optimizeBasisSet¶

optimizeBasisSet(pseudopotential=None, configuration_list=None, configuration_weights=None, calculator=None, tiers=None, initial_pressure=None, accuracy=None, tmp_directory=None, filter_mesh_cutoff=None)¶

Function for optimizing an N tier’ed basis set

Parameters:

pseudopotential (str) – The name of the pseudopotential to use for calculating the basis set configuration_list (list) – Configurations to use for the optimization. Each entry should be a MoleculeConfiguration or a BulkConfiguration. configuration_weights (list of floats) – list of weights for weighting the total energies of each configuration in the configuration_list Default: [1.0] * len(configuration_list) calculator (LCAOCalculator) – The calculator to use for the calculation Default: A default LCAOCalculator instance. tiers (non-negative int) – Number of tiers to include in the basis set Default: 8 initial_pressure (PhysicalQuantity of type pressure) – Pressure for confining the basis set Default: 1.0e8 * Newton * (Meter**-2) accuracy (PhysicalQuantity of type energy) – The criterion for stopping the optimization of the basis set Default: 1.0e-3 * Hartree tmp_directory (string) – Temporary directory for holding the basis sets Default: 'basisset_tmp' filter_mesh_cutoff (PhysicalQuantity of type energy) – The cutoff of the basis set filter Default: 0.0 * Hartree