calculateDefaultDensityMeshCutoff

calculateDefaultDensityMeshCutoff(calculator_type, configuration=None, basis_set=None, wave_function_cutoff=None)

Find the best default density mesh cutoff based on a configuration and basis set. If no configuration is provided the default will be None, unless the wave_function_cutoff is provided, in which case the default density mesh cutoff will be calculated from the wave_function_cutoff.

Parameters:

• calculator_type (LCAOCalculator | PlaneWaveCalculator | SemiEmpiricalCalculator | DeviceLCAOCalculator | DeviceSemiEmpiricalCalculator) – The type of calculator.

• configuration (AtomicConfiguration | None) – The configuration.

• basis_set (BasisSet) – The basis set.

• wave_function_cutoff (PhysicalQuantity of type energy) – The wave function cutoff to use.

Returns:

The maximum default mesh cut-off for all the elements in the configuration.

Return type:

PhysicalQuantity of type energy