Class Hierarchy

This inheritance list is sorted roughly, but not completely, alphabetically:

Ctblite_post_processing_list::add_post_processing
Ctblite_adjlist::adjacency_list	Neighbourlist in CSR format
Ctblite_solvation_alpb::alpb_input	Input for ALPB solvation
Ctblite_scf_mixer_input::anneal_input
Ctblite_coulomb_charge_effective::average_interface	Average Hubbard parameter for two shells
Ctblite_basis_type::basis_type	Collection of information regarding the basis set of a system
Ctblite_solvation_born::born_integrator	Implementation of GBOBC integrator
Ctblite_scf_mixer_broyden::broyden_input	Configuration for the Broyden mixer
Ctblite_container_list::cache_list	List of container cache instances
Ctblite_api_context::callback	Interface for callbacks used in custom logger
Ctblite_solvation_cds::cds_input	Input for CDS model
Ctblite_basis_type::cgto_type	Contracted Gaussian type basis function
Ctblite_param_charge::charge_mask	Masking for the isotropic electrostatic model
Ctblite_post_processing_type::compute
Ctblite_container_cache::container_cache	Restart data for an interaction container
Ccontainer_type
Ctblite_xtb_coulomb::tb_coulomb	Collection of Coulombic interactions
Ctblite_container_type::container_type	Abstract base class for interactions containers
Ctblite_container_list::container_list	List of interaction containers
Ctblite_coulomb_type::coulomb_type	General base class for Coulombic interactions
Ctblite_coulomb_charge_type::coulomb_charge_type	General second-order electrostatics
Ctblite_coulomb_charge_effective::effective_coulomb	Effective, Klopman-Ohno-type, second-order electrostatics
Ctblite_coulomb_charge_gamma::gamma_coulomb	DFTB Gamma functional second-order electrostatics
Ctblite_coulomb_multipole::damped_multipole	Container to handle multipole electrostatics
Ctblite_coulomb_thirdorder::onsite_thirdorder	Onsite correction for third-order charge expansion
Ctblite_disp_type::dispersion_type	Abstract base class for dispersion interactions
Ctblite_disp_d3::d3_dispersion	Container for DFT-D3 type dispersion correction
Ctblite_disp_d4::d4_dispersion	Container for self-consistent D4 dispersion interactions
Ctblite_external_field::electric_field	Container for contribution from an instantaneous electric field
Ctblite_repulsion_type::repulsion_type	Abstract base class for classical interactions, like repulsion interactions
Ctblite_classical_halogen::halogen_correction	Container for evaluating halogen bonding energy terms by a classical potential
Ctblite_repulsion_effective::tb_repulsion	Container to evaluate classical repulsion interactions for the xTB Hamiltonian
Ctblite_solvation_type::solvation_type	Abstract base class for solvation models
Ctblite_solvation_alpb::alpb_solvation	Definition of ALPB/GBSA model
Ctblite_solvation_cds::cds_solvation	Definition of the CDS model
Ctblite_solvation_shift::shift_solvation	Provide constructor for shift
Ctblite_spin::spin_polarization	On-site spin-interaction
Ctblite_context_logger::context_logger	Base class defining the logger interface
Ctblite_context_solver::context_solver	Abstract base class for creating electronic solver instances
Ctblite_lapack_solver::lapack_solver	Generator for LAPACK based electronic solvers
Ctblite_context_terminal::context_terminal	Colorizer class for handling colorful output in the terminal
Ctblite_coulomb_cache::coulomb_cache
Ctblite_param_charge::count
Ctblite_param_dispersion::count
Ctblite_param_element::count
Ctblite_param_halogen::count
Ctblite_param_hamiltonian::count
Ctblite_param_mask::count
Ctblite_param_multipole::count
Ctblite_param_post_processing_molmom::count
Ctblite_param_post_processing_xtbml::count
Ctblite_param_repulsion::count
Ctblite_param_thirdorder::count
Ctblite_io_numpy_crc32::crc32_hash	Compute crc32 checksum
Ctblite_integral_diat_trafo::diat_trafo_cache	Thread-private reusable cache for one atom-pair scaling
Ctblite_disp_cache::dispersion_cache
Ctblite_param_dispersion::dispersion_mask	Masking for the dispersion model
Ctblite_double_dictionary::double_dictionary_type
Ctblite_wavefunction_guess::eeq_guess
Ctblite_wavefunction_guess::eeqbc_guess
Ctblite_param_element::element_mask	Masking for the element record
Ctblite_coulomb_ewald::ewald_cache	Cell-dependent reciprocal coefficients, shared by energies and derivatives. These do not depend on coordinates or on the work partition
Ctblite_output_format::format_string
Ctblite_coulomb_charge_type::get_coulomb_matrix	Evaluate coulomb matrix
Ctblite_basis_type::get_cutoff	Get optimal real space cutoff for integral evaluation
Ctblite_scf_solver::get_density
Ctblite_integral_native_integrals::get_dipole_integrals
Ctblite_xtb_spec::get_hscale	Generator for the enhancement factor to for scaling Hamiltonian elements
Ctblite_cutoff::get_lattice_points
Ctblite_integral_native_integrals::get_multipole_integrals
Ctblite_integral_native_integrals::get_overlap
Ctblite_data_spin::get_spin_constant	Get spin constant for species
Ctblite_coulomb_ewald::get_value	Interaction at specified distance
Ctblite_solvation_data::get_vdw_rad_bondi	Get Bondi van-der-Waals radius for a species
Ctblite_solvation_data::get_vdw_rad_cosmo	Get COSMO van-der-Waals radius for a species
Ctblite_solvation_data::get_vdw_rad_d3	Get D3 van-der-Waals radius for a species
Ctblite_param_halogen::halogen_mask	Masking for the halogen bonding model
Ctblite_param_hamiltonian::hamiltonian_mask	Masking for the Hamiltonian parameter record
Ctblite_integral_type::integral_type	Integral container to store all overlap related integrals
Ctblite_io_data_type::iodata_record	Description of a dataset stored in an iodata container
Ctblite_io_data_type::iodata_type	Abstract interface for file-backed named array storage
Ctblite_io_data_hdf5::hdf5_data
Ctblite_io_data_npz::npz_data
Ctblite_wavefunction_localization_jacobi::jacobi_type	Jacobi pair-rotation optimizer
Ctblite_io_data_type::list	List logical datasets in a storage backend
Ctblite_param_serde::load_from_toml	Read parametrization data from TOML data structure
Ctblite_io_numpy_load::load_npy
Ctblite_io_numpy_loadz::load_npz	Interface for loading npz files
Ctblite_wavefunction_localization_type::localization_type	Abstract base class for wavefunction orbital localization methods
Ctblite_wavefunction_localization_fosterboys::fosterboys_localization_type	Foster-Boys localization
Ctblite_wavefunction_spin::magnet_to_updown	Convert a charge-magnetization representation into an up-down representation
Ctblite_scf_info::max
Ctblite_context_logger::message	Entry point for displaying a string in the logger
Ctblite_scf_mixer_input::mixer_input	Input for selecting electronic mixer
Ctblite_scf_mixer_type::mixer_type	Abstract base class for electronic mixing
Ctblite_scf_mixer_broyden::broyden_mixer	Electronic mixer using modified Broyden scheme
Ctblite_param_post_processing_molmom::molmom_mask	Masking for the molecular multipole moments post-processing
Ctblite_param_multipole::multipole_mask	Masking for the anisotropic electrostatic parametrization
Ctblite_context_solver::new	Create new electronic solver
Ctblite_io_numpy_utils::new_reader
Ctblite_fit_newuoa::objective_function
Ctblite_context_terminal::operator(+)
Ctblite_context_terminal::operator(//)
Ctblite_partition::operator(==)
Ctblite_partition::pair_list	Row-wise neighbours of locally owned pairs, including both symmetric blocks. Reused across geometry and SCF updates; ownership depends only on atom count
Ctblite_post_processing_list::post_processing_list	List of post-processing methods
Ctblite_param_post_processing::post_processing_record_list
Ctblite_post_processing_type::post_processing_type	Abstract base class for post-processing methods
Ctblite_post_processing_localization::orbital_localization	Localized molecular orbitals as a post-processing method
Ctblite_post_processing_molmom::molecular_moments	Molecular moments as post-processing method
Ctblite_post_processing_wbo::wiberg_bond_orders	Wiberg-Mayer bond orders as post-processing method
Ctblite_post_processing_xtbml::xtbml_type	XTB-ML features as post-processing method
Ctblite_scf_potential::potential_type	Container for density dependent potential-shifts
Ctblite_wavefunction_localization_type::prepare	Prepare the localization objective to be maximized by the optimizer
Ctblite_output_property::property
Ctblite_io_numpy_utils::read
Ctblite_io_tag::read_tagged
Ctblite_io_numpy_utils::reader_type
Ctblite_param_repulsion::repulsion_mask	Provides a mask for the repulsion model
Ctblite_container_cache::resize	Reallocate list of containers
Ctblite_container_list::resize	Reallocate list of containers
Ctblite_results::results_type	Results container
Ctblite_wavefunction_guess::sad_guess
Ctblite_io_numpy_save::save_npy
Ctblite_io_numpy_savez::save_npz
Ctblite_scf_info::scf_info	Small info container about density dependence
Ctblite_param_serde::serde_record	Serializable and deserializable parameter record
Ctblite_fit_settings::fit_settings	Optimization configuration
Ctblite_param::param_record	Complete self-contained representation of a complete parametrization record
Ctblite_param_charge::charge_record	Parametrization record for the isotropic second-order electrostatics
Ctblite_param_dispersion::dispersion_record	Parametrization record specifying the dispersion model
Ctblite_param_element::element_record	Representation of the element specific parameters
Ctblite_param_halogen::halogen_record	Parametrization model for the halogen bonding
Ctblite_param_hamiltonian::hamiltonian_record	Hamiltonian parametrization record
Ctblite_param_mask::param_mask	Definition of the complete parameter mask
Ctblite_param_multipole::multipole_record	Representation of the multipolar electrostatics
Ctblite_param_post_processing_type::post_processing_record	Abstract post-processing record base type
Ctblite_param_post_processing_localization::orbital_localization_record	Record specifying the orbital localization post-processing
Ctblite_param_post_processing_molmom::molmom_record	Record specifying the molecular multipole moments post-processing
Ctblite_param_post_processing_xtbml::xtbml_record	Record specifying the xTB-ML features post-processing
Ctblite_param_repulsion::repulsion_record	Parametrization records describing the repulsion interactions
Ctblite_param_thirdorder::thirdorder_record	Parametrization record for third-order electrostatic contributions
Ctblite_scf_mixer_type::set_1d	Set new density from 1D array
Ctblite_solvation_shift::shift_input	Provide constructor for shift input
Ctblite_basis_slater::slater_to_gauss
Ctblite_solvation_input::solvation_input	Collection of possible solvation models
Ctblite_scf_diag::solve_sp
Ctblite_solvation_data::solvent_data	Solvent specific parameters
Ctblite_scf_solver::solver_type	Abstract base class for electronic solvers
Ctblite_scf_diag::diag_solver_type	Abstract base class for electronic solvers
Ctblite_lapack_sygvd::sygvd_solver	Wrapper class for solving symmetric general eigenvalue problems
Ctblite_lapack_sygvr::sygvr_solver
Ctblite_api_utils::strlen
Ctblite_solvation_surface::surface_integrator
Ctblite_io_tag::tagged_data
Ctblite_io_tag::tagged_entry
Ctblite_xtb_spec::tb_h0spec	Specification of the effective Hamiltonian
Ctblite_ceh_ceh::ceh_h0spec	Specification of the CEH hamiltonian
Ctblite_xtb_calculator::param_h0spec	Specification of the Hamiltonian
Ctblite_xtb_gfn1::gfn1_h0spec	Specification of the GFN1-xTB effective Hamiltonian
Ctblite_xtb_gfn2::gfn2_h0spec	Specification of the
Ctblite_xtb_ipea1::ipea1_h0spec	Specification of the IPEA1-xTB effective Hamiltonian
Ctblite_xtb_h0::tb_hamiltonian
Ctblite_xtb_config	Configuration for calculator setup
Ctblite_param_thirdorder::thirdorder_mask	Masking for the third order electrostatics
Ctblite_timer::timer_type
Ctblite_wavefunction_spin::updown_to_magnet	Convert an up-down representation into a charge-magnetization representation
Ctblite_api_table::vp_array	Void pointer to manage general data arrays
Ctblite_api_calculator::vp_calculator	Void pointer to calculator type
Ctblite_api_container::vp_container	Void pointer to a container instance
Ctblite_api_context::vp_context	Void pointer to manage calculation context
Ctblite_api_double_dictionary::vp_double_dictionary
Ctblite_api_error::vp_error	Void pointer to error handle
Ctblite_api_param::vp_param	Void pointer to manage parametrization records
Ctblite_api_result::vp_result	Void pointer holding results of a calculation
Ctblite_api_structure::vp_structure	Void pointer to molecular structure data
Ctblite_api_table::vp_table	Void pointer to manage general data tables
Ctblite_wavefunction_type::wavefunction_type	Tight-binding wavefunction
Ctblite_wignerseitz::wignerseitz_cell	Information on Wigner-Seitz images
Ctblite_partition::work_partition	Cyclic partition of the work of an interaction loop
Ctblite_blas_level1::wrap_dot	Forms the dot product of two vectors
Ctblite_blas_level3::wrap_gemm	Performs one of the matrix-matrix operations
Ctblite_blas_level2::wrap_gemv	Performs one of the matrix-vector operations
Ctblite_lapack_geqp3::wrap_geqp3	Computes the column-pivoted economy QR decomposition of a real M-by-N matrix A
Ctblite_lapack_getrf::wrap_getrf	Computes an LU factorization of a general M-by-N matrix A using partial pivoting with row interchanges
Ctblite_lapack_getri::wrap_getri	Computes the inverse of a matrix using the LU factorization computed by ?GETRF
Ctblite_lapack_getrs::wrap_getrs	Solves a system of linear equations A * X = B or A**T * X = B with a general N-by-N matrix A using the LU factorization computed by ?GETRF
Ctblite_lapack_potrf::wrap_potrf	Computes the Cholesky factorization of a real symmetric positive definite matrix A
Ctblite_blas_level1::wrap_swap	Interchanges two vectors
Ctblite_lapack_sygst::wrap_sygst	Reduces a real symmetric-definite generalized eigenproblem to standard form
Ctblite_blas_level3::wrap_symm	Performs one of the symmetric matrix-matrix operations
Ctblite_blas_level2::wrap_symv	Performs the matrix-vector operation
Ctblite_blas_level3::wrap_syrk	Symmetric rank-k update C := alpha*A*A**T + beta*C or alpha*A**T*A + beta*C
Ctblite_blas_level3::wrap_trsm	Solves one of the matrix equations
Ctblite_io_tag::write_tagged
Ctblite_xtb_calculator::xtb_calculator	Extended tight-binding calculator
Ctblite_xtb_calculator::xtb_config	Configuration for calculator
Ctblite_post_processing_xtbml_cache::xtbml_cache	Cache for xTB-ML features calculation
Ctblite_post_processing_xtbml_convolution::xtbml_convolution	Convolution xTB-ML features
Ctblite_post_processing_xtbml_features::xtbml_feature_type	Abstract base class for xTB-ML features
Ctblite_post_processing_xtbml_density::xtbml_density_features	Density-based xTB-ML features
Ctblite_post_processing_xtbml_energy::xtbml_energy_features	Energy-based xTB-ML features
Ctblite_post_processing_xtbml_geometry::xtbml_geometry_features	Geometry-based xTB-ML features
Ctblite_post_processing_xtbml_orbital::xtbml_orbital_features	Orbital energy-based xTB-ML features
Ctblite_param_post_processing_xtbml::xtbml_mask	Masking for the xTB-ML features post-processing
Ctblite_io_numpy_zip::zip_file