def test_qubits_6_py_lih_cct(self):
""" qubits 6 py lih cct test """
hrfo = HartreeFock(6, 10, [1, 1], 'parity', True, [1, 2])
cct = hrfo.construct_circuit('circuit')
self.assertEqual(cct.qasm(), 'OPENQASM 2.0;\ninclude "qelib1.inc";\nqreg q[6];\n'
'u3(3.14159265358979,0.0,3.14159265358979) q[0];\n'
'u3(3.14159265358979,0.0,3.14159265358979) q[1];\n')
def test_hf_value(self, mapping):
try:
driver = PySCFDriver(atom='Li .0 .0 .0; H .0 .0 1.6',
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis='sto3g')
except QiskitChemistryError:
self.skipTest('PYSCF driver does not appear to be installed')
qmolecule = driver.run()
core = Hamiltonian(transformation=TransformationType.FULL,
qubit_mapping=mapping,
two_qubit_reduction=False,
freeze_core=False,
orbital_reduction=[])
qubit_op, _ = core.run(qmolecule)
qubit_op = op_converter.to_matrix_operator(qubit_op)
hf = HartreeFock(qubit_op.num_qubits,
core.molecule_info['num_orbitals'],
core.molecule_info['num_particles'], mapping.value,
False)
qc = hf.construct_circuit('vector')
hf_energy = qubit_op.evaluate_with_statevector(
qc)[0].real + core._nuclear_repulsion_energy
self.assertAlmostEqual(qmolecule.hf_energy, hf_energy, places=8)
class TestInitialStateHartreeFock(QiskitChemistryTestCase):
def test_qubits_4_jw_h2(self):
self.hf = HartreeFock(4, 4, 2, 'jordan_wigner', False)
cct = self.hf.construct_circuit('vector')
np.testing.assert_array_equal(cct, [
0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0
])
def test_qubits_4_py_h2(self):
self.hf = HartreeFock(4, 4, 2, 'parity', False)
cct = self.hf.construct_circuit('vector')
np.testing.assert_array_equal(cct, [
0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0
])
def test_qubits_4_bk_h2(self):
self.hf = HartreeFock(4, 4, 2, 'bravyi_kitaev', False)
cct = self.hf.construct_circuit('vector')
np.testing.assert_array_equal(cct, [
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0
])
def test_qubits_2_py_h2(self):
self.hf = HartreeFock(2, 4, 2, 'parity', True)
cct = self.hf.construct_circuit('vector')
np.testing.assert_array_equal(cct, [0.0, 1.0, 0.0, 0.0])
def test_qubits_2_py_h2_cct(self):
self.hf = HartreeFock(2, 4, 2, 'parity', True)
cct = self.hf.construct_circuit('circuit')
self.assertEqual(
cct.qasm(), 'OPENQASM 2.0;\ninclude "qelib1.inc";\nqreg q[2];\n'
'u3(3.14159265358979,0.0,3.14159265358979) q[0];\n')
def test_qubits_6_py_lih_cct(self):
self.hf = HartreeFock(6, 10, 2, 'parity', True, [1, 2])
cct = self.hf.construct_circuit('circuit')
self.assertEqual(
cct.qasm(), 'OPENQASM 2.0;\ninclude "qelib1.inc";\nqreg q[6];\n'
'u3(3.14159265358979,0.0,3.14159265358979) q[0];\n'
'u3(3.14159265358979,0.0,3.14159265358979) q[1];\n')
class TestInitialStateHartreeFock(QiskitChemistryTestCase):
def test_qubits_4_jw_h2(self):
self.hf = HartreeFock(4, 4, [1, 1], 'jordan_wigner', False)
cct = self.hf.construct_circuit('vector')
np.testing.assert_array_equal(cct, [
0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0
])
def test_qubits_4_py_h2(self):
self.hf = HartreeFock(4, 4, [1, 1], 'parity', False)
cct = self.hf.construct_circuit('vector')
np.testing.assert_array_equal(cct, [
0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0
])
def test_qubits_4_bk_h2(self):
self.hf = HartreeFock(4, 4, [1, 1], 'bravyi_kitaev', False)
cct = self.hf.construct_circuit('vector')
np.testing.assert_array_equal(cct, [
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0
])
def test_qubits_2_py_h2(self):
self.hf = HartreeFock(2, 4, 2, 'parity', True)
cct = self.hf.construct_circuit('vector')
np.testing.assert_array_equal(cct, [0.0, 1.0, 0.0, 0.0])
def test_qubits_2_py_h2_cct(self):
self.hf = HartreeFock(2, 4, [1, 1], 'parity', True)
cct = self.hf.construct_circuit('circuit')
self.assertEqual(
cct.qasm(), 'OPENQASM 2.0;\ninclude "qelib1.inc";\nqreg q[2];\n'
'u3(3.14159265358979,0.0,3.14159265358979) q[0];\n')
def test_qubits_6_py_lih_cct(self):
self.hf = HartreeFock(6, 10, [1, 1], 'parity', True, [1, 2])
cct = self.hf.construct_circuit('circuit')
self.assertEqual(
cct.qasm(), 'OPENQASM 2.0;\ninclude "qelib1.inc";\nqreg q[6];\n'
'u3(3.14159265358979,0.0,3.14159265358979) q[0];\n'
'u3(3.14159265358979,0.0,3.14159265358979) q[1];\n')
def test_qubits_10_bk_lih_bitstr(self):
self.hf = HartreeFock(10, 10, [1, 1], 'bravyi_kitaev', False)
bitstr = self.hf.bitstr
np.testing.assert_array_equal(
bitstr,
[False, False, False, False, True, False, True, False, True, True])
@parameterized.expand([[QubitMappingType.JORDAN_WIGNER],
[QubitMappingType.PARITY],
[QubitMappingType.BRAVYI_KITAEV]])
def test_hf_value(self, mapping):
try:
driver = PySCFDriver(atom='Li .0 .0 .0; H .0 .0 1.6',
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis='sto3g')
except QiskitChemistryError:
self.skipTest('PYSCF driver does not appear to be installed')
qmolecule = driver.run()
core = Hamiltonian(transformation=TransformationType.FULL,
qubit_mapping=mapping,
two_qubit_reduction=False,
freeze_core=False,
orbital_reduction=[])
qubit_op, _ = core.run(qmolecule)
qubit_op = op_converter.to_matrix_operator(qubit_op)
hf = HartreeFock(qubit_op.num_qubits,
core.molecule_info['num_orbitals'],
core.molecule_info['num_particles'], mapping.value,
False)
qc = hf.construct_circuit('vector')
hf_energy = qubit_op.evaluate_with_statevector(
qc)[0].real + core._nuclear_repulsion_energy
self.assertAlmostEqual(qmolecule.hf_energy, hf_energy, places=8)
def test_qubits_2_py_h2_cct(self):
""" qubits 2 py h2 cct test """
hrfo = HartreeFock(2, 4, [1, 1], 'parity', True)
cct = hrfo.construct_circuit('circuit')
self.assertEqual(cct.qasm(), 'OPENQASM 2.0;\ninclude "qelib1.inc";\nqreg q[2];\n'
'u3(3.14159265358979,0.0,3.14159265358979) q[0];\n')
def test_qubits_2_py_h2(self):
""" qubits 2 py h2 test """
hrfo = HartreeFock(2, 4, 2, 'parity', True)
cct = hrfo.construct_circuit('vector')
np.testing.assert_array_equal(cct, [0.0, 1.0, 0.0, 0.0])
def test_qubits_4_bk_h2(self):
""" qubits 4 bk h2 test """
hrfo = HartreeFock(4, 4, [1, 1], 'bravyi_kitaev', False)
cct = hrfo.construct_circuit('vector')
np.testing.assert_array_equal(cct, [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0])
def test_qubits_4_py_h2(self):
""" qubits 4 py h2 test """
hrfo = HartreeFock(4, 4, [1, 1], 'parity', False)
cct = hrfo.construct_circuit('vector')
np.testing.assert_array_equal(cct, [0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0])
def test_qubits_4_jw_h2(self):
""" qubits 4 jw h2 test """
hrfo = HartreeFock(4, 4, [1, 1], 'jordan_wigner', False)
cct = hrfo.construct_circuit('vector')
np.testing.assert_array_equal(cct, [0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0])