Index

A

acoustic_sum_rules (hiphive.ClusterSpace property) add_structure() (hiphive.StructureContainer method) Advanced topics Anharmonic potential energy surfaces

array_to_dense_dict() (in module hiphive.force_constants) assert_acoustic_sum_rules() (hiphive.force_constants.ForceConstants method) atom_list (hiphive.ClusterSpace property) atoms (hiphive.structure_container.FitStructure property)

B

Background Bagging BaseClusterFilter (class in hiphive.cutoffs)

Bayesian parameter estimation BCC Bibliography

C

calculate() (hiphive.calculators.ForceConstantCalculator method) check_label_symmetries() (in module hiphive.force_constants) Class reference ClusterSpace Core components Cutoffs FitStructure ForceConstantCalculator ForceConstantPotential ForceConstants Shell StructureContainer cluster Cluster analysis cluster size cluster space

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) 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

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)

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 Input/output Input/output GPUMD Logging Utilities

G

get_cutoff() (hiphive.cutoffs.Cutoffs method) get_displacements() (in module hiphive.utilities) get_fc_array() (hiphive.force_constants.ForceConstants method) get_fc_dict() (hiphive.force_constants.ForceConstants method) get_fit_data() (hiphive.StructureContainer method)

get_force_constants() (hiphive.ForceConstantPotential method) get_n_dofs_by_order() (hiphive.ClusterSpace method) get_neighbor_shells() (in module hiphive.utilities) get_parameter_indices() (hiphive.ClusterSpace method) Glossary

H

hiphive module hiphive.cutoffs module hiphive.force_constants module

hiphive.self_consistent_phonons module hiphive.utilities module

I

implemented_properties (hiphive.calculators.ForceConstantCalculator attribute) Installation

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

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.cutoffs hiphive.force_constants 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

orbit 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

P

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)

R

RawForceConstants (class in hiphive.force_constants) read() (hiphive.ClusterSpace method) (hiphive.cutoffs.Cutoffs 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_shengBTE() (hiphive.force_constants.ForceConstants class method) Reference calculations regularization Related Codes RMSE rotation_matrices (hiphive.ClusterSpace property) 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) SortedForceConstants (class in hiphive.force_constants) spacegroup (hiphive.ClusterSpace property)

Structure generation, [1] StructureContainer (class in hiphive) sum rules supercell (hiphive.force_constants.ForceConstants property) symbolize_force_constant() (in module hiphive.force_constants) 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.cutoffs.Cutoffs method) (hiphive.force_constants.ForceConstants method) (hiphive.ForceConstantPotential method) (hiphive.structure_container.FitStructure method) (hiphive.StructureContainer method)

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)