qmctorch.sampler.hamiltonian module
- class qmctorch.sampler.hamiltonian.Hamiltonian(nwalkers: int = 100, nstep: int = 100, step_size: float = 0.2, L: int = 10, ntherm: int = -1, ndecor: int = 1, nelec: int = 1, ndim: int = 3, init: Dict = {'max': 5, 'min': -5}, cuda: bool = False)[source]
Bases:
SamplerBase
Hamiltonian Monte Carlo Sampler.
- Parameters:
nwalkers (int, optional) – Number of walkers. Defaults to 100.
nstep (int, optional) – Number of steps. Defaults to 100.
step_size (int, optional) – length of the step. Defaults to 0.2.
L (int, optional) – length of the trajectory . Defaults to 10.
nelec (int, optional) – total number of electrons. Defaults to 1.
ntherm (int, optional) – number of mc step to thermalize. Defaults to -1, i.e. keep only last position
ndecor (int, optional) – number of mc step for decorrelation. Defaults to 1.
ndim (int, optional) – total number of dimension. Defaults to 3.
init (dict, optional) – method to init the positions of the walkers. See Molecule.domain()
cuda (bool, optional) – turn CUDA ON/OFF. Defaults to False.