qmctorch.sampler.walkers module

class qmctorch.sampler.walkers.Walkers(nwalkers: int = 100, nelec: int = 1, ndim: int = 3, init: Dict | None = None, cuda: bool = False)[source]

Bases: object

Creates Walkers for the sampler.

Parameters:
  • nwalkers (int, optional) – Number of walkers. Defaults to 100.

  • nelec (int, optional) – number of electron. Defaults to 1.

  • ndim (int, optional) – Number of dimensions. Defaults to 3.

  • init (dict, optional) – method to initialize the walkers. Defaults to None. (see Molecule.domain())

  • cuda (bool, optional) – turn cuda ON/OFF. Defaults to False

initialize(pos: None | torch.Tensor = None)[source]

Initalize the position of the walkers

Parameters:
  • method (str, optional) – how to initialize the positions. Defaults to ‘uniform’.

  • pos ([type], optional) – existing position of the walkers. Defaults to None.

Raises:

ValueError – if the method is not recognized