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
    • dftd3_error
    • dftd3_new_error()
    • dftd3_check_error()
    • dftd3_get_error()
    • dftd3_delete_error()
  • Structure data
    • dftd3_structure
    • dftd3_new_structure()
    • dftd3_update_structure()
    • dftd3_delete_structure()
  • Dispersion model
    • dftd3_model
    • dftd3_new_d3_model()
    • dftd3_set_model_realspace_cutoff()
    • dftd3_set_model_realspace_cutoff_smooth()
    • dftd3_delete_model()
  • Damping parameters
    • dftd3_param
    • dftd3_new_zero_damping()
    • dftd3_load_zero_damping()
    • dftd3_new_rational_damping()
    • dftd3_load_rational_damping()
    • dftd3_new_mzero_damping()
    • dftd3_load_mzero_damping()
    • dftd3_new_mrational_damping()
    • dftd3_load_mrational_damping()
    • dftd3_new_optimizedpower_damping()
    • dftd3_load_optimizedpower_damping()
    • dftd3_new_cso_damping()
    • dftd3_load_cso_damping()
    • dftd3_new_z_damping()
    • dftd3_load_z_damping()
    • dftd3_delete_param()
  • Geometrical counter-poise correction
    • dftd3_gcp
    • dftd3_load_gcp_param()
    • dftd3_set_gcp_realspace_cutoff()
    • dftd3_delete_gcp()
  • Calculation entrypoints
    • dftd3_get_dispersion()
    • dftd3_get_pairwise_dispersion()
    • dftd3_get_counterpoise()
  • Memory management
    • dftd3_delete()
  • 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_ghost_atoms()
        • DispersionModel.set_realspace_cutoff()
    • DampingParam
      • DampingParam
    • RationalDampingParam
      • RationalDampingParam
    • ZeroDampingParam
      • ZeroDampingParam
    • ModifiedRationalDampingParam
      • ModifiedRationalDampingParam
    • ModifiedZeroDampingParam
      • ModifiedZeroDampingParam
    • OptimizedPowerDampingParam
      • OptimizedPowerDampingParam
    • CSODampingParam
      • CSODampingParam
    • ZDampingParam
      • ZDampingParam
  • QCSchema support
  • ASE support
  • PySCF support
  • Literature