Index A | C | D | E | F | G | H | I | L | M | N | P | R | S | T | W A angular_channels() (featomic.basis.ExpansionBasis method) as_json() (featomic.Profiler method) as_short_table() (featomic.Profiler method) as_table() (featomic.Profiler method) AseSystem (class in featomic.systems) AtomicComposition (class in featomic) (class in featomic.torch) AtomicDensity (class in featomic.density) C c_name (featomic.calculators.CalculatorBase property) (featomic.torch.CalculatorModule property) calculate_cg_coefficients() (in module featomic.utils) CalculatorBase (class in featomic.calculators) CalculatorModule (class in featomic.torch) cartesian_to_spherical() (in module featomic.utils) cell() (featomic.SystemBase method) ChemfilesSystem (class in featomic.systems) ClebschGordanProduct (class in featomic.utils) compute() (featomic.basis.RadialBasis method) (featomic.calculators.CalculatorBase method) (featomic.cutoff.SmoothingFunction method) (featomic.density.AtomicDensity method) (featomic.density.RadialScaling method) (featomic.torch.CalculatorModule method) (featomic.torch.utils.DensityCorrelations method) (featomic.torch.utils.PowerSpectrum method) (featomic.utils.ClebschGordanProduct method) (featomic.utils.DensityCorrelations method) (featomic.utils.PowerSpectrum method) compute_metadata() (featomic.torch.utils.DensityCorrelations method) (featomic.utils.ClebschGordanProduct method) (featomic.utils.DensityCorrelations method) compute_neighbors() (featomic.SystemBase method) compute_primitive() (featomic.basis.RadialBasis method) convert_hypers() (in module featomic) Cutoff (class in featomic.cutoff) cutoffs (featomic.calculators.CalculatorBase property) (featomic.torch.CalculatorModule property) D default_logging_callback() (in module featomic.log) DensityCorrelations (class in featomic.torch.utils) (class in featomic.utils) DiracDelta (class in featomic.density) E ExpansionBasis (class in featomic.basis) Explicit (class in featomic.basis) F featomic::BasicSystems (C++ class) featomic::BasicSystems::BasicSystems (C++ function), [1], [2] featomic::BasicSystems::count (C++ function) featomic::BasicSystems::operator= (C++ function), [1] featomic::BasicSystems::systems (C++ function) featomic::CalculationOptions (C++ class) featomic::CalculationOptions::as_featomic_calculation_options_t (C++ function) featomic::CalculationOptions::gradients (C++ member) featomic::CalculationOptions::selected_keys (C++ member) featomic::CalculationOptions::selected_properties (C++ member) featomic::CalculationOptions::selected_samples (C++ member) featomic::CalculationOptions::use_native_system (C++ member) featomic::Calculator (C++ class) featomic::Calculator::as_featomic_calculator_t (C++ function), [1] featomic::Calculator::Calculator (C++ function), [1], [2] featomic::Calculator::compute (C++ function), [1], [2], [3] featomic::Calculator::cutoffs (C++ function) featomic::Calculator::name (C++ function) featomic::Calculator::operator= (C++ function), [1] featomic::Calculator::parameters (C++ function) featomic::FeatomicError (C++ class) featomic::FeatomicError::FeatomicError (C++ function), [1], [2] featomic::FeatomicError::operator= (C++ function), [1] featomic::LabelsSelection (C++ class) featomic::LabelsSelection::all (C++ function) featomic::LabelsSelection::as_featomic_labels_selection_t (C++ function) featomic::LabelsSelection::LabelsSelection (C++ function), [1] featomic::LabelsSelection::operator= (C++ function), [1] featomic::LabelsSelection::predefined (C++ function) featomic::LabelsSelection::subset (C++ function) featomic::Profiler (C++ class) featomic::Profiler::clear (C++ function) featomic::Profiler::enable (C++ function) featomic::Profiler::get (C++ function) featomic::System (C++ class) featomic::System::as_featomic_system_t (C++ function) featomic::System::cell (C++ function) featomic::System::CellMatrix (C++ type) featomic::System::compute_neighbors (C++ function) featomic::System::operator= (C++ function), [1] featomic::System::pairs (C++ function) featomic::System::pairs_containing (C++ function) featomic::System::positions (C++ function) featomic::System::size (C++ function) featomic::System::System (C++ function), [1] featomic::System::types (C++ function) featomic_basic_systems_free (C function) featomic_basic_systems_read (C function) featomic_calculation_options_t (C struct) featomic_calculation_options_t.gradients (C var) featomic_calculation_options_t.gradients_count (C var) featomic_calculation_options_t.selected_keys (C var) featomic_calculation_options_t.selected_properties (C var) featomic_calculation_options_t.selected_samples (C var) featomic_calculation_options_t.use_native_system (C var) featomic_calculator (C function) featomic_calculator_compute (C function) featomic_calculator_cutoffs (C function) featomic_calculator_free (C function) featomic_calculator_name (C function) featomic_calculator_parameters (C function) featomic_calculator_t (C type) FEATOMIC_CHEMFILES_ERROR (C macro) FEATOMIC_INTERNAL_ERROR (C macro) FEATOMIC_INVALID_PARAMETER_ERROR (C macro) FEATOMIC_JSON_ERROR (C macro) featomic_labels_selection_t (C struct) featomic_labels_selection_t.predefined (C var) featomic_labels_selection_t.subset (C var) featomic_last_error (C function) FEATOMIC_LOG_LEVEL_DEBUG (C macro) FEATOMIC_LOG_LEVEL_ERROR (C macro) FEATOMIC_LOG_LEVEL_INFO (C macro) FEATOMIC_LOG_LEVEL_TRACE (C macro) FEATOMIC_LOG_LEVEL_WARN (C macro) featomic_logging_callback_t (C type) featomic_pair_t (C struct) featomic_pair_t.cell_shift_indices (C var) featomic_pair_t.distance (C var) featomic_pair_t.first (C var) featomic_pair_t.second (C var) featomic_pair_t.vector (C var) featomic_profiling_clear (C function) featomic_profiling_enable (C function) featomic_profiling_get (C function) featomic_set_logging_callback (C function) featomic_status_t (C type) FEATOMIC_SUCCESS (C macro) FEATOMIC_SYSTEM_ERROR (C macro) featomic_system_t (C struct) featomic_system_t.cell (C var) featomic_system_t.compute_neighbors (C var) featomic_system_t.pairs (C var) featomic_system_t.pairs_containing (C var) featomic_system_t.positions (C var) featomic_system_t.size (C var) featomic_system_t.types (C var) featomic_system_t.user_data (C var) featomic_torch::CalculatorHolder (C++ class) featomic_torch::CalculatorHolder::c_name (C++ function) featomic_torch::CalculatorHolder::CalculatorHolder (C++ function) featomic_torch::CalculatorHolder::compute (C++ function) featomic_torch::CalculatorHolder::cutoffs (C++ function) featomic_torch::CalculatorHolder::name (C++ function) featomic_torch::CalculatorHolder::parameters (C++ function) featomic_torch::register_autograd (C++ function) featomic_torch::TorchCalculator (C++ type) FEATOMIC_UTF8_ERROR (C macro) FeatomicError (class in featomic) finite_differences_derivative() (featomic.basis.RadialBasis method) forward() (featomic.torch.CalculatorModule method) (featomic.torch.utils.DensityCorrelations method) (featomic.torch.utils.PowerSpectrum method) (featomic.utils.ClebschGordanProduct method) (featomic.utils.DensityCorrelations method) (featomic.utils.PowerSpectrum method) G Gaussian (class in featomic.density) get_hypers() (featomic.basis.ExpansionBasis method) (featomic.basis.RadialBasis method) (featomic.density.AtomicDensity method) (featomic.density.RadialScaling method) (featomic.splines.LodeSpliner method) (featomic.splines.SoapSpliner method) Gto (class in featomic.basis) H hypers_to_json() (in module featomic.utils) I integration_radius (featomic.basis.RadialBasis property) IntoSystem (class in featomic) L LaplacianEigenstate (class in featomic.basis) LodeSphericalExpansion (class in featomic) (class in featomic.torch) LodeSpliner (class in featomic.splines) M message (featomic.FeatomicError attribute) Monomials (class in featomic.basis) N name (featomic.calculators.CalculatorBase property) (featomic.torch.CalculatorModule property) (featomic.torch.utils.PowerSpectrum property) (featomic.utils.PowerSpectrum property) NeighborList (class in featomic) (class in featomic.torch) P pairs() (featomic.SystemBase method) pairs_containing() (featomic.SystemBase method) parameters (featomic.calculators.CalculatorBase property) (featomic.torch.CalculatorModule property) positions() (featomic.SystemBase method) PowerSpectrum (class in featomic.torch.utils) (class in featomic.utils) Profiler (class in featomic) R radial_basis() (featomic.basis.ExpansionBasis method) RadialBasis (class in featomic.basis) RadialScaling (class in featomic.density) register_autograd() (in module featomic.torch) S set_logging_callback() (in module featomic) ShiftedCosine (class in featomic.cutoff) size (featomic.basis.RadialBasis property) size() (featomic.SystemBase method) SmearedPowerLaw (class in featomic.density) SmoothingFunction (class in featomic.cutoff) SoapPowerSpectrum (class in featomic) (class in featomic.torch) SoapRadialSpectrum (class in featomic) (class in featomic.torch) SoapSpliner (class in featomic.splines) SortedDistances (class in featomic) (class in featomic.torch) SphericalBessel (class in featomic.basis) SphericalExpansion (class in featomic) (class in featomic.torch) SphericalExpansionByPair (class in featomic) (class in featomic.torch) status (featomic.FeatomicError attribute) Step (class in featomic.cutoff) SystemBase (class in featomic) systems_to_torch() (in module featomic.torch) T TensorProduct (class in featomic.basis) types() (featomic.SystemBase method) W Willatt2018 (class in featomic.density) wrap_system() (in module featomic.systems)