def test_dmc_est_sampling():
"""Testing the DMC sampling to evaluate several estimators."""
exec_logger.info('Init sampling...')
# TODO: Improve this test.
exec_logger.info('Init VMC sampling...')
vmc_chain_data = vmc_sampling.as_chain(num_steps, vmc_ini_state)
sys_conf_set = vmc_chain_data.confs
ar_ = vmc_chain_data.accept_rate
print(f"Acceptance ratio: {ar_:.5g}")
exec_logger.info('Finished sampling...')
ini_sys_conf_set = sys_conf_set[-128:]
dmc_ini_state = dmc_sampling.build_state(ini_sys_conf_set, ini_ref_energy)
num_modes = 2 * BOSON_NUMBER
ssf_est_spec = mrbp_qmc.dmc.SSFEstSpec(num_modes)
dmc_ssf_sampling = attr.evolve(dmc_sampling, ssf_est_spec=ssf_est_spec)
dmc_es_blocks = dmc_ssf_sampling.blocks(dmc_ini_state,
num_time_steps_block,
burn_in_blocks)
es_blocks: dmc_base.T_SBlocksIter = \
islice(dmc_es_blocks, num_blocks)
exec_logger.info('Init DMC sampling...')
for block in es_blocks:
state_props = block.iter_props
nw_iter = state_props.num_walkers
iter_ssf = block.iter_ssf
# print(state_props)
ssf_block_data = iter_ssf / nw_iter[:, np.newaxis, np.newaxis]
print(ssf_block_data)
# print(nw_iter)
# This helps to catch memory leaks in numba compiled functions.
print(rtsys.get_allocation_stats())
print('---')
exec_logger.info('Finish DMC sampling.')
def test_density_est():
"""Testing the calculation of the density."""
exec_logger.info('Init sampling...')
# TODO: Improve this test.
exec_logger.info('Init VMC sampling...')
vmc_chain_data = vmc_sampling.as_chain(num_steps, vmc_ini_state)
sys_conf_set = vmc_chain_data.confs
ar_ = vmc_chain_data.accept_rate
print(f"Acceptance ratio: {ar_:.5g}")
exec_logger.info('Finished sampling...')
ini_sys_conf_set = sys_conf_set[-128:]
dmc_ini_state = dmc_sampling.build_state(ini_sys_conf_set, ini_ref_energy)
num_bins = SUPERCELL_SIZE * 16
density_est_spec = mrbp_qmc.dmc.DensityEstSpec(num_bins)
dmc_density_sampling = attr.evolve(dmc_sampling,
density_est_spec=density_est_spec)
dmc_es_blocks = dmc_density_sampling.blocks(dmc_ini_state,
num_time_steps_block,
burn_in_blocks)
es_blocks: dmc_base.T_SBlocksIter = \
islice(dmc_es_blocks, num_blocks)
exec_logger.info('Init DMC sampling...')
for block in es_blocks:
state_props = block.iter_props
nw_iter = state_props.num_walkers
iter_density = block.iter_density
print(iter_density.shape)
density_block_data = iter_density / nw_iter[:, np.newaxis, np.newaxis]
print(density_block_data)
# print(nw_iter)
exec_logger.info('Finish DMC sampling.')
def exec(self, model_spec: model.Spec,
sys_conf_set: np.ndarray,
ini_wf_abs_log_set: np.ndarray):
"""
:param model_spec:
:param sys_conf_set: he system configurations used for the
minimization process.
:param ini_wf_abs_log_set: The initial wave function values. Used
to calculate the weights.
:return:
"""
num_sys_confs = self.num_sys_confs
exec_logger.info('Starting wave function optimization...')
exec_logger.info(f'Using {num_sys_confs} configurations to '
f'minimize the variance...')
sys_conf_set = sys_conf_set[-num_sys_confs:]
ini_wf_abs_log_set = ini_wf_abs_log_set[-num_sys_confs:]
optimizer = model.CSWFOptimizer(model_spec,
sys_conf_set,
ini_wf_abs_log_set,
self.ref_energy,
self.use_threads,
self.num_workers,
self.verbose)
opt_result = optimizer.exec()
exec_logger.info('Wave function optimization completed.')
return opt_result
def describe_model_spec(self):
"""
:return:
"""
model_spec = self.model_spec
v_zero = model_spec.lattice_depth
lr = model_spec.lattice_ratio
gn = model_spec.interaction_strength
nop = model_spec.boson_number
sc_size = model_spec.supercell_size
rm = model_spec.tbf_contact_cutoff
exec_logger.info('Multi-Rods system parameters:')
exec_logger.info(f'* Lattice depth: {v_zero / ER:.3G} ER')
exec_logger.info(f'* Lattice ratio: {lr:.3G}')
exec_logger.info(f'* Interaction strength: {gn / ER:.3G} ER')
exec_logger.info(f'* Number of bosons: {nop:d}')
exec_logger.info(f'* Supercell size: {sc_size:.3G} LKP')
exec_logger.info(f'* Variational parameters:')
exec_logger.info(f' * RM: {rm:.3G} LKP')
def exec(self):
"""Execute the application tasks.
:return:
"""
app_spec_set = self.app_spec
len_spec_set = len(app_spec_set)
exec_logger.info(f'Starting the QMC calculations...')
exec_logger.info(f'Starting the execution of a set of '
f'{len_spec_set} QMC calculations...')
for proc_num, app_spec in enumerate(app_spec_set, 1):
exec_logger.info("*** *** ->> ")
exec_logger.info(f'Starting procedure ID{proc_num}...')
# noinspection PyUnusedLocal
result = app_spec.exec()
# print(result)
exec_logger.info(f'Procedure ID{proc_num} completed.')
exec_logger.info("<<- *** ***")
exec_logger.info(f'All the QMC calculations have completed.')