SimulationParameters

A parameters class that manages the data for a DMC simulation

Properties and Methods

__init__(self, **params): 

Sets up all the necessary simulation data to run a DMC

• name: str

  name to be used when storing file data

• description: str

  long description which isn’t used for anything

• walker_set: WalkerSet | dict

  the WalkerSet object that handles all the pure walker activities in the simulation

• time_step: float

  the size of the timestep to use throughout the calculation

• steps_per_propagation: int

  the number of steps to move over before branching in a propagate call

• num_time_steps: int

  the total number of time steps the simulation should run for (initially)

• alpha: float

  used in finding the branching correction to the reference potential

• potential: function or callable

  the function that will take a set of atoms and sets of configurations and spit back out potential value

• descendent_weighting: (int, int)

  the number of steps before descendent weighting and the number of steps to go before saving

• log_file: str or stream or other file-like-object

  the file to write log stuff to

• output_folder: str

  the folder to write all data stuff to

• equilibration: int or callable

  the number of timesteps or method to determine equilibration

• write_wavefunctions: bool

  whether or not to write wavefunctions to file after descedent weighting

• checkpoint_at: int or None

  the number of timesteps to progress before checkpointing (None means never)

• verbosity: int

  the verbosity level for log printing

• zpe_averages: int

  the number of steps to average the ZPE over

• dummied: bool

  whether or not to just use for potential calls (exists for hooking into MPI and parallel methods)

• world_rank: int

  the world_rank of the processor in an MPI call

serialize(self, simulation, file, mode=None): 

Examples

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