def test_qmolecule_log(self): """Test QMolecule log function.""" qmolecule = FCIDumpDriver( self.get_resource_path("test_driver_fcidump_h2.fcidump", "drivers/fcidumpd")).run() with self.assertLogs("qiskit_nature", level="DEBUG") as _: qmolecule.log()
def setUp(self): super().setUp() self.core_energy = 0.7199 self.num_molecular_orbitals = 2 self.num_electrons = 2 self.spin_number = 0 self.wf_symmetry = 1 self.orb_symmetries = [1, 1] self.mo_onee = [[1.2563, 0.0], [0.0, 0.4719]] self.mo_eri = [0.6757, 0.0, 0.1809, 0.6646, 0.0, 0.6986] try: driver = PySCFDriver( atom="H .0 .0 .0; H .0 .0 0.735", unit=UnitsType.ANGSTROM, charge=0, spin=0, basis="sto3g", ) qmolecule = driver.run() with tempfile.NamedTemporaryFile() as dump: FCIDumpDriver.dump(qmolecule, dump.name) # pylint: disable=import-outside-toplevel from pyscf.tools import fcidump as pyscf_fcidump self.dumped = pyscf_fcidump.read(dump.name) except QiskitNatureError: self.skipTest("PYSCF driver does not appear to be installed.") except ImportError: self.skipTest("PYSCF driver does not appear to be installed.")
def test_qmolecule_log_with_atoms(self): """Test QMolecule log function.""" qmolecule = FCIDumpDriver(self.get_resource_path( 'test_driver_fcidump_h2.fcidump', 'drivers/fcidumpd'), atoms=['H', 'H']).run() with self.assertLogs('qiskit_nature', level='DEBUG') as _: qmolecule.log()
def test_qmolecule_log_with_atoms(self): """Test QMolecule log function.""" qmolecule = FCIDumpDriver( self.get_resource_path("test_driver_fcidump_h2.fcidump", "drivers/second_quantization/fcidumpd"), atoms=["H", "H"], ).run() with self.assertLogs("qiskit_nature", level="DEBUG") as _: qmolecule.log()
def setUp(self): super().setUp() self.nuclear_repulsion_energy = 11.3412 self.num_molecular_orbitals = 6 self.num_alpha = 5 self.num_beta = 4 loaded = np.load(self.get_resource_path("test_driver_fcidump_oh.npz", "drivers/fcidumpd")) self.mo_onee = loaded["mo_onee"] self.mo_onee_b = loaded["mo_onee_b"] self.mo_eri = loaded["mo_eri"] self.mo_eri_ba = loaded["mo_eri_ba"] self.mo_eri_bb = loaded["mo_eri_bb"] driver = FCIDumpDriver( self.get_resource_path("test_driver_fcidump_oh.fcidump", "drivers/fcidumpd") ) self.qmolecule = driver.run()
def test_lih(self): """LiH test""" driver = FCIDumpDriver( self.get_resource_path("test_driver_fcidump_lih.fcidump", "drivers/fcidumpd")) result = self._run_driver(driver) self._assert_energy(result, "lih")
def test_oh_with_atoms(self): """ OH with num_atoms test """ driver = FCIDumpDriver(self.get_resource_path( 'test_driver_fcidump_oh.fcidump', 'drivers/fcidumpd'), atoms=['O', 'H']) result = self._run_driver(driver, freeze_core=True) self._assert_energy(result, 'oh')
def test_oh(self): """ OH test """ driver = FCIDumpDriver( self.get_resource_path('test_driver_fcidump_oh.fcidump', 'drivers/fcidumpd')) result = self._run_driver(driver, freeze_core=False) self._assert_energy(result, 'oh')
def test_lih(self): """ LiH test """ driver = FCIDumpDriver( self.get_resource_path('test_driver_fcidump_lih.fcidump', 'drivers/fcidumpd')) result = self._run_driver(driver) self._assert_energy(result, 'lih')
def test_oh(self): """OH test""" driver = FCIDumpDriver( self.get_resource_path("test_driver_fcidump_oh.fcidump", "drivers/second_quantization/fcidumpd")) result = self._run_driver(driver) self._assert_energy(result, "oh")
def test_lih_with_atoms(self): """ LiH with num_atoms test """ driver = FCIDumpDriver(self.get_resource_path( 'test_driver_fcidump_lih.fcidump', 'drivers/fcidumpd'), atoms=['Li', 'H']) result = self._run_driver(driver, transformers=[FreezeCoreTransformer()]) self._assert_energy(result, 'lih')
def setUp(self): super().setUp() self.nuclear_repulsion_energy = 11.3412 self.num_orbitals = 6 self.num_alpha = 5 self.num_beta = 4 loaded = np.load( self.get_resource_path('test_driver_fcidump_oh.npz', 'drivers/fcidumpd')) self.mo_onee = loaded['mo_onee'] self.mo_onee_b = loaded['mo_onee_b'] self.mo_eri = loaded['mo_eri'] self.mo_eri_ba = loaded['mo_eri_ba'] self.mo_eri_bb = loaded['mo_eri_bb'] driver = FCIDumpDriver( self.get_resource_path('test_driver_fcidump_oh.fcidump', 'drivers/fcidumpd')) self.qmolecule = driver.run()
def setUp(self): super().setUp() self.nuclear_repulsion_energy = 0.7199 self.num_orbitals = 2 self.num_alpha = 1 self.num_beta = 1 self.mo_onee = np.array([[1.2563, 0.0], [0.0, 0.4719]]) self.mo_onee_b = None self.mo_eri = np.array([[[[0.6757, 0.0], [0.0, 0.6646]], [[0.0, 0.1809], [0.1809, 0.0]]], [[[0.0, 0.1809], [0.1809, 0.0]], [[0.6646, 0.0], [0.0, 0.6986]]]]) self.mo_eri_ba = None self.mo_eri_bb = None driver = FCIDumpDriver( self.get_resource_path('test_driver_fcidump_h2.fcidump', 'drivers/fcidumpd')) self.qmolecule = driver.run()
def setUp(self): super().setUp() self.nuclear_repulsion_energy = 0.9924 self.num_molecular_orbitals = 6 self.num_alpha = 2 self.num_beta = 2 loaded = np.load( self.get_resource_path("test_driver_fcidump_lih.npz", "drivers/second_quantization/fcidumpd")) self.mo_onee = loaded["mo_onee"] self.mo_onee_b = None self.mo_eri = loaded["mo_eri"] self.mo_eri_ba = None self.mo_eri_bb = None driver = FCIDumpDriver( self.get_resource_path("test_driver_fcidump_lih.fcidump", "drivers/second_quantization/fcidumpd")) self.qmolecule = driver.run()
def setUp(self): super().setUp() self.nuclear_repulsion_energy = 0.9924 self.num_molecular_orbitals = 6 self.num_alpha = 2 self.num_beta = 2 loaded = np.load( self.get_resource_path('test_driver_fcidump_lih.npz', 'drivers/fcidumpd')) self.mo_onee = loaded['mo_onee'] self.mo_onee_b = None self.mo_eri = loaded['mo_eri'] self.mo_eri_ba = None self.mo_eri_bb = None driver = FCIDumpDriver( self.get_resource_path('test_driver_fcidump_lih.fcidump', 'drivers/fcidumpd')) self.qmolecule = driver.run()
def test_oh_with_atoms(self): """OH with num_atoms test""" driver = FCIDumpDriver( self.get_resource_path("test_driver_fcidump_oh.fcidump", "drivers/second_quantization/fcidumpd"), atoms=["O", "H"], ) result = self._run_driver(driver, transformers=[FreezeCoreTransformer()]) self._assert_energy(result, "oh")
def test_lih_with_atoms(self): """LiH with num_atoms test""" driver = FCIDumpDriver( self.get_resource_path("test_driver_fcidump_lih.fcidump", "drivers/fcidumpd"), atoms=["Li", "H"], ) result = self._run_driver(driver, transformers=[FreezeCoreTransformer()]) self._assert_energy(result, "lih")
def test_oh_freeze_core(self): """ OH freeze core test """ with self.assertLogs('qiskit_nature', level='WARNING') as log: driver = FCIDumpDriver( self.get_resource_path('test_driver_fcidump_oh.fcidump', 'drivers/fcidumpd')) result = self._run_driver(driver, freeze_core=True) self._assert_energy(result, 'oh') warning = 'WARNING:qiskit_nature.drivers.qmolecule:Missing molecule information! ' \ 'Returning empty core orbital list.' self.assertIn(warning, log.output)
def test_oh_freeze_core(self): """OH freeze core test""" with self.assertLogs("qiskit_nature", level="WARNING") as log: driver = FCIDumpDriver( self.get_resource_path("test_driver_fcidump_oh.fcidump", "drivers/second_quantization/fcidumpd")) result = self._run_driver(driver, transformers=[FreezeCoreTransformer()]) self._assert_energy(result, "oh") warning = ( "WARNING:qiskit_nature.drivers.qmolecule:Missing molecule information! " "Returning empty core orbital list.") self.assertIn(warning, log.output)