def test_to_hdf5(self):
"""Test to_hdf5."""
random = np.random.rand(2, 2, 2, 2)
ints = TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(random, random, random, random))
with tempfile.TemporaryFile() as tmp_file:
with h5py.File(tmp_file, "w") as file:
ints.to_hdf5(file)
def test_from_hdf5(self):
"""Test from_hdf5."""
random = np.random.rand(2, 2, 2, 2)
ints = TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(random, random, random, random))
with tempfile.TemporaryFile() as tmp_file:
with h5py.File(tmp_file, "w") as file:
ints.to_hdf5(file)
with h5py.File(tmp_file, "r") as file:
new_ints = TwoBodyElectronicIntegrals.from_hdf5(
file["TwoBodyElectronicIntegrals"])
self.assertEqual(ints, new_ints)
