tblite Directory Reference

Directories
	api
	Provides C API bindings for tblite library.
	basis
	Contains basis set related implementations.
	blas
	Contains wrappers for the basic linear algebra subprograms.
	ceh
	classical
	Contains classical correction potentials.
	container
	Proxy module for general interaction containers.
	context
	Contains the individual components of the context manager.
	coulomb
	Contains the Coulomb related interactions.
	data
	Contains element data used for defining interactions.
	disp
	Contains implemenations for the evaluation of London-dispersion interactions.
	external
	Contains external potentials.
	fit
	Contains routines for parameter optimization.
	integral
	Contains the integral evaluation implementations.
	io
	Contains interfaces to IO formats.
	lapack
	Contains wrappers for linear algebra.
	mesh
	Contains mesh generation routines.
	ncoord
	Contains the implementation for the coordination number evaluators.
	output
	Contains routines for terminal or string output generation.
	param
	Definition of the individual components of the parametrization data.
	post_processing
	repulsion
	Contains the repulsive interaction implementations.
	scf
	Contains the implementation for the self-consistent field iterations.
	solvation
	Contains the implementation of the implicit solvation models.
	wavefunction
	Contains wavefunction related information.
	xtb
	Routines related to the extend tight-binding Hamiltonian.

Files
	adjlist.f90
	Sparse neighbour map / adjacency list implementation.
	basis.f90
	Reexports the basis set related data classes.
	blas.f90
	Provides high-level interfaces to the basic linear algebra subprograms.
	context.f90
	Provides reexports for the context manager.
	coulomb.f90
	Reexports of the Coulombic interaction containers.
	cutoff.f90
	Provides realspace cutoff and lattice generation.
	data.f90
	Reexports access to element-specific data.
	disp.f90
	Reexports of the available dispersion interactions.
	lapack.f90
	Reexports of the high-level linear algebra wrappers.
	ncoord.f90
	Reexports the coordination number evaluation modules.
	param.f90
	Reexport of the parametrization records and definition of the high-level representation if the parametrization data format.
	repulsion.f90
	Reexport for the repulsion container implementations.
	results.f90
	Provides a container for storing additional calculation results.
	scf.f90
	Reexports the self-consistent field iteration related functionality.
	solvation.f90
	Provides reexports of the implict solvation model related implementations.
	spin.f90
	Provides spin-interactions for spin-polarized tight-binding calculations.
	timer.f90
	Provides a timer implementation for internal profiling.
	toml.f90
	Provides reexports of the TOML Fortran modules.
	version.f90
	Provides version and feature information.
	wavefunction.f90
	Provides reexports of wavefunction related procedures and types.
	wignerseitz.f90
	Provides a Wigner-Seitz cell.
	xtb.f90
	Proxy module for extended tight-binding Hamiltonian related settings.