runtimeParameters

	Core NanoLanguage elements
pseudoPotentialParameters	Spin.Type

Name

runtimeParameters — Controls the filename used to store results from and the verbosity level of the self-consistent calculation.

Synopsis

Namespace: ATK.KohnSham or ATK.TwoProbe

dictionary runtimeParameters(
verbosity_level,
checkpoint_filename
)

Description

The function runtimeParameters() returns a dictionary of parameters for controlling the runtime behavior of the self-consistent iteration in ATK, namely the name and location of the checkpoint file and the run-time verbosity level.

List of arguments

verbosity_level

Determines the amount of information printed during the execution of the self-consistent iteration.

Default: 0

checkpoint_filename

The name and location of the NetCDF checkpoint file.

Default: None

Usage examples

rt_params = runtimeParameters(
    verbosity_level=10,
    checkpoint_filename='h2o.nc'
    )
scf = executeSelfConsistentCalculation(
    ...,
    runtime_parameters = rt_params
    )

Notes

Both of these parameters can also be set globally via the functions setVerbosityLevel() and setCheckpointFilename(). More information about the specific details of the checkpoint file and verbosity level can be found in the respective manual pages for these two functions.

The runtime parameters using the argument runtime_parameters to executeSelfConsistentCalculation() only apply to the self-consistent iteration, and do not influence the verbosity of e.g. calculateTotalEnergy().

Further examples


pseudoPotentialParameters		Spin.Type