Index

B

B2 (C++ class) B2::B2 (C++ function), [1], [2] B2::compute_struc (C++ function) B2::cutoff_function (C++ member) B2::cutoff_hyps (C++ member) B2::cutoff_pointer (C++ member) B2::cutoffs (C++ member)

B2::descriptor_name (C++ member) B2::descriptor_settings (C++ member) B2::radial_basis (C++ member) B2::radial_hyps (C++ member) B2::radial_pointer (C++ member) B2::return_json (C++ function) B2::write_to_file (C++ function)

C

ClusterDescriptor (C++ class) ClusterDescriptor::add_all_clusters (C++ function) ClusterDescriptor::add_clusters (C++ function) ClusterDescriptor::add_clusters_by_type (C++ function) ClusterDescriptor::ClusterDescriptor (C++ function), [1], [2], [3] ClusterDescriptor::cumulative_type_count (C++ member) ClusterDescriptor::cutoff_values (C++ member)

ClusterDescriptor::descriptor_norms (C++ member) ClusterDescriptor::descriptors (C++ member) ClusterDescriptor::initialize_cluster (C++ function) ClusterDescriptor::n_clusters (C++ member) ClusterDescriptor::n_clusters_by_type (C++ member) ClusterDescriptor::n_descriptors (C++ member) ClusterDescriptor::n_types (C++ member)

D

Descriptor (C++ class) Descriptor::compute_struc (C++ function) Descriptor::Descriptor (C++ function) Descriptor::descriptor_name (C++ member) Descriptor::return_json (C++ function) Descriptor::write_to_file (C++ function) Descriptor::~Descriptor (C++ function) DescriptorValues (C++ class) DescriptorValues::atom_indices (C++ member) DescriptorValues::cumulative_neighbor_counts (C++ member) DescriptorValues::cumulative_type_count (C++ member) DescriptorValues::cutoff_dervs (C++ member) DescriptorValues::cutoff_values (C++ member) DescriptorValues::descriptor_force_dervs (C++ member)

DescriptorValues::descriptor_force_dots (C++ member) DescriptorValues::descriptor_norms (C++ member) DescriptorValues::descriptors (C++ member) DescriptorValues::DescriptorValues (C++ function) DescriptorValues::n_atoms (C++ member) DescriptorValues::n_clusters (C++ member) DescriptorValues::n_clusters_by_type (C++ member) DescriptorValues::n_descriptors (C++ member) DescriptorValues::n_neighbors_by_type (C++ member) DescriptorValues::n_types (C++ member) DescriptorValues::neighbor_coordinates (C++ member) DescriptorValues::neighbor_counts (C++ member) DescriptorValues::neighbor_indices (C++ member) DescriptorValues::volume (C++ member)

K

Kernel (C++ class) Kernel::compute_mapping_coefficients (C++ function) Kernel::compute_varmap_coefficients (C++ function) Kernel::envs_envs (C++ function) Kernel::envs_envs_grad (C++ function) Kernel::envs_struc (C++ function) Kernel::envs_struc_grad (C++ function) Kernel::Kernel (C++ function), [1] Kernel::kernel_hyperparameters (C++ member)

Kernel::kernel_name (C++ member) Kernel::Kuf_grad (C++ function) Kernel::Kuu_grad (C++ function) Kernel::return_json (C++ function) Kernel::self_kernel_struc (C++ function) Kernel::set_hyperparameters (C++ function) Kernel::struc_struc (C++ function) Kernel::write_info (C++ function) Kernel::~Kernel (C++ function)

N

NormalizedDotProduct (C++ class) NormalizedDotProduct::compute_map_coeff_pow1 (C++ function) NormalizedDotProduct::compute_map_coeff_pow2 (C++ function) NormalizedDotProduct::compute_mapping_coefficients (C++ function) NormalizedDotProduct::compute_varmap_coefficients (C++ function) NormalizedDotProduct::envs_envs (C++ function) NormalizedDotProduct::envs_envs_grad (C++ function) NormalizedDotProduct::envs_struc (C++ function) NormalizedDotProduct::envs_struc_grad (C++ function) NormalizedDotProduct::kernel_name (C++ member)

NormalizedDotProduct::Kuf_grad (C++ function) NormalizedDotProduct::Kuu_grad (C++ function) NormalizedDotProduct::NormalizedDotProduct (C++ function), [1] NormalizedDotProduct::power (C++ member) NormalizedDotProduct::self_kernel_struc (C++ function) NormalizedDotProduct::set_hyperparameters (C++ function) NormalizedDotProduct::sig2 (C++ member) NormalizedDotProduct::sigma (C++ member) NormalizedDotProduct::struc_struc (C++ function) NormalizedDotProduct::write_info (C++ function)

S

SparseGP (C++ class) SparseGP::add_all_environments (C++ function) SparseGP::add_random_environments (C++ function) SparseGP::add_specific_environments (C++ function) SparseGP::add_training_structure (C++ function) SparseGP::add_uncertain_environments (C++ function) SparseGP::alpha (C++ member) SparseGP::complexity_penalty (C++ member) SparseGP::compute_cluster_uncertainties (C++ function) SparseGP::compute_dKnK (C++ function) SparseGP::compute_KnK (C++ function) SparseGP::compute_likelihood (C++ function) SparseGP::compute_likelihood_gradient (C++ function) SparseGP::compute_likelihood_gradient_stable (C++ function) SparseGP::compute_likelihood_stable (C++ function) SparseGP::constant_term (C++ member) SparseGP::data_fit (C++ member) SparseGP::e_noise_one (C++ member) SparseGP::energy_noise (C++ member) SparseGP::f_noise_one (C++ member) SparseGP::force_noise (C++ member) SparseGP::from_json (C++ function) SparseGP::hyperparameters (C++ member) SparseGP::initialize_sparse_descriptors (C++ function) SparseGP::kernels (C++ member) SparseGP::KnK_e (C++ member) SparseGP::KnK_f (C++ member) SparseGP::KnK_s (C++ member) SparseGP::Kuf (C++ member) SparseGP::Kuf_e_noise_Kfu (C++ member) SparseGP::Kuf_f_noise_Kfu (C++ member) SparseGP::Kuf_kernels (C++ member) SparseGP::Kuf_s_noise_Kfu (C++ member) SparseGP::Kuu (C++ member) SparseGP::Kuu_inverse (C++ member) SparseGP::Kuu_jitter (C++ member) SparseGP::Kuu_kernels (C++ member) SparseGP::L_diag (C++ member) SparseGP::L_inv (C++ member) SparseGP::label_count (C++ member) SparseGP::likelihood_gradient (C++ member) SparseGP::log_marginal_likelihood (C++ member) SparseGP::n_energy_labels (C++ member) SparseGP::n_force_labels (C++ member) SparseGP::n_kernels (C++ member) SparseGP::n_labels (C++ member) SparseGP::n_sparse (C++ member) SparseGP::n_stress_labels (C++ member) SparseGP::n_strucs (C++ member) SparseGP::noise_vector (C++ member) SparseGP::precompute_KnK (C++ function) SparseGP::predict_DTC (C++ function) SparseGP::predict_local_uncertainties (C++ function) SparseGP::predict_mean (C++ function) SparseGP::predict_SOR (C++ function) SparseGP::R_inv (C++ member) SparseGP::R_inv_diag (C++ member)

SparseGP::s_noise_one (C++ member) SparseGP::set_hyperparameters (C++ function) SparseGP::Sigma (C++ member) SparseGP::sort_clusters_by_uncertainty (C++ function) SparseGP::sparse_descriptors (C++ member) SparseGP::sparse_indices (C++ member) SparseGP::SparseGP (C++ function), [1] SparseGP::stack_Kuf (C++ function) SparseGP::stack_Kuu (C++ function) SparseGP::stress_noise (C++ member) SparseGP::trace_term (C++ member) SparseGP::training_atom_indices (C++ member) SparseGP::training_structures (C++ member) SparseGP::update_Kuf (C++ function) SparseGP::update_Kuu (C++ function) SparseGP::update_matrices_QR (C++ function) SparseGP::varmap_coeffs (C++ member) SparseGP::write_L_inverse (C++ function) SparseGP::write_mapping_coefficients (C++ function) SparseGP::write_sparse_descriptors (C++ function) SparseGP::write_varmap_coefficients (C++ function) SparseGP::y (C++ member) Structure (C++ class) Structure::cell (C++ member) Structure::cell_dot (C++ member) Structure::cell_dot_inverse (C++ member) Structure::cell_transpose (C++ member) Structure::cell_transpose_inverse (C++ member) Structure::compute_descriptors (C++ function) Structure::compute_neighbors (C++ function) Structure::cumulative_neighbor_count (C++ member) Structure::cutoff (C++ member) Structure::descriptor_calculators (C++ member) Structure::descriptors (C++ member) Structure::energy (C++ member) Structure::forces (C++ member) Structure::from_json (C++ function) Structure::get_single_sweep_cutoff (C++ function) Structure::local_uncertainties (C++ member) Structure::mean_contributions (C++ member) Structure::mean_efs (C++ member) Structure::n_neighbors (C++ member) Structure::neighbor_count (C++ member) Structure::neighbor_species (C++ member) Structure::noa (C++ member) Structure::positions (C++ member) Structure::relative_positions (C++ member) Structure::single_sweep_cutoff (C++ member) Structure::species (C++ member) Structure::stresses (C++ member) Structure::Structure (C++ function), [1], [2] Structure::structure_indices (C++ member) Structure::sweep (C++ member) Structure::variance_efs (C++ member) Structure::volume (C++ member) Structure::wrap_positions (C++ function) Structure::wrapped_positions (C++ member)