tblite
Light-weight tight-binding framework
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tblite Directory Reference

Collection of public API bindings for the tblite library.

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Files

 calculator.h
 Provides a single point calculator for performing extended tight-binding computations.
 
 container.h
 Provides an interaction container which can be added to a tblite_calculator.
 
 context.h
 Provides a persistent configuration object to modify the behaviour of a calculation. Acts as an error handler.
 
 double_dictionary.h
 Provides access to the double dictionary class in tblite, which gathers post processing values.
 
 error.h
 Provides a light-weight error handler for communicating with the library.
 
 macros.h
 General macro definitions for the tblite C API bindings.
 
 param.h
 Provides a representation of a parametrization of an xTB Hamiltonian which can be used to instantiate a tblite_calculator object.
 
 result.h
 Provides a storage container tblite_result for all persistent quantities produced in a calculation by tblite_get_singlepoint. The data stored in tblite_result can be used as restart data for subsequent calculations.
 
 solvation.h
 Provides solvation specific interaction containers which can be added to a tblite_calculator.
 
 structure.h
 The structure data tblite_structure is used to represent the system of interest in the library.
 
 table.h
 Provides a representation of a generic table data structure.
 
 version.h
 Provides access to the version, compatibility and features exported by this API.
 

Detailed Description

Collection of public API bindings for the tblite library.