Tuning

The choice of parameters like the neighborlist cutoff, the smearing or the lr_wavelength/mesh_spacing has a large influence one the accuracy of the calculation. To help find the parameters that meet the accuracy requirements, this module offers tuning methods for the calculators.

For usual tuning procedures we provide simple functions like torchpme.tuning.tune_ewald() that returns for a given system the optimal parameters for the Ewald summation. For more complex tuning procedures, we provide classes like torchpme.tuning.ewald.EwaldErrorBounds that can be used to implement custom tuning procedures.

Important

Current tuning methods are only implemented for the Coulomb potential.

• Base Classes
• Tune Ewald
• Tune P3M
• Tune PME