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/second_quantization/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/second_quantization/fcidumpd"))
self.driver_result = driver.run()
def setUp(self):
super().setUp()
self.nuclear_repulsion_energy = 0.7199
self.num_molecular_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/second_quantization/fcidumpd"))
self.driver_result = driver.run()