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
  • Performing calculations
  • Complete Example
• C API
  • Error handling
    • dftd4_error
    • dftd4_new_error()
    • dftd4_check_error()
    • dftd4_get_error()
    • dftd4_delete_error()
  • Structure data
    • dftd4_structure
    • dftd4_new_structure()
    • dftd4_delete_structure()
    • dftd4_update_structure()
  • Dispersion model
    • dftd4_model
    • dftd4_new_d4_model()
    • dftd4_custom_d4_model()
    • dftd4_new_d4s_model()
    • dftd4_custom_d4s_model()
    • dftd4_delete_model()
    • dftd4_set_model_realspace_cutoff()
    • dftd4_set_model_realspace_cutoff_smooth()
  • Damping parameters
    • dftd4_param
    • dftd4_new_rational_damping()
    • dftd4_load_rational_damping()
    • dftd4_delete_param()
  • Calculation entrypoints
    • dftd4_get_properties()
    • dftd4_get_dispersion()
    • dftd4_get_pairwise_dispersion()
• Python API
  • Library interface
    • Structure
      • Structure
        • Structure.update()
    • DispersionModel
      • DispersionModel
        • DispersionModel.get_dispersion()
        • DispersionModel.get_pairwise_dispersion()
        • DispersionModel.get_properties()
        • DispersionModel.set_realspace_cutoff()
    • DampingParam
      • DampingParam
        • DampingParam.load_param()
        • DampingParam.new_param()