Index A | B | C | D | E | F | G | H | I | L | M | N | O | P | R | S | T | U | V | W A active_sites (Sublattice attribute), [1] active_sublattices (Ensemble property) add_data_indices() (StructureWrangler method) add_entry() (StructureWrangler method) add_external_term() (ClusterSubspace method) add_mcusher() (Composite method) add_processor() (CompositeProcessor method) add_properties() (StructureWrangler method) add_weights() (StructureWrangler method) anneal() (Sampler method) append_entries() (StructureWrangler method) as_dict() (Cluster method) (ClusterDecompositionProcessor method) (ClusterExpansion method) (ClusterSubspace method) (CompositeProcessor method) (DiscreteBasis method) (Ensemble method) (EwaldProcessor method) (EwaldTerm method) (Orbit method) (PottsSubspace method) (SiteSpace method) (StandardBasis method) (StructureWrangler method) (Sublattice method) assign_ids() (Cluster method) (Orbit method) auxiliary_variables (PeriodicGroundStateSolver property) available_bias_types() (in module smol.moca.kernel.bias) available_indices (StructureWrangler property) available_properties (StructureWrangler property) available_site_basis_sets() (in module smol.cofe.space.basis) available_step_types() (in module smol.moca.kernel.mcusher) available_weights (StructureWrangler property) B basis_arrays (Orbit property) basis_factory() (in module smol.cofe.space.basis) basis_orthogonal (ClusterSubspace property) (Orbit property) basis_orthonormal (ClusterSubspace property) (Orbit property) basis_type (ClusterSubspace property) (Orbit property) BasisIterator (class in smol.cofe.space.basis) bin_size (WangLandau property) bit_combo_multiplicities (Orbit property) bit_combos (Orbit property) bits (Orbit attribute) C canonicals (PeriodicGroundStateSolver property) centroid (Cluster attribute) (Cluster property) change_site_bases() (ClusterSubspace method) change_subspace() (StructureWrangler method) ChebyshevIterator (class in smol.cofe.space.basis) chemical_potentials (Ensemble attribute) clear_samples() (Sampler method) Cluster (class in smol.cofe.space.cluster) cluster_interaction_tensors (ClusterExpansion property) cluster_interactions_from_structure() (ClusterExpansion method) cluster_permutations (Orbit property) cluster_ratio (LocalEvalData attribute) cluster_subspace (ClusterExpansion property) (StructureWrangler property) cluster_symops (Orbit property) ClusterDecompositionProcessor (class in smol.moca.processor.expansion) ClusterExpansion (class in smol.cofe.expansion) ClusterExpansionProcessor (class in smol.moca.processor.expansion) clusters (Orbit property) ClusterSubspace (class in smol.cofe.space.clusterspace) codes (SiteSpace property) coefficients (ClusterExpansion attribute) coefs (ClusterExpansionProcessor attribute) Composite (class in smol.moca.kernel.mcusher) CompositeProcessor (class in smol.moca.processor.composite) composition (SiteSpace property) (Sublattice property) composition_select() (in module smol.cofe.wrangling.select) compute_bias() (FugacityBias method) (MCBias method) (SquareChargeBias method) (SquareHyperplaneBias method) compute_bias_change() (FugacityBias method) (MCBias method) compute_feature_vector() (ClusterDecompositionProcessor method) (ClusterExpansionProcessor method) (CompositeProcessor method) (Ensemble method) (EwaldProcessor method) compute_feature_vector_change() (ClusterDecompositionProcessor method) (ClusterExpansionProcessor method) (CompositeProcessor method) (Ensemble method) (EwaldProcessor method) compute_initial_trace() (WangLandau method) compute_log_priori_factor() (TableFlip method) compute_property() (CompositeProcessor method) (EwaldProcessor method) compute_property_change() (CompositeProcessor method) (EwaldProcessor method) constraints (PeriodicGroundStateSolver property) copy() (Cluster method) (ClusterExpansion method) (ClusterSubspace method) corr_from_structure() (ClusterSubspace method) correlation_tensors (Orbit property) cos_f() (in module smol.cofe.space.basis) cutoffs (ClusterSubspace property) D data_indices() (StructureWrangler method) diameter (Cluster property) DiscreteBasis (class in smol.cofe.space.basis) dos (WangLandau property) E eci (ClusterExpansion property) eci_orbit_ids (ClusterExpansion property) effective_cluster_weights (ClusterExpansion property) efficiency() (Sampler method) encode_domain() (in module smol.cofe.space.basis) encoding (Sublattice attribute), [1] Ensemble (class in smol.moca.ensemble) entries (StructureWrangler property) entropy (WangLandau property) enumerate_supercell_matrices() (in module smol.capp.generate.enumerate) estimator_name (RegressionData attribute) evaluator (ClusterSubspace property) (LocalEvalData attribute) ewald_matrix (EwaldProcessor property) ewald_summation (EwaldProcessor property) ewald_term_options (EwaldTerm attribute) EwaldProcessor (class in smol.moca.processor.ewald) EwaldTerm (class in smol.cofe.extern.ewald) expansion_structure (ClusterExpansion property) (ClusterSubspace property) external_terms (ClusterSubspace property) F feature_distance (SQS attribute) feature_matrix (ClusterExpansion property) (RegressionData attribute) (StructureWrangler property) flat_correlation_tensors (Orbit property) flat_tensor_indices (Orbit property) flavor (BasisIterator attribute), [1] (ChebyshevIterator attribute) (IndicatorIterator attribute) (LegendreIterator attribute) (NumpyPolyIterator attribute) (PolynomialIterator attribute) (SinusoidIterator attribute) Flip (class in smol.moca.kernel.mcusher) frac_coords (Cluster attribute) (Cluster property) from_cluster_expansion() (Ensemble class method) from_cutoffs() (ClusterSubspace class method) (PottsSubspace class method) from_dict() (Cluster class method) (ClusterDecompositionProcessor class method) (ClusterExpansion class method) (ClusterExpansionProcessor class method) (ClusterSubspace class method) (CompositeProcessor class method) (DiscreteBasis class method) (Ensemble class method) (EwaldProcessor class method) (EwaldTerm class method) (IndicatorBasis class method) (Orbit class method) (PottsSubspace class method) (SiteSpace class method) (StandardBasis class method) (StructureWrangler class method) (Sublattice class method) from_ensemble() (Sampler class method) from_file() (Cluster class method) from_object() (RegressionData class method) from_sites() (Cluster class method) from_sklearn() (RegressionData class method) from_str() (Cluster class method) fugacity_fractions (FugacityBias property) FugacityBias (class in smol.moca.kernel.bias) full_row_rank_select() (in module smol.cofe.wrangling.select) function_array (DiscreteBasis property) (StandardBasis property) function_hierarchy() (ClusterSubspace method) function_inds_by_size (ClusterSubspace property) function_inds_from_cutoffs() (ClusterSubspace method) function_orbit_ids (ClusterSubspace property) function_ordering_multiplicities (ClusterSubspace property) function_total_multiplicities (ClusterSubspace property) G gaussian_select() (in module smol.cofe.wrangling.select) gen_orbit_list() (ClusterSubspace method) generate() (StochasticSQSGenerator method) generate_random_ordered_occupancy() (in module smol.capp.generate.random) get_aliased_orbits() (ClusterSubspace method) get_allowed_species() (in module smol.cofe.space.domain) get_condition_number() (StructureWrangler method) get_constant_features() (StructureWrangler method) get_distance() (Cluster method) get_duplicate_corr_indices() (StructureWrangler method) get_ewald_matrix() (EwaldTerm method) get_ewald_occu() (EwaldTerm static method) get_ewald_structure() (EwaldTerm static method) get_feature_matrix_orbit_rank() (StructureWrangler method) get_feature_matrix_rank() (StructureWrangler method) get_function_decoration() (PottsSubspace method) get_gram_matrix() (StructureWrangler method) get_matching_corr_duplicate_indices() (StructureWrangler method) get_orbit_decorations() (PottsSubspace method) get_orbit_indices() (ClusterSubspace method) get_property_vector() (StructureWrangler method) get_similarity_matrix() (StructureWrangler method) get_site_spaces() (in module smol.cofe.space.domain) get_species() (in module smol.cofe.space.domain) get_sub_function_ids() (ClusterSubspace method) get_sub_orbits() (ClusterSubspace method) get_weights() (StructureWrangler method) ground_state_energy (PeriodicGroundStateSolver property) ground_state_occupancy (PeriodicGroundStateSolver property) ground_state_solution (PeriodicGroundStateSolver property) ground_state_structure (PeriodicGroundStateSolver property) H histogram (WangLandau property) I id (Cluster attribute) indicator() (in module smol.cofe.space.basis) IndicatorBasis (class in smol.cofe.space.basis) IndicatorIterator (class in smol.cofe.space.basis) indices (LocalEvalData attribute) indices_in_auxiliary_products (PeriodicGroundStateSolver property) is_active (Sublattice property) is_orthogonal (DiscreteBasis property) is_orthonormal (DiscreteBasis property) is_sub_orbit() (Orbit method) L lattice (Cluster attribute) (Cluster property) (Orbit attribute) LegendreIterator (class in smol.cofe.space.basis) levels (WangLandau property) load_work() (in module smol.io) LocalEvalData (class in smol.moca.processor.expansion) M max_ewald_energy_indices() (in module smol.cofe.wrangling.tools) MCBias (class in smol.moca.kernel.bias) mcbias_factory() (in module smol.moca.kernel.bias) mckernels (Sampler property) mcusher_factory() (in module smol.moca.kernel.mcusher) mcushers (Composite property) measure_array (DiscreteBasis property) measure_vector (DiscreteBasis property) metadata (ClusterExpansion attribute) (StructureWrangler property) Metropolis (class in smol.moca.kernel.metropolis) mod_factor (WangLandau property) module smol.capp.generate.enumerate smol.capp.generate.groundstate.upper_bound.solver smol.capp.generate.random smol.capp.generate.special.sqs smol.cofe.extern.ewald smol.cofe.space.basis smol.cofe.space.cluster smol.cofe.space.domain smol.cofe.space.orbit smol.cofe.wrangling.select smol.cofe.wrangling.tools smol.cofe.wrangling.wrangler smol.io smol.moca.ensemble smol.moca.kernel.bias smol.moca.kernel.mcusher smol.moca.kernel.metropolis smol.moca.kernel.random smol.moca.kernel.wanglandau smol.moca.processor.composite smol.moca.processor.ewald smol.moca.processor.expansion smol.moca.sublattice module (RegressionData attribute) MulticellMetropolis (class in smol.moca.kernel.metropolis) multiplicity (Orbit property) MultiStep (class in smol.moca.kernel.mcusher) N natural_parameters (Ensemble property) num_clusters (ClusterSubspace attribute) num_corr_functions (ClusterExpansionProcessor attribute) (ClusterSubspace attribute) num_energy_coefs (Ensemble property) num_features (StructureWrangler property) num_functions_per_orbit (ClusterSubspace property) num_orbits (ClusterSubspace attribute) num_prims_from_matrix() (ClusterSubspace static method) num_sites (Ensemble property) num_structures (StructureWrangler property) num_threads (ClusterDecompositionProcessor attribute) (ClusterExpansionProcessor attribute) (ClusterSubspace attribute) (LocalEvalData attribute) num_threads_full (ClusterDecompositionProcessor attribute) (ClusterExpansionProcessor attribute) NumpyPolyIterator (class in smol.cofe.space.basis) O objective_function (PeriodicGroundStateSolver property) occupancy_from_structure() (ClusterSubspace method) occupancy_strings (StructureWrangler property) Orbit (class in smol.cofe.space.orbit) orbit_hierarchy() (ClusterSubspace method) orbit_multiplicities (ClusterSubspace property) orbits (ClusterSubspace property) orbits_by_cutoffs() (ClusterSubspace method) orbits_by_diameter (ClusterSubspace property) orbits_by_size (ClusterSubspace property) orbits_from_cutoffs() (ClusterSubspace method) orthonormalization_array (StandardBasis property) orthonormalize() (StandardBasis method) P parameters (RegressionData attribute) PeriodicGroundStateSolver (class in smol.capp.generate.groundstate.upper_bound.solver) PolynomialIterator (class in smol.cofe.space.basis) polyval (ChebyshevIterator property) (LegendreIterator property) (NumpyPolyIterator property) (PolynomialIterator property) PottsSubspace (class in smol.cofe.space.clusterspace) predict() (ClusterExpansion method) problem (PeriodicGroundStateSolver property) process_entry() (StructureWrangler method) processor (Ensemble property) processors (CompositeProcessor property) property_vector (RegressionData attribute) propose_step() (Composite method) (Flip method) (MultiStep method) (Swap method) (TableFlip method) prune() (ClusterExpansion method) R radius (Cluster property) refine_structure() (ClusterSubspace method) refined_structures (StructureWrangler property) RegressionData (class in smol.cofe.expansion) remove_all_data() (StructureWrangler method) remove_bit_combo() (Orbit method) remove_bit_combos_by_inds() (Orbit method) remove_corr_functions() (ClusterSubspace method) remove_entry() (StructureWrangler method) remove_orbits() (ClusterSubspace method) remove_properties() (StructureWrangler method) reset() (PeriodicGroundStateSolver method) reset_bases() (Orbit method) reset_restricted_sites() (Ensemble method) (Sublattice method) restrict_sites() (Ensemble method) (Sublattice method) restricted_sites (Ensemble property) (Sublattice property) rotate() (StandardBasis method) rotate_site_basis() (ClusterSubspace method) rotation_array (Orbit property) (StandardBasis property) run() (Sampler method) S sample() (Sampler method) Sampler (class in smol.moca.sampler.sampler) sampler (StochasticSQSGenerator property) samples (Sampler property) save_work() (in module smol.io) scmatrix_from_structure() (ClusterSubspace method) score (SQS attribute) seeds (Sampler property) set_aux_state() (WangLandau method) setup_sample() (Sampler method) sin_f() (in module smol.cofe.space.basis) sinusoid_factory() (in module smol.cofe.space.basis) SinusoidIterator (class in smol.cofe.space.basis) site_bases (Orbit attribute) site_index (LocalEvalData attribute) site_rotation_matrix (ClusterSubspace property) site_space (DiscreteBasis property) (Sublattice attribute), [1] site_spaces (Orbit property) sites (Cluster property) (Sublattice attribute), [1] SiteSpace (class in smol.cofe.space.domain) sizes (StructureWrangler property) smol.capp.generate.enumerate module smol.capp.generate.groundstate.upper_bound.solver module smol.capp.generate.random module smol.capp.generate.special.sqs module smol.cofe.extern.ewald module smol.cofe.space.basis module smol.cofe.space.cluster module smol.cofe.space.domain module smol.cofe.space.orbit module smol.cofe.wrangling.select module smol.cofe.wrangling.tools module smol.cofe.wrangling.wrangler module smol.io module smol.moca.ensemble module smol.moca.kernel.bias module smol.moca.kernel.mcusher module smol.moca.kernel.metropolis module smol.moca.kernel.random module smol.moca.kernel.wanglandau module smol.moca.processor.composite module smol.moca.processor.ewald module smol.moca.processor.expansion module smol.moca.sublattice module solve() (PeriodicGroundStateSolver method) species (DiscreteBasis property) (Ensemble property) (Sublattice property) split_by_species() (Sublattice method) split_sublattice_by_species() (Ensemble method) SQS (class in smol.capp.generate.special.sqs) SquareChargeBias (class in smol.moca.kernel.bias) SquareHyperplaneBias (class in smol.moca.kernel.bias) StandardBasis (class in smol.cofe.space.basis) StochasticSQSGenerator (class in smol.capp.generate.special.sqs) structure (ClusterExpansion property) (ClusterSubspace property) (PeriodicGroundStateSolver property) (SQS attribute) structure_site_mapping() (ClusterSubspace method) structure_site_mappings (StructureWrangler property) structure_symops (Orbit attribute) structures (StructureWrangler property) StructureWrangler (class in smol.cofe.wrangling.wrangler) sub_orbit_mappings() (Orbit method) Sublattice (class in smol.moca.sublattice) sublattice_probabilities (MultiStep property) sublattices (Ensemble property) (MCBias attribute) (PeriodicGroundStateSolver property) supercell_matrices (StructureWrangler property) supercell_matrix (SQS attribute) supercell_orbit_mappings() (ClusterSubspace method) Swap (class in smol.moca.kernel.mcusher) symops (ClusterSubspace attribute) system_size (Ensemble property) T TableFlip (class in smol.moca.kernel.mcusher) temperature (MulticellMetropolis property) thermo_boundaries (Ensemble attribute) to() (Cluster method) transform_site_bases() (Orbit method) U UniformlyRandom (class in smol.moca.kernel.random) unique_corr_vector_indices() (in module smol.cofe.wrangling.tools) update_features() (StructureWrangler method) V Vacancy (class in smol.cofe.space.domain) valid_bias (Metropolis attribute) (MulticellMetropolis attribute) (UniformlyRandom attribute) (WangLandau attribute) valid_mcushers (Metropolis attribute) (MulticellMetropolis attribute) (UniformlyRandom attribute) (WangLandau attribute) value_from_occupancy() (EwaldTerm method) variable_indices (PeriodicGroundStateSolver property) variables (PeriodicGroundStateSolver property) W WangLandau (class in smol.moca.kernel.wanglandau) weight (Composite property) weights_energy_above_composition() (in module smol.cofe.wrangling.tools) weights_energy_above_hull() (in module smol.cofe.wrangling.tools)