaction_operator(FermionOperator('1^ 1', 0.0))
self.assertEqual(op.constant, 0)
self.assertTrue(numpy.allclose(op.one_body_tensor, numpy.zeros(
(1, 1))))
self.assertTrue(
numpy.allclose(op.two_body_tensor, numpy.zeros((1, 1, 1, 1))))
def test_get_molecular_operator(self):
coefficient = 3.
operators = ((2, 1), (3, 0), (0, 0), (3, 1))
op = FermionOperator(operators, coefficient)
molecular_operator = get_interaction_operator(op)
fermion_operator = get_fermion_operator(molecular_operator)
fermion_operator = normal_ordered(fermion_operator)
self.assertTrue(normal_ordered(op) == fermion_operator)
op = FermionOperator('1^ 1')
op *= 0.5 * EQ_TOLERANCE
molecular_operator = get_interaction_operator(op)
self.assertEqual(molecular_operator.constant, 0)
self.assertTrue(
numpy.allclose(molecular_operator.one_body_tensor,
numpy.zeros((2, 2))))
def test_get_molecular_data(self):
"""Test conversion to MolecularData from InteractionOperator"""
coefficient = 3.
operators = ((2, 1), (3, 0), (0, 0), (3, 1))
op = FermionOperator(operators, coefficient)
molecular_operator = get_interaction_operator(op)
molecule = get_molecular_data(molecular_operator,
geometry=[['H', [0, 0, 0]]],
basis='aug-cc-pvtz',
multiplicity=2,
n_electrons=1)
self.assertTrue(isinstance(molecule, MolecularData))
molecule = get_molecular_data(molecular_operator,
geometry=[['H', [0, 0, 0]]],
basis='aug-cc-pvtz',
multiplicity=2,
n_electrons=1,
reduce_spin=False)
self.assertTrue(isinstance(molecule, MolecularData))
def test_get_interaction_operator_nonmolecular_term(self):
with self.assertRaises(InteractionOperatorError):
get_interaction_operator(FermionOperator('3^ 2 1'))
def test_get_interaction_operator_bad_2body_term(self):
with self.assertRaises(InteractionOperatorError):
get_interaction_operator(FermionOperator('3^ 2 1 0'))
def test_get_interaction_operator_too_few_qubits(self):
with self.assertRaises(ValueError):
get_interaction_operator(FermionOperator('3^ 2^ 1 0'), 3)
def test_get_interaction_operator_bad_input(self):
with self.assertRaises(TypeError):
get_interaction_operator('3')