Index

A

acoustic_sum_rules (hiphive.ClusterSpace property) add_structure() (hiphive.StructureContainer method) Advanced topics align_supercell() (in module hiphive.core.structure_alignment) Anharmonic potential energy surfaces are_nonpaired_configurations_equal() (in module hiphive.core.structure_alignment)

array_to_dense_dict() (in module hiphive.force_constants) assert_acoustic_sum_rules() (hiphive.force_constants.ForceConstants method) Atom (class in hiphive.core.atoms) atom_list (hiphive.ClusterSpace property) atom_to_spos() (in module hiphive.core.atoms) Atoms (class in hiphive.core.atoms) atoms (hiphive.structure_container.FitStructure property)

B

Bagging BaseClusterFilter (class in hiphive.cutoffs) basis (hiphive.core.atoms.Atoms property) Bayesian parameter estimation

BCC Bibliography BiMap (class in hiphive.core.utilities) build_cluster_space() (in module hiphive.core.cluster_space_builder)

C

calculate() (hiphive.calculators.ForceConstantCalculator method) check_label_symmetries() (in module hiphive.force_constants) Class reference ClusterSpace Core components Cutoffs FitStructure ForceConstantCalculator ForceConstantModel ForceConstantPotential ForceConstants Shell StructureContainer cluster Cluster analysis cluster size cluster space cluster_indices (hiphive.core.orbits.OrientationFamily attribute) cluster_list (hiphive.ClusterSpace property)

cluster_space (hiphive.StructureContainer property) clusters (hiphive.force_constants.ForceConstants property) ClusterSpace (class in hiphive) compute_energy_and_forces() (hiphive.calculators.ForceConstantCalculator method) compute_gamma_frequencies() (hiphive.force_constants.ForceConstants method) constraint_vectors_compress_mode (in module hiphive.core.config) constraint_vectors_simplify_before_compress (in module hiphive.core.config) constraint_vectors_simplify_before_solve (in module hiphive.core.config) constraint_vectors_solve_mode (in module hiphive.core.config) Credits cross validation crystal symmetry operation cutoff cutoff_matrix (hiphive.cutoffs.Cutoffs property) CutoffMaximumBody (class in hiphive.cutoffs) Cutoffs (class in hiphive.cutoffs) cutoffs (hiphive.ClusterSpace property) Cutoffs and cluster filters CV

D

data_shape (hiphive.StructureContainer property) delete_all_structures() (hiphive.StructureContainer method)

dense_dict_to_sparse_dict() (in module hiphive.force_constants) DFT displacements (hiphive.structure_container.FitStructure property)

E

Effective harmonic models eigensymmetries (hiphive.core.orbits.Orbit attribute) eigentensor_compress_before_solve (in module hiphive.core.config) eigentensor_compress_mode (in module hiphive.core.config) eigentensor_simplify_before_compress (in module hiphive.core.config) eigentensor_simplify_before_last_compress (in module hiphive.core.config)

eigentensor_simplify_before_solve (in module hiphive.core.config) eigentensor_solve_mode (in module hiphive.core.config) eigentensors (hiphive.core.orbits.Orbit attribute) enforce_rotational_sum_rules() (in module hiphive.core.rotational_constraints) estimate_maximum_cutoff() (in module hiphive.cutoffs) extract_parameters() (in module hiphive.utilities)

F

FAQ FCC Feature selection find_permutation() (in module hiphive.utilities) fit_matrix (hiphive.structure_container.FitStructure property) FitStructure (class in hiphive.structure_container) Force constant potential construction Force constant sensing Force constants Force constants comparison Force constants IO ForceConstantCalculator (class in hiphive.calculators) ForceConstantModel (class in hiphive.force_constant_model)

ForceConstantPotential (class in hiphive) ForceConstants (class in hiphive.force_constants) forces (hiphive.structure_container.FitStructure property) from_arrays() (hiphive.force_constants.ForceConstants class method) from_dense_dict() (hiphive.force_constants.ForceConstants class method) from_sparse_dict() (hiphive.force_constants.ForceConstants class method) Function reference Core components GPUMD IO Logging Phono3py IO Phonopy IO ShengBTE IO Utilities

G

get_clusters() (in module hiphive.core.clusters) get_cutoff() (hiphive.cutoffs.Cutoffs method) get_displacements() (in module hiphive.utilities) get_energy_fit_vector() (hiphive.force_constant_model.ForceConstantModel method) get_fc_array() (hiphive.force_constants.ForceConstants method) get_fc_dict() (hiphive.force_constants.ForceConstants method) get_fcs_sensing() (hiphive.force_constant_model.ForceConstantModel method) get_fit_data() (hiphive.StructureContainer method) get_fit_matrix() (hiphive.force_constant_model.ForceConstantModel method) get_force_constants() (hiphive.force_constant_model.ForceConstantModel method) (hiphive.ForceConstantPotential method)

get_forces() (hiphive.force_constant_model.ForceConstantModel method) get_geometrical_radius() (in module hiphive.core.orbits) get_maximum_distance() (in module hiphive.core.orbits) get_n_dofs_by_order() (hiphive.ClusterSpace method) get_neighbor_shells() (in module hiphive.utilities) get_orbits() (in module hiphive.core.orbits) get_parameter_indices() (hiphive.ClusterSpace method) get_primitive_cell() (in module hiphive.core.structure_alignment) Glossary

H

hiphive module hiphive.core.atoms module hiphive.core.cluster_space_builder module hiphive.core.clusters module hiphive.core.config module hiphive.core.orbits module hiphive.core.rotational_constraints module hiphive.core.structure_alignment module hiphive.core.tensors module

hiphive.core.translational_constraints module hiphive.cutoffs module hiphive.force_constant_model module hiphive.force_constants module hiphive.input_output.gpumd module hiphive.input_output.phonopy module hiphive.input_output.shengBTE module hiphive.self_consistent_phonons module hiphive.utilities module

I

implemented_properties (hiphive.calculators.ForceConstantCalculator attribute) Installation integer_tolerance (in module hiphive.core.config)

Interface with scikit-learn irreducible parameters is_cutoff_allowed() (in module hiphive.cutoffs) is_rotation() (in module hiphive.core.structure_alignment)

L

Learning curve

length_scale (hiphive.ClusterSpace property)

M

max_cutoff (hiphive.cutoffs.Cutoffs property) max_nbody (hiphive.cutoffs.Cutoffs property) max_nbody_cutoff() (hiphive.cutoffs.Cutoffs method) max_nbody_order() (hiphive.cutoffs.Cutoffs method) max_order (hiphive.cutoffs.Cutoffs property) metadata (hiphive.ForceConstantPotential property) module hiphive hiphive.core.atoms hiphive.core.cluster_space_builder hiphive.core.clusters hiphive.core.config hiphive.core.orbits hiphive.core.rotational_constraints hiphive.core.structure_alignment hiphive.core.tensors hiphive.core.translational_constraints hiphive.cutoffs hiphive.force_constant_model hiphive.force_constants hiphive.input_output.gpumd hiphive.input_output.phonopy hiphive.input_output.shengBTE hiphive.self_consistent_phonons hiphive.utilities

Molecular dynamics simulations

N

n_atoms (hiphive.force_constants.ForceConstants property) n_dofs (hiphive.ClusterSpace property)

NAC nbodies (hiphive.cutoffs.Cutoffs property)

O

offset (hiphive.core.atoms.Atom property) orbit Orbit (class in hiphive.core.orbits) orbit_data (hiphive.ClusterSpace property) (hiphive.ForceConstantPotential property) orbits (hiphive.ClusterSpace property)

orders (hiphive.cutoffs.Cutoffs property) (hiphive.force_constants.RawForceConstants property) (hiphive.force_constants.SortedForceConstants property) orientation family orientation_families (hiphive.core.orbits.Orbit attribute) OrientationFamily (class in hiphive.core.orbits)

P

parameters (hiphive.force_constant_model.ForceConstantModel property) permutation_indices (hiphive.core.orbits.OrientationFamily attribute) permutations (hiphive.ClusterSpace property) Phonon lifetimes prepare_structure() (in module hiphive.utilities) prepare_structures() (in module hiphive.utilities) Preparing reference data

primitive_structure (hiphive.ClusterSpace property) (hiphive.ForceConstantPotential property) print_force_constant() (hiphive.force_constants.ForceConstants method) print_orbits() (hiphive.ClusterSpace method) print_tables() (hiphive.ClusterSpace method) (hiphive.ForceConstantPotential method) prototype_index (hiphive.core.orbits.Orbit property)

R

RawForceConstants (class in hiphive.force_constants) read() (hiphive.ClusterSpace method) (hiphive.core.atoms.Atoms static method) (hiphive.core.orbits.Orbit static method) (hiphive.core.orbits.OrientationFamily static method) (hiphive.cutoffs.Cutoffs method) (hiphive.force_constant_model.ForceConstantModel static method) (hiphive.force_constants.ForceConstants class method) (hiphive.ForceConstantPotential static method) (hiphive.structure_container.FitStructure static method) (hiphive.StructureContainer static method) read_phono3py() (hiphive.force_constants.ForceConstants class method) read_phonopy() (hiphive.force_constants.ForceConstants class method)

read_phonopy_fc2() (in module hiphive.input_output.phonopy) read_phonopy_fc3() (in module hiphive.input_output.phonopy) read_shengBTE() (hiphive.force_constants.ForceConstants class method) read_shengBTE_fc3() (in module hiphive.input_output.shengBTE) Reference calculations regularization relate_structures() (in module hiphive.core.structure_alignment) Related Codes RMSE rotate_atoms() (in module hiphive.core.structure_alignment) rotate_tensor() (in module hiphive.core.tensors) rotation_matrices (hiphive.ClusterSpace property) rotation_to_cart_coord() (in module hiphive.core.tensors) Rotational sum rules, [1]

S

Self-consistent phonons, [1] self_consistent_harmonic_model() (in module hiphive.self_consistent_phonons) Sensitivity analysis setup() (hiphive.cutoffs.BaseClusterFilter method) Shell (class in hiphive.utilities) site (hiphive.core.atoms.Atom property) SortedForceConstants (class in hiphive.force_constants) spacegroup (hiphive.ClusterSpace property) spos_to_atom() (in module hiphive.core.atoms)

Structure generation, [1] StructureContainer (class in hiphive) sum rules sum_rule_constraint_mode (in module hiphive.core.config) sum_rule_constraint_simplify (in module hiphive.core.config) supercell (hiphive.force_constants.ForceConstants property) symbolize_force_constant() (in module hiphive.force_constants) symmetry_index (hiphive.core.orbits.OrientationFamily attribute) symprec (hiphive.ClusterSpace property) (hiphive.ForceConstantPotential property)

T

Thermal properties in the harmonic approximation to_filename_tag() (hiphive.cutoffs.Cutoffs method)

translation_vectors (hiphive.ClusterSpace property) Tutorial

W

Workflow write() (hiphive.ClusterSpace method) (hiphive.core.atoms.Atoms method) (hiphive.core.orbits.Orbit method) (hiphive.core.orbits.OrientationFamily method) (hiphive.cutoffs.Cutoffs method) (hiphive.force_constant_model.ForceConstantModel method) (hiphive.force_constants.ForceConstants method) (hiphive.ForceConstantPotential method) (hiphive.structure_container.FitStructure method) (hiphive.StructureContainer method)

write_fcp_txt() (in module hiphive.input_output.gpumd) write_fcs_gpumd() (in module hiphive.input_output.gpumd) write_phonopy_fc2() (in module hiphive.input_output.phonopy) write_phonopy_fc3() (in module hiphive.input_output.phonopy) write_r0() (in module hiphive.input_output.gpumd) write_shengBTE_fc3() (in module hiphive.input_output.shengBTE) write_to_GPUMD() (hiphive.force_constants.SortedForceConstants method) write_to_phono3py() (hiphive.force_constants.ForceConstants method) write_to_phonopy() (hiphive.force_constants.ForceConstants method) write_to_shengBTE() (hiphive.force_constants.ForceConstants method) wyckoff_sites (hiphive.ClusterSpace property)