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

Usage Examples

Create a Trajectory object from a list of configurations or from a NudgedElasticBand object.