Index

A

accept_change() (icet.tools.ConstituentStrain method) (mchammer.calculators.ClusterExpansionCalculator method) (mchammer.calculators.ConstituentStrainCalculator method) (mchammer.calculators.TargetVectorCalculator method) active_sublattices (icet.core.sublattices.Sublattices property) add_constraint() (icet.tools.constraints.Constraints method) Advanced topics Cluster vectors Customizing cluster spaces Data container Hybrid ensembles Local symmetries Mapping structures Merging orbits Parallel Monte Carlo simulations Special quasirandom structures Structure enumeration Structure mapping

allowed_permutations (core.orbit.Orbit property) allowed_species (icet.core.sublattices.Sublattices property) analyze_data() (in module mchammer.data_analysis) (mchammer.DataContainer method) append() (mchammer.DataContainer method) (mchammer.WangLandauDataContainer method) apply_observer() (mchammer.DataContainer method) (mchammer.WangLandauDataContainer method) as_list (icet.ClusterSpace property) assert_occupation_is_allowed() (icet.core.sublattices.Sublattices method) assert_structure_compatibility() (icet.ClusterSpace method) attach_observer() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) (mchammer.ensembles.WangLandauEnsemble method)

B

Background BCC Bibliography boltzmann_constant (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property)

C

calculate_change() (mchammer.calculators.ClusterExpansionCalculator method) (mchammer.calculators.ConstituentStrainCalculator method) calculate_total() (mchammer.calculators.ClusterExpansionCalculator method) (mchammer.calculators.ConstituentStrainCalculator method) (mchammer.calculators.TargetVectorCalculator method) calculator (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) CanonicalAnnealing (class in mchammer.ensembles) CanonicalEnsemble (class in mchammer.ensembles) CE CEs chemical_potentials (mchammer.ensembles.SemiGrandCanonicalEnsemble property) chemical_symbols (icet.ClusterSpace property) Class reference BinaryShortRangeOrderObserver CanonicalAnnealing CanonicalEnsemble ClusterExpansion ClusterExpansionCalculator ClusterExpansionObserver ClusterSpace Constituent strain ConstituentStrainCalculator ConstituentStrainObserver Constraints Convex hull Core DataContainer Ground state finder HybridEnsemble Other structure tools SemiGrandCanonicalEnsemble SiteOccupancyObserver Special structures SQS generation Structure containers Structure enumeration StructureFactorObserver TargetVectorCalculator Tools User interface; icet User interface; mchammer VCSGCEnsemble WangLandauDataContainer WangLandauEnsemble Wyckoff sites

cluster Cluster expansion Construction Formalism cluster expansion cluster size cluster space cluster_expansion (mchammer.calculators.ClusterExpansionCalculator property) (mchammer.calculators.ConstituentStrainCalculator property) ClusterExpansionCalculator (class in mchammer.calculators) clusters (core.orbit.Orbit property) ClusterSpace (class in icet) compare_cluster_vectors() (in module mchammer.calculators) concentrations (icet.tools.ConvexHull attribute) ConfigurationManager (class in mchammer) ConstituentStrain (class in icet.tools) ConstituentStrainCalculator (class in mchammer.calculators) Constraints (class in icet.tools.constraints) converged (mchammer.ensembles.WangLandauEnsemble property) ConvexHull (class in icet.tools) copy() (icet.ClusterSpace method) Credits crystal symmetry operation cutoff cutoffs (icet.ClusterSpace property)

D

data (mchammer.DataContainer property) (mchammer.WangLandauDataContainer property) data_container (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) DataContainer (class in mchammer) DFT dimensions (icet.tools.ConvexHull attribute) do_canonical_swap() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method)

do_sgc_flip() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) do_thermodynamic_swap() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) do_vcsgc_flip() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) DOS

E

ECI ECIs energies (icet.tools.ConvexHull attribute) ensemble_parameters (mchammer.DataContainer property) (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) (mchammer.WangLandauDataContainer property)

enumerate_structures() (in module icet.tools) enumerate_supercells() (in module icet.tools) estimated_ground_state (mchammer.ensembles.CanonicalAnnealing property) estimated_ground_state_potential (mchammer.ensembles.CanonicalAnnealing property) Examples Constituent strain Generate training structures Thermodynamic-integration and temperature-integration simulations Training of CE Wang-Landau simulations extract_low_energy_structures() (icet.tools.ConvexHull method)

F

FAQ FCC fill_factor (mchammer.ensembles.WangLandauEnsemble property) (mchammer.WangLandauDataContainer property) fill_factor_history (mchammer.ensembles.WangLandauEnsemble property) (mchammer.WangLandauDataContainer property) fill_factor_limit (mchammer.ensembles.WangLandauEnsemble property) flatness_check_interval (mchammer.ensembles.WangLandauEnsemble property) flatness_limit (mchammer.ensembles.WangLandauEnsemble property) fractional_position_tolerance (icet.ClusterSpace property) Function reference ClusterExpansion ClusterExpansionCalculator ClusterSpace Constituent strain ConstituentStrainCalculator Constraints Convex hull Ground state finder Other structure tools Special structures SQS generation Structure containers Structure enumeration Structure mapping TargetVectorCalculator Tools User interface; icet User interface; mchammer Wyckoff sites

G

generate_sqs() (in module icet.tools.structure_generation) generate_sqs_by_enumeration() (in module icet.tools.structure_generation) generate_sqs_from_supercells() (in module icet.tools.structure_generation) generate_target_structure() (in module icet.tools.structure_generation) generate_target_structure_from_supercells() (in module icet.tools.structure_generation) get() (mchammer.DataContainer method) (mchammer.WangLandauDataContainer method) get_allowed_numbers_on_site() (icet.core.sublattices.Sublattices method) get_allowed_symbols_on_site() (icet.core.sublattices.Sublattices method) get_autocorrelation_function() (in module mchammer.data_analysis) get_average() (mchammer.DataContainer method) get_average_cluster_vectors_wl() (in module mchammer.data_containers) get_average_observables_wl() (in module mchammer.data_containers) get_bins_for_parallel_simulations() (in module mchammer.ensembles.wang_landau_ensemble) get_cluster_counts() (core.orbit.Orbit method) (core.orbit_list.OrbitList method) get_cluster_vector() (icet.ClusterSpace method) get_concentration() (icet.tools.ConstituentStrain method) get_constituent_strain() (icet.tools.ConstituentStrain method) get_constituent_strain_change() (icet.tools.ConstituentStrain method) get_coordinates_of_representative_cluster() (icet.ClusterSpace method) get_correlation_length() (in module mchammer.data_analysis) get_density_of_states_wl() (in module mchammer.data_containers) get_energy_at_convex_hull() (icet.tools.ConvexHull method) get_entropy() (mchammer.WangLandauDataContainer method) get_error_estimate() (in module mchammer.data_analysis)

get_flip_state() (mchammer.ConfigurationManager method) get_free_energy_temperature_integration() (in module mchammer.free_energy_tools) get_free_energy_thermodynamic_integration() (in module mchammer.free_energy_tools) get_ground_state() (icet.tools.ground_state_finder.GroundStateFinder method) get_histogram() (mchammer.WangLandauDataContainer method) get_mixing_energy_constraints() (in module icet.tools.constraints) get_occupations_on_sublattice() (mchammer.ConfigurationManager method) get_possible_orbit_occupations() (icet.ClusterSpace method) get_primitive_structure() (in module icet.tools) get_random_sublattice_index() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) (mchammer.ensembles.WangLandauEnsemble method) get_sublattice_index_from_site_index() (icet.core.sublattices.Sublattices method) get_sublattice_sites() (icet.core.sublattices.Sublattices method) get_sublattices() (icet.ClusterSpace method) get_supercell_orbit_list() (core.orbit_list.OrbitList method) get_swapped_state() (mchammer.ConfigurationManager method) get_trajectory() (mchammer.DataContainer method) (mchammer.WangLandauDataContainer method) get_transformation_matrix() (in module icet.tools.variable_transformation) get_wyckoff_sites() (in module icet.tools) Glossary GroundStateFinder (class in icet.tools.ground_state_finder)

H

HybridEnsemble (class in mchammer.ensembles)

I

icet module icet.tools.constituent_strain_helper_functions module icet.tools.constraints module icet.tools.structure_generation module

icet.tools.variable_transformation module inactive_sublattices (icet.core.sublattices.Sublattices property) Installation inverse_transform() (icet.tools.constraints.Constraints method) is_supercell_self_interacting() (icet.ClusterSpace method) is_swap_possible() (mchammer.ConfigurationManager method)

K

kappa (mchammer.ensembles.VCSGCEnsemble property)

KPoint (class in icet.tools.constituent_strain)

M

map_structure_to_reference() (in module icet.tools) MC mchammer.calculators module mchammer.data_analysis module mchammer.ensembles module mchammer.observers module MCS MCSs merge_orbits() (icet.ClusterSpace method) metadata (mchammer.DataContainer property) (mchammer.WangLandauDataContainer property) model (icet.tools.ground_state_finder.GroundStateFinder property) module icet icet.tools.constituent_strain_helper_functions icet.tools.constraints icet.tools.structure_generation icet.tools.variable_transformation mchammer.calculators mchammer.data_analysis mchammer.ensembles mchammer.observers

Monte Carlo Calculators Canonical ensemble, [1] Cluster expansion calculator Cluster expansion observer Constituent strain calculator Constituent strain observer Data container data container Ensembles Hybrid ensemble Observers Semi-grand canonical ensemble Short-range order observer Site occupancy observer Structure factor observer Target vector calculator Variance-constrained semi-grand canonical ensemble Wang-Landau data container Wang-Landau ensemble

N

n_steps (mchammer.ensembles.CanonicalAnnealing property)

number_of_orbits_by_order (icet.ClusterSpace property)

O

observables (mchammer.DataContainer property) (mchammer.WangLandauDataContainer property) observer_interval (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) observers (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property)

occupations (mchammer.ConfigurationManager property) occupy_structure_randomly() (in module icet.tools.structure_generation) optimization_status (icet.tools.ground_state_finder.GroundStateFinder property) orbit Orbit (class in core.orbit) orbit_list (icet.ClusterSpace property) OrbitList (class in core.orbit_list) order (core.orbit.Orbit property)

P

phis (mchammer.ensembles.VCSGCEnsemble property) position_tolerance (icet.ClusterSpace property) primitive_structure (core.orbit_list.OrbitList property) (icet.ClusterSpace property)

probabilities (mchammer.ensembles.HybridEnsemble property) Publications

R

radius (core.orbit.Orbit property) random_seed (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) read() (icet.ClusterSpace static method) (mchammer.DataContainer class method) (mchammer.WangLandauDataContainer class method)

redlich_kister() (in module icet.tools.constituent_strain_helper_functions) redlich_kister_vector() (in module icet.tools.constituent_strain_helper_functions) representative_cluster (core.orbit.Orbit property) run() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) (mchammer.ensembles.WangLandauEnsemble method)

S

SemiGrandCanonicalEnsemble (class in mchammer.ensembles) space_group (icet.ClusterSpace property) SQS step (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) structure (mchammer.ConfigurationManager property) (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property)

structure_selection_annealing() (in module icet.tools.training_set_generation) structures (icet.tools.ConvexHull attribute) Sublattice (class in icet.core.sublattices) Sublattices (class in icet.core.sublattices) sublattices (mchammer.calculators.ClusterExpansionCalculator property) (mchammer.calculators.ConstituentStrainCalculator property) (mchammer.calculators.TargetVectorCalculator property) (mchammer.ConfigurationManager property) (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) symbol (icet.core.sublattices.Sublattice property) symprec (icet.ClusterSpace property)

T

T_start (mchammer.ensembles.CanonicalAnnealing property) T_stop (mchammer.ensembles.CanonicalAnnealing property) TargetVectorCalculator (class in mchammer.calculators) temperature (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) ThermodynamicIntegrationEnsemble (class in mchammer.ensembles) to_dataframe() (icet.ClusterSpace method)

transform() (icet.tools.constraints.Constraints method) transform_parameters() (in module icet.tools.variable_transformation) translate() (core.orbit.Orbit method) trial_steps_per_ensemble (mchammer.ensembles.HybridEnsemble property) Tutorial Analyze ECIs Analyzing Monte Carlo simulations Compare with target data Constructing a cluster expansion Enumerate structures Monte Carlo simulations

U

update_occupations() (mchammer.ConfigurationManager method) (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) (mchammer.ensembles.WangLandauEnsemble method)

user_tag (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property)

V

VCSGCEnsemble (class in mchammer.ensembles)

W

WangLandauDataContainer (class in mchammer) WangLandauEnsemble (class in mchammer.ensembles) WL Workflow write() (icet.ClusterSpace method) (mchammer.DataContainer method) (mchammer.WangLandauDataContainer method)

write_data_container() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) (mchammer.ensembles.WangLandauEnsemble method)