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 aBulkConfiguration
.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 defaultLCAOCalculator
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.