def test_jordan_wigner(self):
core = get_chemistry_operator_instance('hamiltonian')
hamiltonian_cfg = OrderedDict([('name', 'hamiltonian'),
('transformation', 'full'),
('qubit_mapping', 'jordan_wigner'),
('two_qubit_reduction', False),
('freeze_core', False),
('orbital_reduction', [])])
core.init_params(hamiltonian_cfg)
input_object = core.run(self.qmolecule)
self._validate_vars(core)
self._validate_info(core)
self._validate_input_object(input_object)
def test_output(self):
core = get_chemistry_operator_instance('hamiltonian')
hamiltonian_cfg = OrderedDict([('name', 'hamiltonian'),
('transformation', 'full'),
('qubit_mapping', 'parity'),
('two_qubit_reduction', True),
('freeze_core', False),
('orbital_reduction', [])])
core.init_params(hamiltonian_cfg)
input_object = core.run(self.qmolecule)
self._validate_vars(core)
self._validate_info(core, actual_two_qubit_reduction=True)
self._validate_input_object(input_object, num_qubits=2, num_paulis=5)
def test_freeze_core_all_reduction_ph(self):
core = get_chemistry_operator_instance('hamiltonian')
hamiltonian_cfg = OrderedDict([
('name', 'hamiltonian'),
('transformation', 'particle_hole'),
('qubit_mapping', 'parity'),
('two_qubit_reduction', True),
('freeze_core', True),
('orbital_reduction', [-2, -1])
])
core.init_params(hamiltonian_cfg)
input_object = core.run(self.qmolecule)
self._validate_vars(core, energy_shift=-7.7962196, ph_energy_shift=-1.05785247)
self._validate_info(core, num_particles=2, num_orbitals=6, actual_two_qubit_reduction=True)
self._validate_input_object(input_object, num_qubits=4, num_paulis=52)
def test_freeze_core_orb_reduction(self):
core = get_chemistry_operator_instance('hamiltonian')
hamiltonian_cfg = OrderedDict([
('name', 'hamiltonian'),
('transformation', 'full'),
('qubit_mapping', 'parity'),
('two_qubit_reduction', False),
('freeze_core', True),
('orbital_reduction', [-3, -2])
])
core.init_params(hamiltonian_cfg)
input_object = core.run(self.qmolecule)
self._validate_vars(core, energy_shift=-7.7962196)
self._validate_info(core, num_particles=2, num_orbitals=6)
self._validate_input_object(input_object, num_qubits=6, num_paulis=118)
def test_orbital_reduction(
self
): # Remove virtual orbital just for test purposes (not sensible!)
core = get_chemistry_operator_instance('hamiltonian')
hamiltonian_cfg = OrderedDict([('name', 'hamiltonian'),
('transformation', 'full'),
('qubit_mapping', 'jordan_wigner'),
('two_qubit_reduction', False),
('freeze_core', False),
('orbital_reduction', [-1])])
core.init_params(hamiltonian_cfg)
input_object = core.run(self.qmolecule)
self._validate_vars(core)
self._validate_info(core, num_orbitals=2)
self._validate_input_object(input_object, num_qubits=2, num_paulis=4)
def setUp(self):
cfg_mgr = ConfigurationManager()
hdf5_cfg = OrderedDict([
('hdf5_input', 'test/test_driver_hdf5.hdf5')
])
section = {'properties': hdf5_cfg}
driver = cfg_mgr.get_driver_instance('HDF5')
self.qmolecule = driver.run(section)
core = get_chemistry_operator_instance('hamiltonian')
hamiltonian_cfg = OrderedDict([
('name', 'hamiltonian'),
('transformation', 'full'),
('qubit_mapping', 'parity'),
('two_qubit_reduction', True),
('freeze_core', False),
('orbital_reduction', [])
])
core.init_params(hamiltonian_cfg)
self.algo_input = core.run(self.qmolecule)
self.reference_energy = -1.857275027031588
def _run_driver_from_parser(self, p, save_json_algo_file):
if p is None:
raise ACQUAChemistryError("Missing parser")
p.validate_merge_defaults()
#logger.debug('ALgorithm Input Schema: {}'.format(json.dumps(p.to_JSON(), sort_keys=True, indent=4)))
experiment_name = "-- no &NAME section found --"
if InputParser.NAME in p.get_section_names():
name_sect = p.get_section(InputParser.NAME)
if 'data' in name_sect:
experiment_name = name_sect['data']
logger.info('Running chemistry problem from input file: {}'.format(
p.get_filename()))
logger.info('Experiment description: {}'.format(
experiment_name.rstrip()))
driver_name = p.get_section_property(InputParser.DRIVER,
InputParser.NAME)
if driver_name is None:
raise ACQUAChemistryError(
'Property "{0}" missing in section "{1}"'.format(
InputParser.NAME, InputParser.DRIVER))
hdf5_file = p.get_section_property(InputParser.DRIVER,
ACQUAChemistry.KEY_HDF5_OUTPUT)
section = p.get_section(driver_name)
if 'data' not in section:
raise ACQUAChemistryError(
'Property "data" missing in section "{0}"'.format(driver_name))
if driver_name not in self._configuration_mgr.module_names:
raise ACQUAChemistryError(
'Driver "{0}" missing in local drivers'.format(driver_name))
work_path = None
input_file = p.get_filename()
if input_file is not None:
work_path = os.path.dirname(os.path.realpath(input_file))
driver = self._configuration_mgr.get_driver_instance(driver_name)
driver.work_path = work_path
molecule = driver.run(section)
if work_path is not None and hdf5_file is not None and not os.path.isabs(
hdf5_file):
hdf5_file = os.path.abspath(os.path.join(work_path, hdf5_file))
molecule.log()
if hdf5_file is not None:
molecule._origin_driver_name = driver_name
molecule._origin_driver_config = section['data']
molecule.save(hdf5_file)
text = "HDF5 file saved '{}'".format(hdf5_file)
logger.info(text)
if not save_json_algo_file:
logger.info('Run ended with hdf5 file saved.')
return ACQUAChemistry._DRIVER_RUN_TO_HDF5, text
# Run the Hamiltonian to process the QMolecule and get an input for algorithms
self._core = get_chemistry_operator_instance(
p.get_section_property(InputParser.OPERATOR, InputParser.NAME))
self._core.init_params(p.get_section_properties(InputParser.OPERATOR))
input_object = self._core.run(molecule)
logger.debug('Core computed substitution variables {}'.format(
self._core.molecule_info))
result = p.process_substitutions(self._core.molecule_info)
logger.debug('Substitutions {}'.format(result))
params = {}
for section_name, section in p.get_sections().items():
if section_name == InputParser.NAME or \
section_name == InputParser.DRIVER or \
section_name == driver_name.lower() or \
section_name == InputParser.OPERATOR or \
'properties' not in section:
continue
params[section_name] = copy.deepcopy(section['properties'])
if InputParser.PROBLEM == section_name and \
InputParser.ENABLE_SUBSTITUTIONS in params[section_name]:
del params[section_name][InputParser.ENABLE_SUBSTITUTIONS]
return ACQUAChemistry._DRIVER_RUN_TO_ALGO_INPUT, params, input_object
