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tblite
Light-weight tight-binding framework
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Collection of public API bindings for the tblite library.
More...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. | |
Collection of public API bindings for the tblite library.