Index

A

add_file() (in module flare.io.output) add_one_env() (flare.bffs.gp.gp.GaussianProcess method) add_stream() (in module flare.io.output) adjust_cutoffs() (flare.bffs.gp.gp.GaussianProcess method) all_separate_groups() (flare.utils.parameter_helper.ParameterHelper method) append_atom_lists() (in module flare.io.otf_parser)

as_dict() (flare.bffs.gp.gp.GaussianProcess method) (flare.bffs.mgp.mgp.MappedGaussianProcess method) (flare.descriptors.env.AtomicEnvironment method) (flare.utils.parameter_helper.ParameterHelper method) as_str() (flare.descriptors.env.AtomicEnvironment method) AtomicEnvironment (class in flare.descriptors.env)

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) backup() (flare.md.lammps.LAMMPS_MD method) backward_arguments() (flare.bffs.gp.gp.GaussianProcess static method) backward_attributes() (flare.bffs.gp.gp.GaussianProcess static method)

C

calculate() (flare.bffs.gp.calculator.FLARE_Calculator method) (flare.bffs.sgp.calculator.SGP_Calculator method) (flare.md.fake.FakeDFT method) (flare.md.lammps.LAMMPS_MOD method) check_instantiation() (flare.bffs.gp.gp.GaussianProcess method) check_L_alpha() (flare.bffs.gp.gp.GaussianProcess method) check_sgp_match() (in module flare.md.lammps) 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) compute_matrices() (flare.bffs.gp.gp.GaussianProcess method) compute_negative_likelihood() (in module flare.bffs.sgp.sparse_gp) compute_negative_likelihood_grad() (in module flare.bffs.sgp.sparse_gp) compute_negative_likelihood_grad_stable() (in module flare.bffs.sgp.sparse_gp) compute_properties() (flare.learners.otf.OTF method) conclude_run() (flare.io.output.Output method) coordination_number() (in module flare.kernels.kernels) cosine_cutoff() (in module flare.kernels.cutoffs) cubic_cutoff() (in module flare.kernels.cutoffs) CubicSpline (class in flare.bffs.mgp.splines_methods)

D

define_group() (flare.utils.parameter_helper.ParameterHelper method) 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)

E

efs_energy_vector() (in module flare.bffs.gp.gp_algebra) efs_force_vector() (in module flare.bffs.gp.gp_algebra) energy_energy_vector() (in module flare.bffs.gp.gp_algebra)

energy_energy_vector_unit() (in module flare.bffs.gp.gp_algebra) energy_force_vector() (in module flare.bffs.gp.gp_algebra) energy_force_vector_unit() (in module flare.bffs.gp.gp_algebra) extract_gp_info() (in module flare.io.otf_parser)

F

FakeDFT (class in flare.md.fake) FakeMD (class in flare.md.fake) fill_in_parameters() (flare.utils.parameter_helper.ParameterHelper method) find_group() (flare.utils.parameter_helper.ParameterHelper method) flare.bffs.gp.calculator module flare.bffs.gp.gp module flare.bffs.gp.gp_algebra module flare.bffs.gp.predict module flare.bffs.mgp.mgp module flare.bffs.mgp.splines_methods module flare.bffs.sgp.calculator module flare.bffs.sgp.sparse_gp module flare.descriptors.env module flare.io.otf_parser module flare.io.output module flare.kernels.cutoffs module flare.kernels.kernels module flare.kernels.mc_3b_sepcut module flare.kernels.mc_mb_sepcut module flare.kernels.mc_sephyps module flare.kernels.mc_simple module

flare.kernels.sc module flare.learners.gp_from_aimd module flare.learners.lmpotf module flare.learners.otf module flare.learners.utils module flare.md.fake module flare.md.lammps module flare.md.nosehoover module flare.utils module flare.utils.env_getarray module flare.utils.parameter_helper module flare.utils.parameters module FLARE_Calculator (class in flare.bffs.gp.calculator) force_energy_vector() (in module flare.bffs.gp.gp_algebra) force_energy_vector_unit() (in module flare.bffs.gp.gp_algebra) force_force_vector() (in module flare.bffs.gp.gp_algebra) force_force_vector_unit() (in module flare.bffs.gp.gp_algebra) force_helper() (in module flare.kernels.kernels) from_dict() (flare.bffs.gp.gp.GaussianProcess static method) (flare.bffs.mgp.mgp.MappedGaussianProcess static method) (flare.bffs.sgp.sparse_gp.SGP_Wrapper static method) (flare.descriptors.env.AtomicEnvironment static method) (flare.utils.parameter_helper.ParameterHelper static method) from_file() (flare.bffs.gp.gp.GaussianProcess static method) (flare.descriptors.env.AtomicEnvironment static method)

G

GaussianProcess (class in flare.bffs.gp.gp) get_2_body_arrays() (in module flare.utils.env_getarray) get_3_body_arrays() (in module flare.utils.env_getarray) get_distance_mat_pack() (in module flare.bffs.gp.gp_algebra) get_force_block() (in module flare.bffs.gp.gp_algebra) get_force_block_pack() (in module flare.bffs.gp.gp_algebra) get_kinetic_stress() (in module flare.md.lammps) get_ky_and_hyp() (in module flare.bffs.gp.gp_algebra)

get_ky_and_hyp_pack() (in module flare.bffs.gp.gp_algebra) get_like_from_mats() (in module flare.bffs.gp.gp_algebra) get_like_grad_from_mats() (in module flare.bffs.gp.gp_algebra) get_m2_body_arrays() (in module flare.utils.env_getarray) get_m3_body_arrays() (in module flare.utils.env_getarray) get_max_cutoff() (in module flare.learners.utils) get_neg_like() (in module flare.bffs.gp.gp_algebra) get_neg_like_grad() (in module flare.bffs.gp.gp_algebra) grid (flare.bffs.mgp.splines_methods.CubicSpline property)

H

hard_cutoff() (in module flare.kernels.cutoffs)

I

implemented_properties (flare.bffs.gp.calculator.FLARE_Calculator attribute) (flare.bffs.sgp.calculator.SGP_Calculator attribute) (flare.md.fake.FakeDFT attribute)

interpolate() (flare.bffs.mgp.splines_methods.CubicSpline method) is_force_in_bound_per_species() (in module flare.learners.utils) is_std_in_bound() (in module flare.learners.utils) is_std_in_bound_per_species() (in module flare.learners.utils)

K

k_sq_exp_dev() (in module flare.kernels.kernels) k_sq_exp_double_dev() (in module flare.kernels.kernels) 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) kernel_distance_mat() (in module flare.bffs.gp.gp_algebra)

L

LAMMPS_MD (class in flare.md.lammps) LAMMPS_MOD (class in flare.md.lammps)

list_groups() (flare.utils.parameter_helper.ParameterHelper method) list_parameters() (flare.utils.parameter_helper.ParameterHelper method) LMPOTF (class in flare.learners.lmpotf)

M

make_gp() (flare.io.otf_parser.OtfAnalysis method) many_body() (in module flare.kernels.sc) many_body_en() (in module flare.kernels.sc) many_body_en_jit() (in module flare.kernels.sc) many_body_force_en() (in module flare.kernels.sc) many_body_force_en_jit() (in module flare.kernels.sc) many_body_grad() (in module flare.kernels.sc) many_body_grad_jit() (in module flare.kernels.sc) many_body_jit() (in module flare.kernels.sc) many_body_mc() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) many_body_mc_en() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) many_body_mc_en_jit() (in module flare.kernels.mc_simple) many_body_mc_en_sepcut_jit() (in module flare.kernels.mc_mb_sepcut) many_body_mc_force_en() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) many_body_mc_force_en_jit() (in module flare.kernels.mc_simple) many_body_mc_force_en_sepcut_jit() (in module flare.kernels.mc_mb_sepcut) many_body_mc_grad() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) many_body_mc_grad_jit() (in module flare.kernels.mc_simple) many_body_mc_grad_sepcut_jit() (in module flare.kernels.mc_mb_sepcut) many_body_mc_jit() (in module flare.kernels.mc_simple) many_body_mc_sepcut_jit() (in module flare.kernels.mc_mb_sepcut) MappedGaussianProcess (class in flare.bffs.mgp.mgp) mb_grad_helper_ls() (in module flare.kernels.kernels) mb_grad_helper_ls_() (in module flare.kernels.kernels) md_step() (flare.learners.otf.OTF method)

module flare.bffs.gp.calculator flare.bffs.gp.gp flare.bffs.gp.gp_algebra flare.bffs.gp.predict flare.bffs.mgp.mgp flare.bffs.mgp.splines_methods flare.bffs.sgp.calculator flare.bffs.sgp.sparse_gp flare.descriptors.env flare.io.otf_parser flare.io.output flare.kernels.cutoffs flare.kernels.kernels flare.kernels.mc_3b_sepcut flare.kernels.mc_mb_sepcut flare.kernels.mc_sephyps flare.kernels.mc_simple flare.kernels.sc flare.learners.gp_from_aimd flare.learners.lmpotf flare.learners.otf flare.learners.utils flare.md.fake flare.md.lammps flare.md.nosehoover flare.utils flare.utils.env_getarray flare.utils.parameter_helper flare.utils.parameters

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::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) NoseHoover (class in flare.md.nosehoover) nprandom() (in module flare.utils.parameter_helper) NumpyEncoder (class in flare.utils)

O

obtain_noise_len() (in module flare.bffs.gp.gp_algebra) open_new_log() (flare.io.output.Output method) optimize_hyperparameters() (in module flare.bffs.sgp.sparse_gp)

OTF (class in flare.learners.otf) OtfAnalysis (class in flare.io.otf_parser) Output (class in flare.io.output) output_md_structures() (flare.io.otf_parser.OtfAnalysis method)

P

par (flare.bffs.gp.gp.GaussianProcess property) ParameterHelper (class in flare.utils.parameter_helper) parse_frame_line() (in module flare.io.otf_parser) parse_header_information() (in module flare.io.otf_parser) parse_pos_otf() (flare.io.otf_parser.OtfAnalysis method) parse_snapshot() (in module flare.io.otf_parser) parse_trajectory_trainer_output() (in module flare.learners.gp_from_aimd) partition_force_energy_block() (in module flare.bffs.gp.gp_algebra) partition_matrix() (in module flare.bffs.gp.gp_algebra) partition_matrix_custom() (in module flare.bffs.gp.gp_algebra) partition_vector() (in module flare.bffs.gp.gp_algebra) PCASplines (class in flare.bffs.mgp.splines_methods) predict() (flare.bffs.gp.gp.GaussianProcess method) (flare.bffs.mgp.mgp.MappedGaussianProcess method)

predict_efs() (flare.bffs.gp.gp.GaussianProcess method) predict_force_xyz() (flare.bffs.gp.gp.GaussianProcess method) predict_local_energy() (flare.bffs.gp.gp.GaussianProcess method) predict_local_energy_and_var() (flare.bffs.gp.gp.GaussianProcess method) predict_on_atom() (in module flare.bffs.gp.predict) predict_on_atom_efs() (in module flare.bffs.gp.predict) predict_on_atom_en() (in module flare.bffs.gp.predict) predict_on_atom_en_std() (in module flare.bffs.gp.predict) predict_on_structure() (in module flare.bffs.gp.predict) predict_on_structure_en() (in module flare.bffs.gp.predict) predict_on_structure_mgp() (in module flare.bffs.gp.predict) predict_on_structure_par() (in module flare.bffs.gp.predict) predict_on_structure_par_en() (in module flare.bffs.gp.predict)

Q

q3_value_mc() (in module flare.utils.env_getarray) q_value() (in module flare.kernels.kernels) q_value_mc() (in module flare.kernels.kernels)

quadratic_cutoff() (in module flare.kernels.cutoffs) quadratic_cutoff_bound() (in module flare.kernels.cutoffs) queue_wrapper() (in module flare.bffs.gp.gp_algebra)

R

remove_force_data() (flare.bffs.gp.gp.GaussianProcess method) rescale_temperature() (flare.learners.otf.OTF method)

run() (flare.learners.otf.OTF method) run_dft() (flare.learners.otf.OTF method)

S

set_constraints() (flare.utils.parameter_helper.ParameterHelper method) set_L_alpha() (flare.bffs.gp.gp.GaussianProcess method) set_logger() (in module flare.io.output) set_parameters() (flare.utils.parameter_helper.ParameterHelper method) set_values() (flare.bffs.mgp.splines_methods.CubicSpline method) SGP_Calculator (class in flare.bffs.sgp.calculator) SGP_Wrapper (class in flare.bffs.sgp.sparse_gp) 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::hyperparameters (C++ member) SparseGP::initialize_sparse_descriptors (C++ function) SparseGP::inv_e_noise_one (C++ member) SparseGP::inv_f_noise_one (C++ member) SparseGP::inv_s_noise_one (C++ member) 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) step() (flare.learners.lmpotf.LMPOTF method) (flare.md.lammps.LAMMPS_MD method) (flare.md.nosehoover.NoseHoover method) strip_and_split() (in module flare.io.otf_parser) 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::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) structures_from_gpfa_output() (in module flare.learners.gp_from_aimd) subset_of_frame_by_element() (in module flare.learners.utils) summarize_group() (flare.utils.parameter_helper.ParameterHelper method)

T

three_body() (in module flare.kernels.sc) three_body_en() (in module flare.kernels.sc) three_body_en_jit() (in module flare.kernels.sc) three_body_force_en() (in module flare.kernels.sc) three_body_force_en_jit() (in module flare.kernels.sc) three_body_grad() (in module flare.kernels.sc) three_body_grad_jit() (in module flare.kernels.sc) three_body_jit() (in module flare.kernels.sc) three_body_mc() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) three_body_mc_en() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) three_body_mc_en_jit() (in module flare.kernels.mc_simple) three_body_mc_force_en() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) three_body_mc_force_en_jit() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) three_body_mc_force_en_sepcut_jit() (in module flare.kernels.mc_3b_sepcut) three_body_mc_grad() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) three_body_mc_grad_jit() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) three_body_mc_grad_sepcut_jit() (in module flare.kernels.mc_3b_sepcut) three_body_mc_jit() (in module flare.kernels.mc_simple) three_body_se_jit() (in module flare.kernels.mc_simple) three_body_sf_jit() (in module flare.kernels.mc_simple) three_body_ss_jit() (in module flare.kernels.mc_simple) to_xyz() (flare.io.otf_parser.OtfAnalysis method) train() (flare.bffs.gp.gp.GaussianProcess method) train_gp() (flare.learners.otf.OTF method) training_statistics (flare.bffs.gp.gp.GaussianProcess property) two_body() (in module flare.kernels.sc) two_body_en() (in module flare.kernels.sc) two_body_en_jit() (in module flare.kernels.sc) two_body_force_en() (in module flare.kernels.sc) two_body_force_en_jit() (in module flare.kernels.sc) two_body_grad() (in module flare.kernels.sc) two_body_grad_jit() (in module flare.kernels.sc) two_body_jit() (in module flare.kernels.sc) two_body_mc() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) two_body_mc_en() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) two_body_mc_en_jit() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple)

two_body_mc_force_en() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) two_body_mc_force_en_jit() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) two_body_mc_grad() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) two_body_mc_grad_jit() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) two_body_mc_jit() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) two_body_mc_stress_en_jit() (in module flare.kernels.mc_simple) two_body_mc_stress_force_jit() (in module flare.kernels.mc_simple) two_body_mc_stress_stress_jit() (in module flare.kernels.mc_simple) two_plus_many_body() (in module flare.kernels.sc) two_plus_many_body_en() (in module flare.kernels.sc) two_plus_many_body_force_en() (in module flare.kernels.sc) two_plus_many_body_grad() (in module flare.kernels.sc) two_plus_many_body_mc() (in module flare.kernels.mc_simple) two_plus_many_body_mc_en() (in module flare.kernels.mc_simple) two_plus_many_body_mc_force_en() (in module flare.kernels.mc_simple) two_plus_many_body_mc_grad() (in module flare.kernels.mc_simple) two_plus_three_body() (in module flare.kernels.sc) two_plus_three_body_grad() (in module flare.kernels.sc) two_plus_three_body_mc() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) two_plus_three_body_mc_grad() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) two_plus_three_en() (in module flare.kernels.sc) two_plus_three_force_en() (in module flare.kernels.sc) two_plus_three_mc_en() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) two_plus_three_mc_force_en() (in module flare.kernels.mc_sephyps) (in module flare.kernels.mc_simple) two_plus_three_plus_many_body() (in module flare.kernels.sc) two_plus_three_plus_many_body_en() (in module flare.kernels.sc) two_plus_three_plus_many_body_force_en() (in module flare.kernels.sc) two_plus_three_plus_many_body_grad() (in module flare.kernels.sc) two_plus_three_plus_many_body_mc() (in module flare.kernels.mc_simple) two_plus_three_plus_many_body_mc_en() (in module flare.kernels.mc_simple) two_plus_three_plus_many_body_mc_force_en() (in module flare.kernels.mc_simple) two_plus_three_plus_many_body_mc_grad() (in module flare.kernels.mc_simple) two_three_many_body_mc() (in module flare.kernels.mc_sephyps) two_three_many_body_mc_grad() (in module flare.kernels.mc_sephyps) two_three_many_mc_en() (in module flare.kernels.mc_sephyps) two_three_many_mc_force_en() (in module flare.kernels.mc_sephyps)

U

update_db() (flare.bffs.gp.gp.GaussianProcess method) update_gp() (flare.learners.otf.OTF method)

update_L_alpha() (flare.bffs.gp.gp.GaussianProcess method) update_temperature() (flare.learners.otf.OTF method)

V

vec_eval_cubic_spline() (in module flare.bffs.mgp.splines_methods)

W

write_gp_dft_comparison() (flare.io.output.Output method) write_header() (flare.io.output.Output method) write_hyps() (flare.io.output.Output method) write_lmp_file() (flare.bffs.mgp.mgp.MappedGaussianProcess method) write_md_config() (flare.io.output.Output method)

write_model() (flare.bffs.gp.gp.GaussianProcess method) (flare.bffs.mgp.mgp.MappedGaussianProcess method) (flare.bffs.sgp.sparse_gp.SGP_Wrapper method) write_to_log() (flare.io.output.Output method) write_xyz_config() (flare.io.output.Output method)