Index A | C | F | G | L | M | N | Q | R | S | T | V | W | Z A analyze_data() (in module calorine.tools) angular_cutoff (calorine.nep.model.Model attribute) angular_descriptor_weights (calorine.nep.model.Model attribute) angular_typewise_cutoff_factor (calorine.nep.model.Model attribute) ann_parameters (calorine.nep.model.Model attribute) C calorine.gpumd module CPUNEP (class in calorine.calculators) Credits F Function reference Calculators GPUMD IO NEP interface Tools G get_autocorrelation_function() (in module calorine.tools) get_correlation_length() (in module calorine.tools) get_descriptors() (calorine.calculators.CPUNEP method) (in module calorine.nep) get_dipole() (in module calorine.nep) get_dipole_gradient() (calorine.calculators.CPUNEP method) (in module calorine.nep) get_elastic_stiffness_tensor() (in module calorine.tools) get_error_estimate() (in module calorine.tools) get_force_constants() (in module calorine.tools) get_latent_space() (in module calorine.nep) get_parity_data() (in module calorine.nep) get_polarizability() (calorine.calculators.CPUNEP method) (in module calorine.nep) get_polarizability_gradient() (calorine.calculators.CPUNEP method) (in module calorine.nep) get_potential_forces_and_virials() (in module calorine.nep) get_primitive_structure() (in module calorine.tools) get_rtc_from_hac() (in module calorine.tools) get_spacegroup() (in module calorine.tools) get_wyckoff_sites() (in module calorine.tools) GPUNEP (class in calorine.calculators) L l_max_3b (calorine.nep.model.Model attribute) l_max_4b (calorine.nep.model.Model attribute) l_max_5b (calorine.nep.model.Model attribute) M max_neighbors_angular (calorine.nep.model.Model attribute) max_neighbors_radial (calorine.nep.model.Model attribute) Model (class in calorine.nep.model) model_type (calorine.nep.model.Model attribute) module calorine.gpumd N n_ann_parameters (calorine.nep.model.Model attribute) n_basis_angular (calorine.nep.model.Model attribute) n_basis_radial (calorine.nep.model.Model attribute) n_descriptor_angular (calorine.nep.model.Model attribute) n_descriptor_parameters (calorine.nep.model.Model attribute) n_descriptor_radial (calorine.nep.model.Model attribute) n_max_angular (calorine.nep.model.Model attribute) n_max_radial (calorine.nep.model.Model attribute) n_neuron (calorine.nep.model.Model attribute) n_parameters (calorine.nep.model.Model attribute) Q q_scaler (calorine.nep.model.Model attribute) R radial_cutoff (calorine.nep.model.Model attribute) radial_descriptor_weights (calorine.nep.model.Model attribute) radial_typewise_cutoff_factor (calorine.nep.model.Model attribute) read_hac() (in module calorine.gpumd) read_kappa() (in module calorine.gpumd) read_loss() (in module calorine.nep) read_mcmd() (in module calorine.gpumd) read_model() (in module calorine.nep) read_msd() (in module calorine.gpumd) read_nepfile() (in module calorine.nep) read_runfile() (in module calorine.gpumd) read_structures() (in module calorine.nep) read_thermo() (in module calorine.gpumd) read_thermodynamic_data() (in module calorine.gpumd) read_xyz() (in module calorine.gpumd) relax_structure() (in module calorine.tools) run_custom_md() (calorine.calculators.GPUNEP method) S set_atoms() (calorine.calculators.CPUNEP method) (calorine.calculators.GPUNEP method) set_directory() (calorine.calculators.GPUNEP method) setup_training() (in module calorine.nep) T types (calorine.nep.model.Model attribute) V version (calorine.nep.model.Model attribute) W write() (calorine.nep.model.Model method) write_nepfile() (in module calorine.nep) write_runfile() (in module calorine.gpumd) write_structures() (in module calorine.nep) write_xyz() (in module calorine.gpumd) Z zbl (calorine.nep.model.Model attribute) zbl_typewise_cutoff_factor (calorine.nep.model.Model attribute)
