calculateDefaultExactExchangeGridCutoff

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

Find the best default exx_grid_cutoff based on a configuration and basis set.

Parameters:

• 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