Data Types List

Here are the data types with brief descriptions:

Mtblite_adjlist	Implementation of a sparse neighbour map in compressed sparse row format
Cadjacency_list	Neighbourlist in CSR format
Mtblite_api_calculator	API export for managing tight-binding parameters and calculators
Cvp_calculator	Void pointer to calculator type
Mtblite_api_container	API export for managing interaction containers
Cvp_container	Void pointer to a container instance
Mtblite_api_context	API export for environment context setup
Cvp_context	Void pointer to manage calculation context
Ccallback	Interface for callbacks used in custom logger
Mtblite_api_double_dictionary
Cvp_double_dictionary
Mtblite_api_error	API export for error handling
Cvp_error	Void pointer to error handle
Mtblite_api_param	API export for managing parametrization records
Cvp_param	Void pointer to manage parametrization records
Mtblite_api_result	API export for managing calculation results
Cvp_result	Void pointer holding results of a calculation
Mtblite_api_structure	API export for working with molecular structure data objects
Cvp_structure	Void pointer to molecular structure data
Mtblite_api_table	API export for managing data tables
Cvp_table	Void pointer to manage general data tables
Cvp_array	Void pointer to manage general data arrays
Mtblite_api_utils	Provides utilities used for all API export modules
Cstrlen
Mtblite_basis_slater	Implements expansion of Slater functions to contracted Gaussian functions
Cslater_to_gauss
Mtblite_basis_type	Gaussian type basis set data
Ccgto_type	Contracted Gaussian type basis function
Cbasis_type	Collection of information regarding the basis set of a system
Cget_cutoff	Get optimal real space cutoff for integral evaluation
Mtblite_blas_level1	High-level interface to level 1 basic linear algebra subprogram operations
Cwrap_dot	Forms the dot product of two vectors
Mtblite_blas_level2	High-level interface to level 2 basic linear algebra subprogram operations
Cwrap_gemv	Performs one of the matrix-vector operations
Cwrap_symv	Performs the matrix-vector operation
Mtblite_blas_level3	High-level interface to level 3 basic linear algebra subprogram operations
Cwrap_gemm	Performs one of the matrix-matrix operations
Cwrap_trsm	Solves one of the matrix equations
Cwrap_symm	Performs one of the symmetric matrix-matrix operations
Mtblite_ceh_ceh
Cceh_h0spec	Specification of the CEH hamiltonian
Mtblite_classical_halogen	Classical correction term for halogen bonding contributions
Chalogen_correction	Container for evaluating halogen bonding energy terms by a classical potential
Mtblite_container_cache	Definition of restart data cache
Ccontainer_cache	Restart data for an interaction container
Cresize	Reallocate list of containers
Mtblite_container_list	Definition of list of general interaction contaienrs
Ccontainer_list	List of interaction containers
Cresize	Reallocate list of containers
Ccache_list	List of container cache instances
Mtblite_container_type	Definition of abstract base class for general interactions
Ccontainer_type	Abstract base class for interactions containers
Mtblite_context_logger	Logger to display strings
Ccontext_logger	Base class defining the logger interface
Cmessage	Entry point for displaying a string in the logger
Mtblite_context_solver	Abstract base class for an electronic solver
Ccontext_solver	Abstract base class for creating electronic solver instances
Cnew	Create new electronic solver
Mtblite_context_terminal	Support for ANSI escape sequences to get colorful terminal output
Coperator(+)
Coperator(//)
Ccontext_terminal	Colorizer class for handling colorful output in the terminal
Mtblite_coulomb_cache	Data container for mutable data in electrostatic calculations
Ccoulomb_cache
Mtblite_coulomb_charge_effective	Isotropic second-order electrostatics using an effective Coulomb operator
Ceffective_coulomb	Effective, Klopman-Ohno-type, second-order electrostatics
Caverage_interface	Average Hubbard parameter for two shells
Mtblite_coulomb_charge_gamma	Isotropic second-order electrostatics using the DFTB Coulomb functional
Cgamma_coulomb	DFTB Gamma functional second-order electrostatics
Mtblite_coulomb_charge_type	General isotropic second-order electrostatics model
Ccoulomb_charge_type	General second-order electrostatics
Cget_coulomb_matrix	Evaluate coulomb matrix
Mtblite_coulomb_ewald	Helper tools for dealing with Ewald summation related calculations
Cget_value	Interaction at specified distance
Mtblite_coulomb_multipole	Anisotropic second-order electrostatics using a damped multipole expansion
Cdamped_multipole	Container to handle multipole electrostatics
Mtblite_coulomb_thirdorder	Isotropic third-order onsite correction
Consite_thirdorder	Onsite correction for third-order charge expansion
Mtblite_coulomb_type	Definition of the abstract base class for electrostatic and coulombic interactions
Ccoulomb_type	General base class for Coulombic interactions
Mtblite_cutoff	Realspace cutoff and lattice point generator utilities
Cget_lattice_points
Mtblite_data_spin	Spin constants
Cget_spin_constant	Get spin constant for species
Mtblite_disp_cache	Reusable data container for dispersion related calculations
Cdispersion_cache
Mtblite_disp_d3	Semiclassical DFT-D3 dispersion correction
Cd3_dispersion	Container for DFT-D3 type dispersion correction
Mtblite_disp_d4	Generally applicable charge-dependent London-dispersion correction, DFT-D4
Cd4_dispersion	Container for self-consistent D4 dispersion interactions
Mtblite_disp_type	Definition of abstract base class for dispersion interactions
Cdispersion_type	Abstract base class for dispersion interactions
Mtblite_double_dictionary
Cdouble_dictionary_type
Mtblite_external_field	Interaction of Hamiltonian with external fields
Celectric_field	Container for contribution from an instantaneous electric field
Mtblite_fit_newuoa	NEWUOA: NEW **U**nconstrained **O**ptimization **A**lgorithm
Cobjective_function
Mtblite_fit_settings	Declaration of options for the optimization driver
Cfit_settings	Optimization configuration
Mtblite_integral_diat_trafo
Cdiat_trafo_cache	Thread-private reusable cache for one atom-pair transformation
Mtblite_integral_native_integrals	Implementation of native overlap, dipole, and quadrupole integrals
Cget_overlap
Cget_dipole_integrals
Cget_multipole_integrals
Mtblite_integral_type	Declaration of an integral storage container to collect all overlap related integrals
Cintegral_type	Integral container to store all overlap related integrals
Mtblite_io_data_hdf5	Implementation of HDF5 data handler
Chdf5_data
Mtblite_io_data_npz	Implementation of NPZ data handler
Cnpz_data
Mtblite_io_data_type	Abstract data handler API used by restart and post-processing output
Ciodata_type	Abstract interface for file-backed named array storage
Ciodata_record	Description of a dataset stored in an iodata container
Clist	List logical datasets in a storage backend
Mtblite_io_numpy_crc32	Implementation of cyclic redundancy check hashing function, used to check the integrity of data in zip files
Ccrc32_hash	Compute crc32 checksum
Mtblite_io_numpy_load	Implementation of npy input routines
Cload_npy
Mtblite_io_numpy_loadz	Implementation of npy input routines
Cload_npz	Interface for loading npz files
Mtblite_io_numpy_save	Implementation of saving multidimensional arrays to npy files
Csave_npy
Mtblite_io_numpy_savez	Implementation of saving multidimensional arrays to npz files
Csave_npz
Mtblite_io_numpy_utils	This module provides helper routines for numpy file handling
Creader_type
Cnew_reader
Cread
Mtblite_io_numpy_zip	Provide routines for handling zip files
Czip_file
Mtblite_io_tag	Implementation of tagged input and output files
Cwrite_tagged
Cread_tagged
Ctagged_entry
Ctagged_data
Mtblite_lapack_getrf	Wrapper rountines for LU factorization
Cwrap_getrf	Computes an LU factorization of a general M-by-N matrix A using partial pivoting with row interchanges
Mtblite_lapack_getri	Wrappers to obtain the inverse of a matrix
Cwrap_getri	Computes the inverse of a matrix using the LU factorization computed by ?GETRF
Mtblite_lapack_getrs	Wrappers to solve a system of linear equations
Cwrap_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
Mtblite_lapack_potrf	Computes the Cholesky factorization of a real symmetric positive definite matrix A
Cwrap_potrf	Computes the Cholesky factorization of a real symmetric positive definite matrix A
Mtblite_lapack_solver	LAPACK based eigenvalue solvers
Clapack_solver	Generator for LAPACK based electronic solvers
Mtblite_lapack_sygst	Reduces a real symmetric-definite generalized eigenproblem to standard form
Cwrap_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
Csygvd_solver	Wrapper class for solving symmetric general eigenvalue problems
Mtblite_lapack_sygvr
Csygvr_solver
Mtblite_output_format	Functional procedures for creating strings from intrinsic data types
Cformat_string
Mtblite_output_property	Simple derived type with formatted IO procedure to provide simple debug printing
Cproperty
Mtblite_param	Defininition of the parametrization data format
Cparam_record	Complete self-contained representation of a complete parametrization record
Mtblite_param_charge	Definition of the isotropic second-order electrostatic model
Ccharge_record	Parametrization record for the isotropic second-order electrostatics
Ccharge_mask	Masking for the isotropic electrostatic model
Ccount
Mtblite_param_dispersion	Definition of the dispersion corrections
Cdispersion_record	Parametrization record specifying the dispersion model
Cdispersion_mask	Masking for the dispersion model
Ccount
Mtblite_param_element	Definition of the element specific parameter records
Celement_record	Representation of the element specific parameters
Celement_mask	Masking for the element record
Ccount
Mtblite_param_halogen	Defines model for the halogen bonding model
Chalogen_record	Parametrization model for the halogen bonding
Chalogen_mask	Masking for the halogen bonding model
Ccount
Mtblite_param_hamiltonian	Defines model for the Hamiltonian parameters
Chamiltonian_record	Hamiltonian parametrization record
Chamiltonian_mask	Masking for the Hamiltonian parameter record
Ccount
Mtblite_param_mask	Collection of the parameter masking
Cparam_mask	Definition of the complete parameter mask
Ccount
Mtblite_param_multipole	Definition of the anisotropic second-order electrostatic contributions
Cmultipole_record	Representation of the multipolar electrostatics
Cmultipole_mask	Masking for the anisotropic electrostatic parametrization
Ccount
Mtblite_param_post_processing	Proxy module for rexport and list-type post-processing record container
Cpost_processing_record_list
Mtblite_param_post_processing_molmom
Cmolmom_record	Record specifying the molecular multipole moments post-processing
Cmolmom_mask	Masking for the molecular multipole moments post-processing
Ccount
Mtblite_param_post_processing_type	Defines the abstract base post-processing record type
Cpost_processing_record	Abstract post-processing record base type
Mtblite_param_post_processing_xtbml	Definition of the dispersion corrections
Cxtbml_record	Record specifying the xTB-ML features post-processing
Cxtbml_mask	Masking for the xTB-ML features post-processing
Ccount
Mtblite_param_repulsion	Definition of the repulsion interactions
Crepulsion_record	Parametrization records describing the repulsion interactions
Crepulsion_mask	Provides a mask for the repulsion model
Ccount
Mtblite_param_serde	Definition of a parameter record with serde properties. Each record knows how to serialize and deserialize itself
Cserde_record	Serializable and deserializable parameter record
Cload_from_toml	Read parametrization data from TOML data structure
Mtblite_param_thirdorder	Definition of the isotropic third-order electrostatic contributions
Cthirdorder_record	Parametrization record for third-order electrostatic contributions
Cthirdorder_mask	Masking for the third order electrostatics
Ccount
Mtblite_partition	Work partitioning for externally distributed calculations
Cwork_partition	Cyclic partition of the work of an interaction loop
Mtblite_post_processing_list
Cpost_processing_list	List of post-processing methods
Cadd_post_processing
Mtblite_post_processing_molmom
Cmolecular_moments	Molecular moments as post-processing method
Mtblite_post_processing_type
Cpost_processing_type	Abstract base class for post-processing methods
Ccompute
Mtblite_post_processing_wbo
Cwiberg_bond_orders	Wiberg-Mayer bond orders as post-processing method
Mtblite_post_processing_xtbml
Cxtbml_type	XTB-ML features as post-processing method
Mtblite_post_processing_xtbml_cache	Data container for mutable data in the xtb-ML feature calculation
Cxtbml_cache	Cache for xTB-ML features calculation
Mtblite_post_processing_xtbml_convolution
Cxtbml_convolution	Convolution xTB-ML features
Mtblite_post_processing_xtbml_density
Cxtbml_density_features	Density-based xTB-ML features
Mtblite_post_processing_xtbml_energy
Cxtbml_energy_features	Energy-based xTB-ML features
Mtblite_post_processing_xtbml_features
Cxtbml_feature_type	Abstract base class for xTB-ML features
Mtblite_post_processing_xtbml_geometry
Cxtbml_geometry_features	Geometry-based xTB-ML features
Mtblite_post_processing_xtbml_orbital
Cxtbml_orbital_features	Orbital energy-based xTB-ML features
Mtblite_repulsion_effective	Classical repulsion interaction as used with the xTB Hamiltonian
Ctb_repulsion	Container to evaluate classical repulsion interactions for the xTB Hamiltonian
Mtblite_repulsion_type	Definition of the abstract base class for classical interactions
Crepulsion_type	Abstract base class for classical interactions, like repulsion interactions
Mtblite_results	Container for holding results produced by a calculation
Cresults_type	Results container
Mtblite_scf_diag	Declaration of the abstract base class for electronic solvers based on diagonalization
Cdiag_solver_type	Abstract base class for electronic solvers
Csolve_sp
Mtblite_scf_info	Definition of information container on density dependence
Cscf_info	Small info container about density dependence
Cmax
Mtblite_scf_mixer_broyden	Implementation of a modified Broyden mixing
Cbroyden_input	Configuration for the Broyden mixer
Cbroyden_mixer	Electronic mixer using modified Broyden scheme
Mtblite_scf_mixer_input
Cmixer_input	Input for selecting electronic mixer
Canneal_input
Mtblite_scf_mixer_type	Provides base class for electronic mixing routines
Cmixer_type	Abstract base class for electronic mixing
Cset_1d	Set new density from 1D array
Mtblite_scf_potential	Implementation of the density dependent potential and its contribution to the effective Hamiltonian
Cpotential_type	Container for density dependent potential-shifts
Mtblite_scf_solver	Declaration of the abstract base class for electronic solvers
Csolver_type	Abstract base class for electronic solvers
Cget_density
Mtblite_solvation_alpb	Analytical linearized Poisson-Boltzmann implicit solvation model
Calpb_input	Input for ALPB solvation
Calpb_solvation	Definition of ALPB/GBSA model
Mtblite_solvation_born	Integrator for Born radii based on the Onufriev-Bashford-Case model
Cborn_integrator	Implementation of GBOBC integrator
Mtblite_solvation_cds	Cavity, dispersion and surface contribution to the solvation free energy
Ccds_input	Input for CDS model
Ccds_solvation	Definition of the CDS model
Mtblite_solvation_data	Element specific data for solvation models
Csolvent_data	Solvent specific parameters
Cget_vdw_rad_d3	Get D3 van-der-Waals radius for a species
Cget_vdw_rad_cosmo	Get COSMO van-der-Waals radius for a species
Cget_vdw_rad_bondi	Get Bondi van-der-Waals radius for a species
Mtblite_solvation_input	Collection of the configuration types for all available implicit solvation models
Csolvation_input	Collection of possible solvation models
Mtblite_solvation_shift
Cshift_input	Provide constructor for shift input
Cshift_solvation	Provide constructor for shift
Mtblite_solvation_surface	Surface integrator for solvent accessible surface area
Csurface_integrator
Mtblite_solvation_type	Definition of an abstract base class for defining solvation models
Csolvation_type	Abstract base class for solvation models
Mtblite_spin	Implementation of spin-interactions for spin-polarized tight-binding
Cspin_polarization	On-site spin-interaction
Mtblite_timer	Implementation of a timer class to obtain runtimes for code ranges
Ctimer_type
Mtblite_wavefunction_guess	Implementation of the guess wavefunctions
Csad_guess
Ceeq_guess
Ceeqbc_guess
Mtblite_wavefunction_spin	Handling of spin information in the wavefunction
Cmagnet_to_updown	Convert a charge-magnetization representation into an up-down representation
Cupdown_to_magnet	Convert an up-down representation into a charge-magnetization representation
Mtblite_wavefunction_type	Declaration of a tight-binding wavefunction
Cwavefunction_type	Tight-binding wavefunction
Mtblite_wignerseitz	Implementation of finding the relevant nearest neighbours in a Wigner-Seitz cell
Cwignerseitz_cell	Information on Wigner-Seitz images
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
Cxtb_calculator	Extended tight-binding calculator
Cparam_h0spec	Specification of the Hamiltonian
Cxtb_config	Configuration for calculator
Mtblite_xtb_coulomb	Collects all Coulomb related interaction in as single interaction container
Ctb_coulomb	Collection of Coulombic interactions
Mtblite_xtb_gfn1	Implementation of the GFN1-xTB Hamiltonian to parametrize an xTB calculator
Cgfn1_h0spec	Specification of the GFN1-xTB effective Hamiltonian
Mtblite_xtb_gfn2	Implementation of the GFN2-xTB Hamiltonian to parametrize an xTB calculator
Cgfn2_h0spec	Specification of the
Mtblite_xtb_h0	Implementation of the effective core Hamiltonian used in the extended tight binding
Ctb_hamiltonian
Mtblite_xtb_ipea1	Implementation of the IPEA1-xTB Hamiltonian to parametrize an xTB calculator
Cipea1_h0spec	Specification of the IPEA1-xTB effective Hamiltonian
Mtblite_xtb_spec	Definition of an abstract base class of the generator for the Hamiltonian
Ctb_h0spec	Specification of the effective Hamiltonian
Cget_hscale	Generator for the enhancement factor to for scaling Hamiltonian elements
Ctblite_xtb_config	Configuration for calculator setup