tblite

  • Installation
  • Tutorials
    • Single point calculations
    • Parameter optimization
  • Integrations
    • Usage in xtb
    • Usage in DFTB+
    • Usage in QCxMS
    • Usage in ASE
  • Specification
    • Built-in methods
    • Hamiltonian Specification
    • Repulsive contributions
    • Electrostatic interactions
    • London dispersion interactions
    • Parameter file
  • API
    • Fortran API
      • Full reference
    • C API
    • Python API
  • repository
  • suggest edit

Public API documentation

Public API documentation#

  • Fortran API
    • Full reference
    • Handling of geometries and structure
    • Error handling
    • Calculation context
    • High-level interface
  • C API
    • Main header
    • Version query
    • Macro definitions
    • Error handler
    • Context handler
    • Molecular structure data
    • Calculator instance
    • Interaction container
    • Result container
    • Parametrization records
    • Table data structure
  • Python API
    • Library interface
      • Structure
      • Calculator
      • Result

previous

Parameter file

next

Fortran API

By Sebastian Ehlert
© Copyright 2021-2022, Sebastian Ehlert.