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()