calculateDefaultWavefunctionCutoff

calculateDefaultWavefunctionCutoff(configuration, basis_set=None)

Find the best default density mesh cutoff based on a configuration and basis set.

Parameters:

• configuration (AtomicConfiguration) – The configuration.

• basis_set (BasisSet) – The basis set.

Returns:

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

Return type:

PhysicalQuantity of type energy