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 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()
