2.6.6. prismatique.sample.generate_potential_slices

generate_potential_slices(sample_model_params, output_dirname='potential_slice_generator_output', max_data_size=2000000000, worker_params=None, skip_validation_and_conversion=False)

Generate the potential slices for a given sample model.

For each frozen phonon configuration subset, this Python function generates the corresponding potential slices and saves them to a set of files. See the documentation for the classes prismatique.discretization.Params and prismatique.thermal.Params for discussions on potential slices and frozen phonon configuration subsets respectively.

For each frozen phonon configuration subset, the corresponding potential slice data is written to a file with the basename "potential_slices_of_subset_"+str(i)+".h5", with i being the subset index.

In addition to the potential slice files, two other files are generated as well: The first is a JSON file with the basename "sample_model_params.json" which contains, in a serialized format, the simulation parameters related to the modelling of the sample; the second file is a JSON file with the basename "worker_params.json" which contains, in a serialized format, the simulation parameters related to GPU and CPU workers.

Parameters:

sample_model_paramsprismatique.sample.ModelParams

The simulation parameters related to the modelling of the sample.

output_dirnamestr, optional

The relative or absolute path to the directory in which all output files are to be saved. If the directory doesn’t exist upon saving the output files, it will be created if possible.

max_data_sizeint, optional

The data size limit, in bytes, of the potential slices to be generated. If the potential slices to be generated would require a data size larger than the aforementioned limit, then an exception is raised and the potential slices are not generated. Note that data size due to HDF5 file overhead and metadata are not taken into account.

worker_paramsprismatique.worker.Params | None, optional

The simulation parameters related to GPU and CPU workers. See the documentation for the class prismatique.worker.Params for a discussion on said parameters. If worker_params is set to None [i.e. the default value], then the aforementioned simulation parameters are set to default values.

skip_validation_and_conversionbool, optional

If skip_validation_and_conversion is set to False, then validations and conversions are performed on the above parameters.

Otherwise, if skip_validation_and_conversion is set to True, no validations and conversions are performed on the above parameters. This option is desired primarily when the user wants to avoid potentially expensive validation and/or conversion operations.

Returns: