def test_unsupported_method(self, driver_type):
"""test unsupported methods"""
for method in [MethodType.RKS, MethodType.ROKS, MethodType.UKS]:
driver = ElectronicStructureMoleculeDriver(
self._molecule, basis="sto3g", method=method, driver_type=driver_type
)
with self.assertRaises(UnsupportMethodError):
_ = driver.run()
def test_driver(self, config):
"""test driver"""
driver_type, hf_energy = config
driver = ElectronicStructureMoleculeDriver(
self._molecule, basis="sto3g", driver_type=driver_type
)
driver_result = driver.run()
electronic_energy = cast(ElectronicEnergy, driver_result.get_property(ElectronicEnergy))
self.assertAlmostEqual(electronic_energy.reference_energy, hf_energy, places=5)
def test_invalid_kwarg(self):
"""test invalid kwarg"""
driver = ElectronicStructureMoleculeDriver(
self._molecule,
basis="sto3g",
driver_type=ElectronicStructureDriverType.PYSCF,
driver_kwargs={"max_cycle": 0},
)
with self.assertRaises(ValueError):
_ = driver.run()
def test_unsupported_method(self, driver_type):
"""test unsupported methods"""
for method in [MethodType.RKS, MethodType.ROKS, MethodType.UKS]:
driver = ElectronicStructureMoleculeDriver(
self._molecule, basis="sto3g", method=method, driver_type=driver_type
)
with self.assertRaises(UnsupportMethodError):
try:
_ = driver.run()
except MissingOptionalLibraryError as ex:
self.skipTest(str(ex))
def test_driver(self, config):
"""test driver"""
driver_type, hf_energy = config
driver = ElectronicStructureMoleculeDriver(
self._molecule, basis="sto3g", driver_type=driver_type
)
try:
driver_result = driver.run()
except MissingOptionalLibraryError as ex:
self.skipTest(str(ex))
electronic_energy = cast(ElectronicEnergy, driver_result.get_property(ElectronicEnergy))
self.assertAlmostEqual(electronic_energy.reference_energy, hf_energy, places=5)
def setUp(self):
super().setUp()
driver = ElectronicStructureMoleculeDriver(
TestDriver.MOLECULE,
driver_type=ElectronicStructureDriverType.PSI4)
self.driver_result = driver.run()