npl.monte_carlo package

Subpackages

npl.monte_carlo.ensembles package

Submodules

npl.monte_carlo.monte_carlo module

npl.monte_carlo.monte_carlo.mc_run(beta, max_steps, start_particle, energy_calculator, local_feature_classifier)[source]

npl.monte_carlo.monte_carlo.run_monte_carlo_for_adsorbates(beta, max_steps, start_particle, adsorbates_energy, n_adsorbates)[source]

npl.monte_carlo.monte_carlo.run_monte_carlo_ordering_adsorbates(beta, max_steps, start_particle, ordering_energy_calculator, adsorbates_energy_calculator, n_adsorbates, local_feature_classifier)[source]

npl.monte_carlo.monte_carlo.setup_monte_carlo(start_particle, energy_calculator, local_feature_classifier)[source]

npl.monte_carlo.monte_carlo.update_atomic_features(exchanges, local_env_calculator, local_feature_classifier, particle)[source]

npl.monte_carlo.monte_carlo_etop module

npl.monte_carlo.monte_carlo_etop.features_to_update(start_particle, exchanges)[source]

npl.monte_carlo.monte_carlo_etop.run_monte_carlo(temperature, max_steps, start_particle, energy_calculator, feature_classifier)[source]

npl.monte_carlo.monte_carlo_etop.setup_monte_carlo(start_particle, energy_calculator, feature_classifier)[source]

npl.monte_carlo.monte_carlo_global_features module

npl.monte_carlo.monte_carlo_global_features.run_monte_carlo(beta, max_steps, start_particle, energy_calculator, feature_classifier)[source]

npl.monte_carlo.monte_carlo_global_features.setup_monte_carlo(start_particle, energy_calculator, feature_classifier)[source]

npl.monte_carlo.random_exchange_operator module

class npl.monte_carlo.random_exchange_operator.RandomExchangeOperator(p_geometric)[source]

Bases: object

bind_adsorbates(particle, n_adsorbates)[source]

bind_particle(particle)[source]

coupled_random_exchange(particle)[source]

random_adsorbate_migration(particle)[source]

random_exchange(particle)[source]

npl.monte_carlo.random_exchange_operator_etop module

class npl.monte_carlo.random_exchange_operator_etop.RandomExchangeOperatorExtended(p_geometric)[source]

Bases: RandomExchangeOperator

bind_particle(particle)[source]

get_swap_porbability(symbols_indices)[source]

random_exchange(particle)[source]

Module contents

npl.monte_carlo.mc_run(beta, max_steps, start_particle, energy_calculator, local_feature_classifier)[source]

npl.monte_carlo.run_monte_carlo(temperature, max_steps, start_particle, energy_calculator, feature_classifier)[source]