def test_freezing_core(self):
cfg_mgr = ConfigurationManager()
pyscf_cfg = OrderedDict([('atom', 'H .0 .0 -1.160518; Li .0 .0 0.386839'),
('unit', 'Angstrom'), ('charge', 0),
('spin', 0), ('basis', 'sto3g')])
section = {}
section['properties'] = pyscf_cfg
driver = cfg_mgr.get_driver_instance('PYSCF')
molecule = driver.run(section)
fer_op = FermionicOperator(h1=molecule.one_body_integrals,
h2=molecule.two_body_integrals)
fer_op, energy_shift = fer_op.fermion_mode_freezing([0, 6])
gt = -7.8187092970493755
diff = abs(energy_shift - gt)
self.assertLess(diff, 1e-6)
cfg_mgr = ConfigurationManager()
pyscf_cfg = OrderedDict([('atom', 'H .0 .0 .0; Na .0 .0 1.888'), ('unit', 'Angstrom'),
('charge', 0), ('spin', 0), ('basis', 'sto3g')])
section = {}
section['properties'] = pyscf_cfg
driver = cfg_mgr.get_driver_instance('PYSCF')
molecule = driver.run(section)
fer_op = FermionicOperator(h1=molecule.one_body_integrals,
h2=molecule.two_body_integrals)
fer_op, energy_shift = fer_op.fermion_mode_freezing([0, 1, 2, 3, 4, 10, 11, 12, 13, 14])
gt = -162.58414559586748
diff = abs(energy_shift - gt)
self.assertLess(diff, 1e-6)
def test_freezing_core(self):
driver = PySCFDriver(atom='H .0 .0 -1.160518; Li .0 .0 0.386839',
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis='sto3g')
molecule = driver.run()
fer_op = FermionicOperator(h1=molecule.one_body_integrals,
h2=molecule.two_body_integrals)
fer_op, energy_shift = fer_op.fermion_mode_freezing([0, 6])
gt = -7.8187092970493755
diff = abs(energy_shift - gt)
self.assertLess(diff, 1e-6)
driver = PySCFDriver(atom='H .0 .0 .0; Na .0 .0 1.888',
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis='sto3g')
molecule = driver.run()
fer_op = FermionicOperator(h1=molecule.one_body_integrals,
h2=molecule.two_body_integrals)
fer_op, energy_shift = fer_op.fermion_mode_freezing(
[0, 1, 2, 3, 4, 10, 11, 12, 13, 14])
gt = -162.58414559586748
diff = abs(energy_shift - gt)
self.assertLess(diff, 1e-6)