Index

A

AtomsList (class in rascal.neighbourlist.structure_manager)

B

BaseIO (class in rascal.utils)

C

central_decay (rascal.representations.SortedCoulombMatrix attribute) coefficient_subselection (rascal.representations.SphericalInvariants attribute) compute_gradients (rascal.representations.SphericalInvariants attribute) compute_KNM() (in module rascal.models) covariant_lambda (rascal.representations.SphericalCovariants attribute) CURFilter (class in rascal.utils)

cutoff (rascal.representations.SortedCoulombMatrix attribute) cutoff_function_parameters (rascal.representations.SphericalCovariants attribute) (rascal.representations.SphericalInvariants attribute) cutoff_function_type (rascal.representations.SphericalCovariants attribute) (rascal.representations.SphericalInvariants attribute) cutoff_smooth_width (rascal.representations.SphericalCovariants attribute) (rascal.representations.SphericalInvariants attribute)

D

dump_obj() (in module rascal.utils)

E

expansion_by_species_method (rascal.representations.SphericalInvariants attribute)

F

Filter (class in rascal.utils.filter)

FPSFilter (class in rascal.utils)

G

gaussian_sigma_constant (rascal.representations.SphericalCovariants attribute) (rascal.representations.SphericalInvariants attribute) gaussian_sigma_type (rascal.representations.SphericalCovariants attribute) (rascal.representations.SphericalInvariants attribute) get_fps_distances() (rascal.utils.FPSFilter method)

get_keys() (rascal.representations.SphericalCovariants method) (rascal.representations.SphericalInvariants method) get_num_coefficients() (rascal.representations.SphericalCovariants method) (rascal.representations.SphericalInvariants method) global_species (rascal.representations.SphericalInvariants attribute)

I

interaction_cutoff (rascal.representations.SortedCoulombMatrix attribute) (rascal.representations.SphericalCovariants attribute) (rascal.representations.SphericalInvariants attribute)

interaction_decay (rascal.representations.SortedCoulombMatrix attribute) inversion_symmetry (rascal.representations.SphericalCovariants attribute) (rascal.representations.SphericalInvariants attribute)

K

Kernel (class in rascal.models)

KRR (class in rascal.models)

L

load_obj() (in module rascal.utils)

M

managers (rascal.neighbourlist.structure_manager.AtomsList attribute) mask_center_atoms_by_id() (in module rascal.neighbourlist.structure_manager) mask_center_atoms_by_species() (in module rascal.neighbourlist.structure_manager)

max_angular (rascal.representations.SphericalCovariants attribute) (rascal.representations.SphericalInvariants attribute) max_radial (rascal.representations.SphericalCovariants attribute) (rascal.representations.SphericalInvariants attribute)

N

nl_options (rascal.neighbourlist.structure_manager.AtomsList attribute)

normalize (rascal.representations.SphericalCovariants attribute) (rascal.representations.SphericalInvariants attribute)

O

optimization (rascal.representations.SphericalCovariants attribute) (rascal.representations.SphericalInvariants attribute)

P

predict() (rascal.models.KRR method)

predict_forces() (rascal.models.KRR method) predict_stress() (rascal.models.KRR method)

R

radial_basis (rascal.representations.SphericalCovariants attribute) (rascal.representations.SphericalInvariants attribute) rascal::CalculatorSphericalCovariants (C++ class) rascal::CalculatorSphericalCovariants::CalculatorSphericalCovariants (C++ function), [1] rascal::CalculatorSphericalCovariants::compute (C++ function) rascal::CalculatorSphericalCovariants::compute_impl (C++ function) rascal::CalculatorSphericalCovariants::compute_loop (C++ function), [1] rascal::CalculatorSphericalCovariants::operator= (C++ function), [1] rascal::CalculatorSphericalCovariants::set_hyperparameters (C++ function) rascal::CalculatorSphericalCovariants::~CalculatorSphericalCovariants (C++ function) rascal::CalculatorSphericalExpansion (C++ class) rascal::CalculatorSphericalExpansion::CalculatorSphericalExpansion (C++ function), [1], [2] rascal::CalculatorSphericalExpansion::compute (C++ function) rascal::CalculatorSphericalExpansion::compute_by_radial_contribution (C++ function), [1] rascal::CalculatorSphericalExpansion::compute_impl (C++ function) rascal::CalculatorSphericalExpansion::compute_loop (C++ function), [1] rascal::CalculatorSphericalExpansion::does_gradients (C++ function) rascal::CalculatorSphericalExpansion::operator= (C++ function), [1] rascal::CalculatorSphericalExpansion::set_hyperparameters (C++ function) rascal::CalculatorSphericalExpansion::~CalculatorSphericalExpansion (C++ function) rascal::CalculatorSphericalInvariants (C++ class) rascal::CalculatorSphericalInvariants::CalculatorSphericalInvariants (C++ function), [1] rascal::CalculatorSphericalInvariants::coeff_indices (C++ member) rascal::CalculatorSphericalInvariants::coeff_indices_map (C++ member) rascal::CalculatorSphericalInvariants::compute (C++ function) rascal::CalculatorSphericalInvariants::compute_impl (C++ function), [1], [2] rascal::CalculatorSphericalInvariants::compute_loop (C++ function), [1] rascal::CalculatorSphericalInvariants::does_gradients (C++ function) rascal::CalculatorSphericalInvariants::initialize_per_center_powerspectrum_soap_vectors (C++ function) rascal::CalculatorSphericalInvariants::is_sparsified (C++ member) rascal::CalculatorSphericalInvariants::key_map (C++ member) rascal::CalculatorSphericalInvariants::operator= (C++ function), [1] rascal::CalculatorSphericalInvariants::PowerSpectrumCoeffIndex (C++ struct) rascal::CalculatorSphericalInvariants::set_hyperparameters (C++ function) rascal::CalculatorSphericalInvariants::set_hyperparameters_powerspectrum (C++ function) rascal::CalculatorSphericalInvariants::unique_pair_list (C++ member) rascal::CalculatorSphericalInvariants::update_gradients_for_normalization (C++ function) rascal::CalculatorSphericalInvariants::~CalculatorSphericalInvariants (C++ function) rascal::internal::KernelImpl<internal::KernelType::Cosine> (C++ struct) rascal::internal::KernelImpl<internal::KernelType::Cosine>::compute (C++ function), [1], [2], [3] rascal::internal::KernelImpl<internal::KernelType::Cosine>::zeta (C++ member) rascal::internal::RadialContribution<RadialBasisType::DVR> (C++ struct) rascal::internal::RadialContribution<RadialBasisType::DVR>::compute_center_contribution (C++ function) rascal::internal::RadialContribution<RadialBasisType::DVR>::compute_neighbour_contribution (C++ function) rascal::internal::RadialContribution<RadialBasisType::DVR>::compute_neighbour_derivative (C++ function) rascal::internal::RadialContribution<RadialBasisType::DVR>::operator= (C++ function), [1] rascal::internal::RadialContribution<RadialBasisType::DVR>::RadialContribution (C++ function), [1], [2] rascal::internal::RadialContribution<RadialBasisType::DVR>::set_hyperparameters (C++ function) rascal::internal::RadialContribution<RadialBasisType::DVR>::~RadialContribution (C++ function) rascal::internal::RadialContribution<RadialBasisType::GTO> (C++ struct) rascal::internal::RadialContribution<RadialBasisType::GTO>::compute_center_contribution (C++ function), [1]

rascal::internal::RadialContribution<RadialBasisType::GTO>::compute_contribution (C++ function) rascal::internal::RadialContribution<RadialBasisType::GTO>::compute_neighbour_contribution (C++ function) rascal::internal::RadialContribution<RadialBasisType::GTO>::compute_neighbour_derivative (C++ function) rascal::internal::RadialContribution<RadialBasisType::GTO>::finalize_radial_integral_neighbour (C++ function) rascal::internal::RadialContribution<RadialBasisType::GTO>::ortho_norm_matrix (C++ member) rascal::internal::RadialContribution<RadialBasisType::GTO>::precompute_radial_overlap (C++ function) rascal::internal::RadialContribution<RadialBasisType::GTO>::precompute_radial_sigmas (C++ function) rascal::internal::RadialContribution<RadialBasisType::GTO>::radial_norm_factors (C++ member) rascal::internal::RadialContribution<RadialBasisType::GTO>::radial_ortho_matrix (C++ member) rascal::internal::RadialContribution<RadialBasisType::GTO>::set_hyperparameters (C++ function) rascal::internal::SparseKernelImpl<internal::SparseKernelType::GAP> (C++ struct) rascal::internal::SparseKernelImpl<internal::SparseKernelType::GAP>::compute (C++ function), [1], [2] rascal::internal::SparseKernelImpl<internal::SparseKernelType::GAP>::compute_derivative (C++ function) rascal::internal::SparseKernelImpl<internal::SparseKernelType::GAP>::zeta (C++ member) rascal::Kernel (C++ class) rascal::Kernel::identifiers (C++ member) rascal::Kernel::Kernel (C++ function) rascal::Kernel::parameters (C++ member) rascal::Kernel::target_type (C++ member) rascal::math::Hyp1f1 (C++ class) rascal::math::Hyp1f1::calc (C++ function), [1] rascal::math::SphericalHarmonics (C++ class) rascal::math::SphericalHarmonics::calc (C++ function), [1] rascal::math::SphericalHarmonics::compute_assoc_legendre_polynom (C++ function) rascal::math::SphericalHarmonics::compute_cos_sin_angle_multiples (C++ function) rascal::math::SphericalHarmonics::compute_spherical_harmonics (C++ function) rascal::math::SphericalHarmonics::compute_spherical_harmonics_derivatives (C++ function) rascal::math::SphericalHarmonics::get_assoc_legendre_polynom_raw (C++ function) rascal::math::SphericalHarmonics::get_harmonics (C++ function) rascal::math::SphericalHarmonics::get_harmonics_derivatives (C++ function) rascal::math::SphericalHarmonics::precompute (C++ function) rascal::math::SphericalHarmonics::SphericalHarmonics (C++ function) rascal::rascal::GradientTestFixture (C++ class) rascal::rascal::GradientTestFixture::fd_error_tol (C++ member) rascal::rascal::GradientTestFixture::VerbosityValue (C++ enum) rascal::rascal::GradientTestFixture::VerbosityValue::DEBUG (C++ enumerator) rascal::rascal::GradientTestFixture::VerbosityValue::INFO (C++ enumerator) rascal::rascal::GradientTestFixture::VerbosityValue::NORMAL (C++ enumerator) rascal::rascal::RepresentationCalculatorGradientFixture (C++ class) rascal::rascal::RepresentationCalculatorGradientFixture::advance_center (C++ function) rascal::rascal::RepresentationCalculatorGradientFixture::fd_error_tol (C++ member) rascal::rascal::RepresentationCalculatorGradientFixture::RepresentationCalculatorGradientFixture (C++ function) rascal::rascal::RepresentationCalculatorGradientProvider (C++ class) rascal::rascal::test_gradients (C++ function) rascal::SparseKernel (C++ class) rascal::SparseKernel::compute (C++ function) rascal::SparseKernel::compute_derivative (C++ function) rascal::SparseKernel::identifiers (C++ member) rascal::SparseKernel::parameters (C++ member) rascal::SparseKernel::SparseKernel (C++ function) rascal::SparseKernel::target_type (C++ member)

S

size (rascal.representations.SortedCoulombMatrix attribute) soap_type (rascal.representations.SphericalCovariants attribute) (rascal.representations.SphericalInvariants attribute)

SortedCoulombMatrix (class in rascal.representations) SphericalCovariants (class in rascal.representations) SphericalInvariants (class in rascal.representations)

T

transform() (rascal.representations.SortedCoulombMatrix method), [1] (rascal.representations.SphericalCovariants method), [1] (rascal.representations.SphericalInvariants method), [1]

U

update_hyperparameters() (rascal.representations.SortedCoulombMatrix method) (rascal.representations.SphericalCovariants method) (rascal.representations.SphericalInvariants method)