Public API documentation

This DFT-D3 implementation provides 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 as meson build files.

• Fortran API
  • Handling of geometries and structure
  • Error handling
  • Performing calculations
• C API
  • Error handling
  • Structure data
  • Dispersion model
  • Damping parameters
  • Geometrical counter-poise correction
  • Calculation entrypoints
  • Memory management
  • Performing calculations
• Python API
  • ASE Support
  • QCSchema Support
  • PySCF Support
  • DFTD3Dispersion
    • DFTD3Dispersion.dump_flags()
    • DFTD3Dispersion.kernel()
    • DFTD3Dispersion.reset()
  • d3_energy()
  • d3_grad()
  • energy()
  • grad()
  • Library interface
    • Structure
      • Structure
        • Structure.update()
    • DispersionModel
      • DispersionModel
        • DispersionModel.get_dispersion()
        • DispersionModel.get_pairwise_dispersion()
        • DispersionModel.set_realspace_cutoff()
    • DampingParam
      • DampingParam
    • RationalDampingParam
      • RationalDampingParam
    • ZeroDampingParam
      • ZeroDampingParam
    • ModifiedRationalDampingParam
      • ModifiedRationalDampingParam
    • ModifiedZeroDampingParam
      • ModifiedZeroDampingParam
    • OptimizedPowerDampingParam
      • OptimizedPowerDampingParam
  • QCSchema support
  • ASE support
  • PySCF support
  • Literature