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",
)
driver_result = driver.run()
with tempfile.NamedTemporaryFile() as dump:
FCIDumpDriver.dump(driver_result, 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_zmatrix(self):
"""Check z-matrix input"""
atom = "H; H 1 1.0"
driver = PySCFDriver(atom=atom, unit=UnitsType.ANGSTROM, charge=0, spin=0, basis="sto3g")
driver_result = driver.run()
electronic_energy = cast(ElectronicEnergy, driver_result.get_property(ElectronicEnergy))
self.assertAlmostEqual(electronic_energy.reference_energy, -1.0661086493179366, places=5)
def test_list_atom(self):
"""Check input with list of strings"""
atom = ["H 0 0 0", "H 0 0 1"]
driver = PySCFDriver(atom=atom, unit=UnitsType.ANGSTROM, charge=0, spin=0, basis="sto3g")
driver_result = driver.run()
electronic_energy = cast(ElectronicEnergy, driver_result.get_property(ElectronicEnergy))
self.assertAlmostEqual(electronic_energy.reference_energy, -1.0661086493179366, places=5)
def test_h4(self):
"""Test for H4 chain"""
atom = "H 0 0 0; H 0 0 1; H 0 0 2; H 0 0 3"
driver = PySCFDriver(atom=atom, unit=UnitsType.ANGSTROM, charge=0, spin=0, basis="sto3g")
driver_result = driver.run()
electronic_energy = cast(ElectronicEnergy, driver_result.get_property(ElectronicEnergy))
self.assertAlmostEqual(electronic_energy.reference_energy, -2.09854593699776, places=5)
def test_h3(self):
"""Test for H3 chain, see also https://github.com/Qiskit/qiskit-aqua/issues/1148."""
atom = "H 0 0 0; H 0 0 1; H 0 0 2"
driver = PySCFDriver(atom=atom, unit=UnitsType.ANGSTROM, charge=0, spin=1, basis="sto3g")
driver_result = driver.run()
electronic_energy = cast(ElectronicEnergy, driver_result.get_property(ElectronicEnergy))
self.assertAlmostEqual(electronic_energy.reference_energy, -1.523996200246108, places=5)
def setUp(self):
super().setUp()
driver = PySCFDriver(
atom="H .0 .0 .0; H .0 .0 0.735",
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis="sto3g",
)
self.driver_result = driver.run()