Modules List

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

[detail level 12]

►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
Ccallback	Interface for callbacks used in custom logger
Cvp_context	Void pointer to manage calculation context
►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_solvation	API export for managing interaction containers
►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
►Mtblite_api_utils	Provides utilities used for all API export modules
Cstrlen
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
Cslater_to_gauss
►Mtblite_basis_type	Gaussian type basis set data
Cbasis_type	Collection of information regarding the basis set of a system
Ccgto_type	Contracted Gaussian type basis function
Cget_cutoff	Get optimal real space cutoff for integral evaluation
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
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
Mtblite_ceh_singlepoint	Implementation of the single point calculation for the CEH model
►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
►Mtblite_container_type	Definition of abstract base class for general interactions
Ccontainer_type	Abstract base class for interactions containers
Mtblite_context	Proxy module for the calculation context related data types
►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
Ccontext_terminal	Colorizer class for handling colorful output in the terminal
Coperator(+)
Coperator(//)
Mtblite_coulomb	Proxy module for handling Coulomb-type interactions
►Mtblite_coulomb_cache	Data container for mutable data in electrostatic calculations
Ccoulomb_cache
Mtblite_coulomb_charge	Proxy module for defining isotropic electrostatic interactions
►Mtblite_coulomb_charge_effective	Isotropic second-order electrostatics using an effective Coulomb operator
Caverage_interface	Average Hubbard parameter for two shells
Ceffective_coulomb	Effective, Klopman-Ohno-type, second-order electrostatics
►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	Proxy module for providing access to element data
►Mtblite_data_atomicrad	Atomic radii of the elements
Cget_atomic_rad	Get atomic radius for a species
►Mtblite_data_covrad	Covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197), values for metals decreased by 10 %
Cget_covalent_rad	Covalent radii for DFT-D3 coordination number
►Mtblite_data_paulingen	Pauling electronegativities
Cget_pauling_en	Get electronegativity for a species
►Mtblite_data_spin	Spin constants
Cget_spin_constant	Get spin constant for species
Mtblite_disp	Proxy module for dispersion interactions
►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_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_dipole	Implementation of dipole moment integrals
Cget_dipole_integrals
►Mtblite_integral_multipole	Implementation of multipole moment integrals, dipole and quadrupole
Cget_multipole_integrals
►Mtblite_integral_overlap	Implementation of overlap integrals
Cget_overlap
Mtblite_integral_trafo	Implemenation of transformations from cartesian to spherical harmonic basis functions
►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_tag	Implementation of tagged input and output files
Cread_tagged
Ctagged_data
Ctagged_entry
Cwrite_tagged
Mtblite_lapack	Proxy module to reexport high-level linear algebra package wrappers
►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_mesh_lebedev	Generator for Lebedev-Laikov grids. Adapted from John Burkardt's portation of Dmitri Laikov's C implementation of
Mtblite_ncoord	Proxy module to expose coordination number containers
►Mtblite_ncoord_erf	Coordination number implementation with single error function for the CEH and GP3-xTB methods
Cerf_ncoord_type	Coordination number evaluator
►Mtblite_ncoord_erf_en	Coordination number implementation with single error function and EN-weighting for the CEH method
Cerf_en_ncoord_type	Coordination number evaluator
►Mtblite_ncoord_exp	Coordination number implementation using an exponential counting function, same as in dftd3
Cexp_ncoord_type	Coordination number evaluator
►Mtblite_ncoord_gfn	Coordination number implementation using a double exponential counting function
Cgfn_ncoord_type	Coordination number evaluator
►Mtblite_ncoord_type	Declaration of base class for coordination number evalulations
Cncoord_count	Abstract counting function
Cncoord_type	Abstract base class for coordination number evaluator
Mtblite_output_ascii	Implementation of terminal or text file output
►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_mask	Masking for the isotropic electrostatic model
Ccharge_record	Parametrization record for the isotropic second-order electrostatics
Ccount
►Mtblite_param_dispersion	Definition of the dispersion corrections
Ccount
Cdispersion_mask	Masking for the dispersion model
Cdispersion_record	Parametrization record specifying the dispersion model
►Mtblite_param_element	Definition of the element specific parameter records
Ccount
Celement_mask	Masking for the element record
Celement_record	Representation of the element specific parameters
►Mtblite_param_halogen	Defines model for the halogen bonding model
Ccount
Chalogen_mask	Masking for the halogen bonding model
Chalogen_record	Parametrization model for the halogen bonding
►Mtblite_param_hamiltonian	Defines model for the Hamiltonian parameters
Ccount
Chamiltonian_mask	Masking for the Hamiltonian parameter record
Chamiltonian_record	Hamiltonian parametrization record
►Mtblite_param_mask	Collection of the parameter masking
Ccount
Cparam_mask	Definition of the complete parameter mask
►Mtblite_param_multipole	Definition of the anisotropic second-order electrostatic contributions
Ccount
Cmultipole_mask	Masking for the anisotropic electrostatic parametrization
Cmultipole_record	Representation of the multipolar electrostatics
►Mtblite_param_post_processing	Definition of the dispersion corrections
Cpost_processing_param_list
►Mtblite_param_repulsion	Definition of the repulsion interactions
Ccount
Crepulsion_mask	Provides a mask for the repulsion model
Crepulsion_record	Parametrization records describing the repulsion interactions
►Mtblite_param_serde	Definition of a parameter record with serde properties. Each record knows how to serialize and deserialize itself
Cload_from_toml	Read parametrization data from TOML data structure
Cserde_record	Serializable and deserializable parameter record
►Mtblite_param_thirdorder	Definition of the isotropic third-order electrostatic contributions
Ccount
Cthirdorder_mask	Masking for the third order electrostatics
Cthirdorder_record	Parametrization record for third-order electrostatic contributions
Mtblite_repulsion	Proxy module for repulsion interactions
►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	Proxy module for rexports from SCF related modules
►Mtblite_scf_info	Definition of information container on density dependence
Cmax
Cscf_info	Small info container about density dependence
Mtblite_scf_iterator	Iterator for evaluating the Hamiltonian self-consistently
►Mtblite_scf_mixer	Provides an electronic mixer implementation
Cmixer_input	Input for selecting electronic mixer
►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_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
Csolve_sp
Csolver_type	Abstract base class for electronic solvers
Mtblite_solvation	Proxy module for implicit solvation models
►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_cm5	Implements CM5 charges and derivatives. See: J. Chem. Theory Comput. 2012, 8, 2, 527–541 https://doi.org/10.1021/ct200866d
►Mtblite_solvation_cpcm	Implicit solvation model based on a polarizable dielectric continuum
Ccpcm_input	Input for CPCM solvation
Ccpcm_solvation	Definition of polarizable continuum model
►Mtblite_solvation_cpcm_dd	A modular implementation of COSMO using a domain decomposition linear scaling strategy
Cdomain_decomposition	Cosmo calculator
Cdomain_decomposition_input	Quantities contained in control file
►Mtblite_solvation_data	Element specific data for solvation models
Cget_vdw_rad_bondi	Get Bondi van-der-Waals radius for a species
Cget_vdw_rad_cosmo	Get COSMO van-der-Waals radius for a species
Cget_vdw_rad_d3	Get D3 van-der-Waals radius for a species
Csolvent_data	Solvent specific parameters
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
Csolvation_input	Collection of possible solvation models
►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_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
Ceeq_guess
Csad_guess
Mtblite_wavefunction_mulliken	Wavefunction analysis via Mulliken populations
►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	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
Cparam_h0spec	Specification of the Hamiltonian
Cxtb_calculator	Extended tight-binding 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_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
Cget_hscale	Generator for the enhancement factor to for scaling Hamiltonian elements
Ctb_h0spec	Specification of the effective Hamiltonian