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)
