def setUp(self):
super().setUp()
try:
driver = PyQuanteDriver(molecule=TestDriver.MOLECULE)
except QiskitChemistryError:
self.skipTest('PYQUANTE driver does not appear to be installed')
self.qmolecule = driver.run()
def setUp(self):
try:
driver = PyQuanteDriver(atoms='H .0 .0 .0; H .0 .0 0.735',
units=UnitsType.ANGSTROM,
charge=0,
multiplicity=1,
basis=BasisType.BSTO3G)
except QiskitChemistryError:
self.skipTest('PYQUANTE driver does not appear to be installed')
self.qmolecule = driver.run()
def test_oh_uhf(self):
driver = PyQuanteDriver(atoms=self.OH,
units=UnitsType.ANGSTROM,
charge=0,
multiplicity=2,
basis=BasisType.BSTO3G,
hf_method=HFMethodType.UHF)
result = self._run_driver(driver)
self._assert_energy(result, 'oh')
def test_lih_rohf(self):
driver = PyQuanteDriver(atoms=self.LIH,
units=UnitsType.ANGSTROM,
charge=0,
multiplicity=1,
basis=BasisType.BSTO3G,
hf_method=HFMethodType.ROHF)
result = self._run_driver(driver)
self._assert_energy(result, 'lih')
def get_qubit_op(dist):
driver = PyQuanteDriver(atoms="Li .0 .0 .0; H .0 .0 " + str(dist), units=UnitsType.ANGSTROM,
charge=0)
molecule = driver.run()
freeze_list = [0]
remove_list = [-3, -2]
repulsion_energy = molecule.nuclear_repulsion_energy
num_particles = molecule.num_alpha + molecule.num_beta
num_spin_orbitals = molecule.num_orbitals * 2
remove_list = [x % molecule.num_orbitals for x in remove_list]
freeze_list = [x % molecule.num_orbitals for x in freeze_list]
remove_list = [x - len(freeze_list) for x in remove_list]
remove_list += [x + molecule.num_orbitals - len(freeze_list) for x in remove_list]
freeze_list += [x + molecule.num_orbitals for x in freeze_list]
ferOp = FermionicOperator(h1=molecule.one_body_integrals, h2=molecule.two_body_integrals)
ferOp, energy_shift = ferOp.fermion_mode_freezing(freeze_list)
num_spin_orbitals -= len(freeze_list)
num_particles -= len(freeze_list)
ferOp = ferOp.fermion_mode_elimination(remove_list)
num_spin_orbitals -= len(remove_list)
qubitOp = ferOp.mapping(map_type='parity', threshold=0.00000001)
qubitOp = Z2Symmetries.two_qubit_reduction(qubitOp, num_particles)
shift = energy_shift + repulsion_energy
return qubitOp, num_particles, num_spin_orbitals, shift
def setUp(self):
super().setUp()
try:
PyQuanteDriver(atoms=self.lih)
except QiskitChemistryError:
self.skipTest('PyQuante driver does not appear to be installed')