qmctorch.sampler.metropolis module¶
-
class
qmctorch.sampler.metropolis.
Metropolis
(nwalkers: int = 100, nstep: int = 1000, step_size: float = 0.2, ntherm: int = -1, ndecor: int = 1, nelec: int = 1, ndim: int = 3, init: Dict[KT, VT] = {'max': 5, 'min': -5}, move: Dict[KT, VT] = {'proba': 'normal', 'type': 'all-elec'}, cuda: bool = False)[source]¶ Bases:
qmctorch.sampler.sampler_base.SamplerBase
Metropolis Hasting generator
Parameters: - nwalkers (int, optional) – Number of walkers. Defaults to 100.
- nstep (int, optional) – Number of steps. Defaults to 1000.
- step_size (int, optional) – length of the step. Defaults to 0.2.
- 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 the last position
- ndecor (int, optional) – number of mc step for decorelation. Defauts 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()
- move (dict, optional) –
method to move the electrons. default(‘all-elec’,’normal’)
- ’type’:
- ’one-elec’: move a single electron per iteration
’all-elec’: move all electrons at the same time
’all-elec-iter’: move all electrons by iterating through single elec moves
- ’proba’ :
- ’uniform’: uniform in a cube
’normal’: gussian in a sphere
- cuda (bool, optional) – turn CUDA ON/OFF. Defaults to False.
- Examples::
>>> mol = Molecule('h2.xyz') >>> wf = SlaterJastrow(mol) >>> sampler = Metropolis(nwalkers=100, nelec=wf.nelec) >>> pos = sampler(wf.pdf)
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configure_move
(move: Dict[KT, VT])[source]¶ Configure the electron moves
Parameters: move (dict, optional) – method to move the electrons. default(‘all-elec’,’normal’)
- ’type’:
- ’one-elec’: move a single electron per iteration
’all-elec’: move all electrons at the same time
’all-elec-iter’: move all electrons by iterating through single elec moves
- ’proba’ :
- ’uniform’: uniform ina cube
’normal’: gussian in a sphere
Raises: ValueError
– If moves are not recognized
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move
(pdf: Callable, id_elec: int) → <sphinx.ext.autodoc.importer._MockObject object at 0x7f59abd47410>[source]¶ Move electron one at a time in a vectorized way.
Parameters: - pdf (callable) – function to sample
- id_elec (int) – index f the electron to move
Returns: new positions of the walkers
Return type: torch.tensor