API documentation

DFT-D4 aims to provide first class API support Fortran, C and Python. Other programming languages should try to interface via one of those three APIs. To provide first class API support for a new language the interface specification should be available from the meson build files.

• Fortran API
  • Handling of geometries and structure
  • Error handling
• C API
  • Error handling
  • Structure data
  • Dispersion model
  • Damping parameters
  • Calculation entrypoints
• Python API
  • ASE Support
  • DFTD4
    • DFTD4.add_calculator()
    • DFTD4.calculate()
    • DFTD4.reset()
    • DFTD4.set()
  • QCSchema Support
  • run_qcschema()
  • PySCF Support
  • DFTD4Dispersion
    • DFTD4Dispersion.dump_flags()
    • DFTD4Dispersion.kernel()
    • DFTD4Dispersion.reset()
  • energy()
  • grad()
  • Library interface
    • Structure
      • Structure
        • Structure.update()
    • DispersionModel
      • DispersionModel
        • DispersionModel.get_dispersion()
        • DispersionModel.get_pairwise_dispersion()
        • DispersionModel.get_properties()
    • DampingParam
      • DampingParam
        • DampingParam.load_param()
        • DampingParam.new_param()