CorrelationsDataParams#

class libcasm.monte.sampling.CorrelationsDataParams( self: CorrelationsDataParams, jumps_per_position_sample: int = 1, max_n_position_samples: int = 100, output_incomplete_samples: bool = False, stop_run_when_complete: bool = False, )#

Bases: pybind11_object

Parameters for collecting hop correlations data (not basis function correlations)

Constructor

Parameters:

jumps_per_position_sample (int = 1) – Every jumps_per_position_sample steps of an individual atom, store its position.
max_n_position_samples (int = 100) – The maximum number of positions to store for each atom.
output_incomplete_samples (bool = False) – If false, only output data when all atoms have jumped the necessary number of times. If true, output matrices with 0.0 values for atoms that have not jumped enough times to be sampled.
stop_run_when_complete (bool = False) – If true, stop the run when the maximum number of positions have been sampled for all atoms. If false, continue running until the standard completion check is met, but do not collect any more position samples.

Methods

`copy`	Returns a copy of the CorrelationsDataParams.
`from_dict`	Construct CorrelationsDataParams from a Python dict.
`to_dict`	Represent the CorrelationsDataParams as a Python dict.

Attributes

`jumps_per_position_sample`	Every jumps_per_position_sample steps of an individual atom, store its position in this object
`max_n_position_samples`	The maximum number of positions to store for each atom.
`output_incomplete_samples`	Controls whether to output incomplete samples
`stop_run_when_complete`	Controls whether to stop the run when the maximum number of positions have been sampled for all atoms.