Modules List

Here is a list of all documented modules with brief descriptions:

Mtblite_adjlist	Implementation of a sparse neighbour map in compressed sparse row format
Mtblite_api_calculator	API export for managing tight-binding parameters and calculators
Mtblite_api_container	API export for managing interaction containers
Mtblite_api_context	API export for environment context setup
Mtblite_api_error	API export for error handling
Mtblite_api_features	API export for the feature information of the library
Mtblite_api_param	API export for managing parametrization records
Mtblite_api_result	API export for managing calculation results
Mtblite_api_solvation	API export for managing interaction containers
Mtblite_api_structure	API export for working with molecular structure data objects
Mtblite_api_table	API export for managing data tables
Mtblite_api_utils	Provides utilities used for all API export modules
Mtblite_api_version	API export for the version information of the library
Mtblite_basis	Proxy module for the basis set related procedures and types
Mtblite_basis_ortho	Gram-Schmidt orthonormalization routines for contracted Gaussian basis functions
Mtblite_basis_slater	Implements expansion of Slater functions to contracted Gaussian functions
Mtblite_basis_type	Gaussian type basis set data
Mtblite_blas	Proxy module to reexport high-level basic linear algebra subprogram wrappers
Mtblite_blas_level1	High-level interface to level 1 basic linear algebra subprogram operations
Mtblite_blas_level2	High-level interface to level 2 basic linear algebra subprogram operations
Mtblite_blas_level3	High-level interface to level 3 basic linear algebra subprogram operations
Mtblite_ceh_singlepoint	Implementation of the single point calculation for the CEH model
Mtblite_classical_halogen	Classical correction term for halogen bonding contributions
Mtblite_container_cache	Definition of restart data cache
Mtblite_container_list	Definition of list of general interaction contaienrs
Mtblite_container_type	Definition of abstract base class for general interactions
Mtblite_context	Proxy module for the calculation context related data types
Mtblite_context_logger	Logger to display strings
Mtblite_context_solver	Abstract base class for an electronic solver
Mtblite_context_terminal	Support for ANSI escape sequences to get colorful terminal output
Mtblite_coulomb	Proxy module for handling Coulomb-type interactions
Mtblite_coulomb_cache	Data container for mutable data in electrostatic calculations
Mtblite_coulomb_charge	Proxy module for defining isotropic electrostatic interactions
Mtblite_coulomb_charge_effective	Isotropic second-order electrostatics using an effective Coulomb operator
Mtblite_coulomb_charge_gamma	Isotropic second-order electrostatics using the DFTB Coulomb functional
Mtblite_coulomb_charge_type	General isotropic second-order electrostatics model
Mtblite_coulomb_ewald	Helper tools for dealing with Ewald summation related calculations
Mtblite_coulomb_multipole	Anisotropic second-order electrostatics using a damped multipole expansion
Mtblite_coulomb_thirdorder	Isotropic third-order onsite correction
Mtblite_coulomb_type	Definition of the abstract base class for electrostatic and coulombic interactions
Mtblite_cutoff	Realspace cutoff and lattice point generator utilities
Mtblite_data	Proxy module for providing access to element data
Mtblite_data_spin	Spin constants
Mtblite_disp	Proxy module for dispersion interactions
Mtblite_disp_cache	Reusable data container for dispersion related calculations
Mtblite_disp_d3	Semiclassical DFT-D3 dispersion correction
Mtblite_disp_d4	Generally applicable charge-dependent London-dispersion correction, DFT-D4
Mtblite_disp_type	Definition of abstract base class for dispersion interactions
Mtblite_external_field	Interaction of Hamiltonian with external fields
Mtblite_fit_newuoa	NEWUOA: NEW **U**nconstrained **O**ptimization **A**lgorithm
Mtblite_fit_settings	Declaration of options for the optimization driver
Mtblite_integral_native_integrals	Implementation of native overlap, dipole, and quadrupole integrals
Mtblite_integral_trafo	Implementation of transformations from cartesian to spherical harmonic basis functions and adjoint transformation for contravariant vectors from spherical harmonic to cartesian basis functions, as well as the inverse of the latter
Mtblite_integral_type	Declaration of an integral storage container to collect all overlap related integrals
Mtblite_io_data	Factory module for selecting NPZ or HDF5 structured array handlers
Mtblite_io_data_hdf5	Implementation of HDF5 data handler
Mtblite_io_data_npz	Implementation of NPZ data handler
Mtblite_io_data_type	Abstract data handler API used by restart and post-processing output
Mtblite_io_molden	The Molden writer produces a Molden input with the following sections:
Mtblite_io_numpy	Implementation of npy input and output routines
Mtblite_io_numpy_constants	Headers for numpy file formats and zip file format
Mtblite_io_numpy_crc32	Implementation of cyclic redundancy check hashing function, used to check the integrity of data in zip files
Mtblite_io_numpy_load	Implementation of npy input routines
Mtblite_io_numpy_loadz	Implementation of npy input routines
Mtblite_io_numpy_save	Implementation of saving multidimensional arrays to npy files
Mtblite_io_numpy_savez	Implementation of saving multidimensional arrays to npz files
Mtblite_io_numpy_utils	This module provides helper routines for numpy file handling
Mtblite_io_numpy_zip	Provide routines for handling zip files
Mtblite_io_tag	Implementation of tagged input and output files
Mtblite_lapack	Proxy module to reexport high-level linear algebra package wrappers
Mtblite_lapack_geqp3	Wrapper routines for computing a rank-revealing, column-pivoted economy QR decomposition of a general rectangular matrix
Mtblite_lapack_getrf	Wrapper rountines for LU factorization
Mtblite_lapack_getri	Wrappers to obtain the inverse of a matrix
Mtblite_lapack_getrs	Wrappers to solve a system of linear equations
Mtblite_lapack_potrf	Computes the Cholesky factorization of a real symmetric positive definite matrix A
Mtblite_lapack_solver	LAPACK based eigenvalue solvers
Mtblite_lapack_sygst	Reduces a real symmetric-definite generalized eigenproblem to standard form
Mtblite_lapack_sygvd	Wrapper to symmetric divide-and-conquer solver for general eigenvalue problems
Mtblite_mesh_lebedev	Generator for Lebedev-Laikov grids. Adapted from John Burkardt's portation of Dmitri Laikov's C implementation of
Mtblite_output_ascii	Implementation of terminal or text file output
Mtblite_output_format	Functional procedures for creating strings from intrinsic data types
Mtblite_output_property	Simple derived type with formatted IO procedure to provide simple debug printing
Mtblite_param	Defininition of the parametrization data format
Mtblite_param_charge	Definition of the isotropic second-order electrostatic model
Mtblite_param_dispersion	Definition of the dispersion corrections
Mtblite_param_element	Definition of the element specific parameter records
Mtblite_param_halogen	Defines model for the halogen bonding model
Mtblite_param_hamiltonian	Defines model for the Hamiltonian parameters
Mtblite_param_mask	Collection of the parameter masking
Mtblite_param_multipole	Definition of the anisotropic second-order electrostatic contributions
Mtblite_param_post_processing	Proxy module for rexport and list-type post-processing record container
Mtblite_param_post_processing_type	Defines the abstract base post-processing record type
Mtblite_param_post_processing_xtbml	Definition of the dispersion corrections
Mtblite_param_repulsion	Definition of the repulsion interactions
Mtblite_param_serde	Definition of a parameter record with serde properties. Each record knows how to serialize and deserialize itself
Mtblite_param_thirdorder	Definition of the isotropic third-order electrostatic contributions
Mtblite_partition	Work partitioning for externally distributed calculations
Mtblite_post_processing_xtbml_cache	Data container for mutable data in the xtb-ML feature calculation
Mtblite_repulsion	Proxy module for repulsion interactions
Mtblite_repulsion_effective	Classical repulsion interaction as used with the xTB Hamiltonian
Mtblite_repulsion_type	Definition of the abstract base class for classical interactions
Mtblite_results	Container for holding results produced by a calculation
Mtblite_scf	Proxy module for rexports from SCF related modules
Mtblite_scf_diag	Declaration of the abstract base class for electronic solvers based on diagonalization
Mtblite_scf_info	Definition of information container on density dependence
Mtblite_scf_iterator	Iterator for evaluating the Hamiltonian self-consistently
Mtblite_scf_mixer	Provides an electronic mixer implementation
Mtblite_scf_mixer_broyden	Implementation of a modified Broyden mixing
Mtblite_scf_mixer_type	Provides base class for electronic mixing routines
Mtblite_scf_potential	Implementation of the density dependent potential and its contribution to the effective Hamiltonian
Mtblite_scf_solver	Declaration of the abstract base class for electronic solvers
Mtblite_solvation	Proxy module for implicit solvation models
Mtblite_solvation_alpb	Analytical linearized Poisson-Boltzmann implicit solvation model
Mtblite_solvation_born	Integrator for Born radii based on the Onufriev-Bashford-Case model
Mtblite_solvation_cds	Cavity, dispersion and surface contribution to the solvation free energy
Mtblite_solvation_cm5	Implements CM5 charges and derivatives. See: J. Chem. Theory Comput. 2012, 8, 2, 527–541 https://doi.org/10.1021/ct200866d
Mtblite_solvation_data	Element specific data for solvation models
Mtblite_solvation_data_alpb	ALPB/GBSA parameters
Mtblite_solvation_data_cds	CDS parameters
Mtblite_solvation_data_shift	ALPB/GBSA shift parameters
Mtblite_solvation_input	Collection of the configuration types for all available implicit solvation models
Mtblite_solvation_surface	Surface integrator for solvent accessible surface area
Mtblite_solvation_type	Definition of an abstract base class for defining solvation models
Mtblite_spin	Implementation of spin-interactions for spin-polarized tight-binding
Mtblite_timer	Implementation of a timer class to obtain runtimes for code ranges
Mtblite_toml	Proxy module for TOML library implementation
Mtblite_version	Interfaces to query the version information of the library
Mtblite_wavefunction	Proxy module for wavefunction related types and procedures
Mtblite_wavefunction_fermi	Implementation of a Fermi distribution for filling the electronic levels
Mtblite_wavefunction_guess	Implementation of the guess wavefunctions
Mtblite_wavefunction_localization	Proxy module for wavefunction orbital localization types and procedures
Mtblite_wavefunction_localization_jacobi	Jacobi pair-rotation optimizer repeatedly rotates pairs of orbitals to maximize the sum of squared diagonal elements of the stacked operators
Mtblite_wavefunction_localization_type	Declaration of the abstract orbital localization method
Mtblite_wavefunction_mulliken	Wavefunction analysis via Mulliken populations
Mtblite_wavefunction_restart	Implementation for reading and writing restart files
Mtblite_wavefunction_spin	Handling of spin information in the wavefunction
Mtblite_wavefunction_type	Declaration of a tight-binding wavefunction
Mtblite_wignerseitz	Implementation of finding the relevant nearest neighbours in a Wigner-Seitz cell
Mtblite_xtb	This module contains reexports for the tblite_xtb_calculator::xtb_calculator class and the possible parametrizations via tblite_xtb_gfn1, tblite_xtb_gfn2, and tblite_xtb_ipea1. The main entry point for performing calculations is provided with tblite_xtb_singlepoint::xtb_singlepoint
Mtblite_xtb_calculator	Implementation of calculator type for the extended-tight binding Hamiltonian. The tblite_xtb_calculator::xtb_calculator collects the basic interactions required to perform a tight-binding calculation
Mtblite_xtb_coulomb	Collects all Coulomb related interaction in as single interaction container
Mtblite_xtb_gfn1	Implementation of the GFN1-xTB Hamiltonian to parametrize an xTB calculator
Mtblite_xtb_gfn2	Implementation of the GFN2-xTB Hamiltonian to parametrize an xTB calculator
Mtblite_xtb_h0	Implementation of the effective core Hamiltonian used in the extended tight binding
Mtblite_xtb_ipea1	Implementation of the IPEA1-xTB Hamiltonian to parametrize an xTB calculator
Mtblite_xtb_singlepoint	Implementation of the single point calculation for a self-consistent extended tight-binding Hamiltonian
Mtblite_xtb_spec	Definition of an abstract base class of the generator for the Hamiltonian