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()