Index A | C | D | F | G | I | L | M | N | P | R | S | T | W A as_json() (rascaline.Profiler method) as_short_table() (rascaline.Profiler method) as_table() (rascaline.Profiler method) AseSystem (class in rascaline.systems) AtomicComposition (class in rascaline) (class in rascaline.torch) AtomicDensityBase (class in rascaline.utils) C c_name (rascaline.calculators.CalculatorBase property) (rascaline.torch.CalculatorModule property) calculate_cg_coefficients() (in module rascaline.utils) CalculatorBase (class in rascaline.calculators) CalculatorModule (class in rascaline.torch) cartesian_to_spherical() (in module rascaline.utils) cell() (rascaline.SystemBase method) center_contribution (rascaline.utils.LodeSpliner property) (rascaline.utils.RadialIntegralFromFunction property) (rascaline.utils.RadialIntegralSplinerBase property) ChemfilesSystem (class in rascaline.systems) ClebschGordanProduct (class in rascaline.utils) compute() (rascaline.calculators.CalculatorBase method) (rascaline.torch.CalculatorModule method) (rascaline.torch.utils.DensityCorrelations method) (rascaline.torch.utils.PowerSpectrum method) (rascaline.utils.AtomicDensityBase method) (rascaline.utils.ClebschGordanProduct method) (rascaline.utils.DeltaDensity method) (rascaline.utils.DensityCorrelations method) (rascaline.utils.GaussianDensity method) (rascaline.utils.GtoBasis method) (rascaline.utils.LodeDensity method) (rascaline.utils.MonomialBasis method) (rascaline.utils.PowerSpectrum method) (rascaline.utils.RadialBasisBase method) (rascaline.utils.RadialIntegralSplinerBase method) (rascaline.utils.SphericalBesselBasis method) compute_derivative() (rascaline.utils.AtomicDensityBase method) (rascaline.utils.DeltaDensity method) (rascaline.utils.GaussianDensity method) (rascaline.utils.GtoBasis method) (rascaline.utils.LodeDensity method) (rascaline.utils.MonomialBasis method) (rascaline.utils.RadialBasisBase method) (rascaline.utils.SphericalBesselBasis method) compute_gram_matrix() (rascaline.utils.RadialBasisBase method) compute_metadata() (rascaline.torch.utils.DensityCorrelations method) (rascaline.utils.ClebschGordanProduct method) (rascaline.utils.DensityCorrelations method) compute_neighbors() (rascaline.SystemBase method) compute_orthonormalization_matrix() (rascaline.utils.RadialBasisBase method) compute_zeros() (rascaline.utils.SphericalBesselBasis static method) cutoffs (rascaline.calculators.CalculatorBase property) (rascaline.torch.CalculatorModule property) D default_logging_callback() (in module rascaline.log) DeltaDensity (class in rascaline.utils) DensityCorrelations (class in rascaline.torch.utils) (class in rascaline.utils) F forward() (rascaline.torch.CalculatorModule method) (rascaline.torch.utils.DensityCorrelations method) (rascaline.torch.utils.PowerSpectrum method) (rascaline.utils.ClebschGordanProduct method) (rascaline.utils.DensityCorrelations method) (rascaline.utils.PowerSpectrum method) G GaussianDensity (class in rascaline.utils) GtoBasis (class in rascaline.utils) I IntoSystem (class in rascaline) L LodeDensity (class in rascaline.utils) LodeSphericalExpansion (class in rascaline) (class in rascaline.torch) LodeSpliner (class in rascaline.utils) M message (rascaline.RascalError attribute) module rascaline.utils.splines.atomic_density rascaline.utils.splines.radial_basis rascaline.utils.splines.splines MonomialBasis (class in rascaline.utils) N name (rascaline.calculators.CalculatorBase property) (rascaline.torch.CalculatorModule property) (rascaline.torch.utils.PowerSpectrum property) (rascaline.utils.PowerSpectrum property) NeighborList (class in rascaline) (class in rascaline.torch) P pairs() (rascaline.SystemBase method) pairs_containing() (rascaline.SystemBase method) parameters (rascaline.calculators.CalculatorBase property) (rascaline.torch.CalculatorModule property) positions() (rascaline.SystemBase method) PowerSpectrum (class in rascaline.torch.utils) (class in rascaline.utils) Profiler (class in rascaline) R radial_integral() (rascaline.utils.LodeSpliner method) (rascaline.utils.RadialIntegralFromFunction method) (rascaline.utils.RadialIntegralSplinerBase method) (rascaline.utils.SoapSpliner method) radial_integral_derivative() (rascaline.utils.LodeSpliner method) (rascaline.utils.RadialIntegralFromFunction method) (rascaline.utils.RadialIntegralSplinerBase method) (rascaline.utils.SoapSpliner method) RadialBasisBase (class in rascaline.utils) RadialIntegralFromFunction (class in rascaline.utils) RadialIntegralSplinerBase (class in rascaline.utils) rascal_basic_systems_free (C function) rascal_basic_systems_read (C function) rascal_calculation_options_t (C struct) rascal_calculation_options_t.gradients (C var) rascal_calculation_options_t.gradients_count (C var) rascal_calculation_options_t.selected_keys (C var) rascal_calculation_options_t.selected_properties (C var) rascal_calculation_options_t.selected_samples (C var) rascal_calculation_options_t.use_native_system (C var) rascal_calculator (C function) rascal_calculator_compute (C function) rascal_calculator_cutoffs (C function) rascal_calculator_free (C function) rascal_calculator_name (C function) rascal_calculator_parameters (C function) rascal_calculator_t (C type) RASCAL_CHEMFILES_ERROR (C macro) RASCAL_INTERNAL_ERROR (C macro) RASCAL_INVALID_PARAMETER_ERROR (C macro) RASCAL_JSON_ERROR (C macro) rascal_labels_selection_t (C struct) rascal_labels_selection_t.predefined (C var) rascal_labels_selection_t.subset (C var) rascal_last_error (C function) RASCAL_LOG_LEVEL_DEBUG (C macro) RASCAL_LOG_LEVEL_ERROR (C macro) RASCAL_LOG_LEVEL_INFO (C macro) RASCAL_LOG_LEVEL_TRACE (C macro) RASCAL_LOG_LEVEL_WARN (C macro) rascal_logging_callback_t (C type) rascal_pair_t (C struct) rascal_pair_t.cell_shift_indices (C var) rascal_pair_t.distance (C var) rascal_pair_t.first (C var) rascal_pair_t.second (C var) rascal_pair_t.vector (C var) rascal_profiling_clear (C function) rascal_profiling_enable (C function) rascal_profiling_get (C function) rascal_set_logging_callback (C function) rascal_status_t (C type) RASCAL_SUCCESS (C macro) RASCAL_SYSTEM_ERROR (C macro) rascal_system_t (C struct) rascal_system_t.cell (C var) rascal_system_t.compute_neighbors (C var) rascal_system_t.pairs (C var) rascal_system_t.pairs_containing (C var) rascal_system_t.positions (C var) rascal_system_t.size (C var) rascal_system_t.types (C var) rascal_system_t.user_data (C var) RASCAL_UTF8_ERROR (C macro) RascalError (class in rascaline) rascaline.utils.splines.atomic_density module rascaline.utils.splines.radial_basis module rascaline.utils.splines.splines module rascaline::BasicSystems (C++ class) rascaline::BasicSystems::BasicSystems (C++ function), [1], [2] rascaline::BasicSystems::count (C++ function) rascaline::BasicSystems::operator= (C++ function), [1] rascaline::BasicSystems::systems (C++ function) rascaline::CalculationOptions (C++ class) rascaline::CalculationOptions::as_rascal_calculation_options_t (C++ function) rascaline::CalculationOptions::gradients (C++ member) rascaline::CalculationOptions::selected_keys (C++ member) rascaline::CalculationOptions::selected_properties (C++ member) rascaline::CalculationOptions::selected_samples (C++ member) rascaline::CalculationOptions::use_native_system (C++ member) rascaline::Calculator (C++ class) rascaline::Calculator::as_rascal_calculator_t (C++ function), [1] rascaline::Calculator::Calculator (C++ function), [1], [2] rascaline::Calculator::compute (C++ function), [1], [2], [3] rascaline::Calculator::cutoffs (C++ function) rascaline::Calculator::name (C++ function) rascaline::Calculator::operator= (C++ function), [1] rascaline::Calculator::parameters (C++ function) rascaline::LabelsSelection (C++ class) rascaline::LabelsSelection::all (C++ function) rascaline::LabelsSelection::as_rascal_labels_selection_t (C++ function) rascaline::LabelsSelection::LabelsSelection (C++ function), [1] rascaline::LabelsSelection::operator= (C++ function), [1] rascaline::LabelsSelection::predefined (C++ function) rascaline::LabelsSelection::subset (C++ function) rascaline::Profiler (C++ class) rascaline::Profiler::clear (C++ function) rascaline::Profiler::enable (C++ function) rascaline::Profiler::get (C++ function) rascaline::RascalineError (C++ class) rascaline::RascalineError::operator= (C++ function), [1] rascaline::RascalineError::RascalineError (C++ function), [1], [2] rascaline::System (C++ class) rascaline::System::as_rascal_system_t (C++ function) rascaline::System::cell (C++ function) rascaline::System::CellMatrix (C++ type) rascaline::System::compute_neighbors (C++ function) rascaline::System::operator= (C++ function), [1] rascaline::System::pairs (C++ function) rascaline::System::pairs_containing (C++ function) rascaline::System::positions (C++ function) rascaline::System::size (C++ function) rascaline::System::System (C++ function), [1] rascaline::System::types (C++ function) rascaline_torch::CalculatorHolder (C++ class) rascaline_torch::CalculatorHolder::c_name (C++ function) rascaline_torch::CalculatorHolder::CalculatorHolder (C++ function) rascaline_torch::CalculatorHolder::compute (C++ function) rascaline_torch::CalculatorHolder::cutoffs (C++ function) rascaline_torch::CalculatorHolder::name (C++ function) rascaline_torch::CalculatorHolder::parameters (C++ function) rascaline_torch::register_autograd (C++ function) rascaline_torch::TorchCalculator (C++ type) register_autograd() (in module rascaline.torch) S set_logging_callback() (in module rascaline) size() (rascaline.SystemBase method) SoapPowerSpectrum (class in rascaline) (class in rascaline.torch) SoapRadialSpectrum (class in rascaline) (class in rascaline.torch) SoapSpliner (class in rascaline.utils) SortedDistances (class in rascaline) (class in rascaline.torch) SphericalBesselBasis (class in rascaline.utils) SphericalExpansion (class in rascaline) (class in rascaline.torch) SphericalExpansionByPair (class in rascaline) (class in rascaline.torch) status (rascaline.RascalError attribute) SystemBase (class in rascaline) systems_to_torch() (in module rascaline.torch) T types() (rascaline.SystemBase method) W wrap_system() (in module rascaline.systems)