qmctorch.sampler package
Submodules
Module contents
- class qmctorch.sampler.SamplerBase(nwalkers, nstep, step_size, ntherm, ndecor, nelec, ndim, init, cuda)[source]
Bases:
object
Base class for the sampler
- Parameters:
nwalkers (int) – number of walkers
nstep (int) – number of MC steps
step_size (float) – size of the steps in bohr
ntherm (int) – number of MC steps to thermalize
ndecor (int) – unmber of MC steps to decorellate
nelec (int) – number of electrons in the system
ndim (int) – number of cartesian dimension
init (dict) – method to initialize the walkers
cuda ([type]) – [description]
- class qmctorch.sampler.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 = {'max': 5, 'min': -5}, move: Dict = {'proba': 'normal', 'type': 'all-elec'}, cuda: bool = False)[source]
Bases:
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)
- configure_move(move: Dict)[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
- class qmctorch.sampler.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.
- class qmctorch.sampler.GeneralizedMetropolis(nwalkers=100, nstep=1000, step_size=3, ntherm=-1, ndecor=1, nelec=1, ndim=1, init={'max': 5, 'min': -5, 'type': 'uniform'}, cuda=False)[source]
Bases:
SamplerBase
Generalized Metropolis Hasting sampler
- Parameters:
nwalkers (int, optional) – number of walkers. Defaults to 100.
nstep (int, optional) – number of steps. Defaults to 1000.
step_size (int, optional) – size of the steps. Defaults to 3.
ntherm (int, optional) – number of steps for thermalization. Defaults to -1.
ndecor (int, optional) – number of steps for decorelation. Defaults to 1.
nelec (int, optional) – number of electron. Defaults to 1.
ndim (int, optional) – number of dimensions. Defaults to 1.
init (dict, optional) – method to initialize the walkers. Defaults to {‘type’: ‘uniform’, ‘min’: -5, ‘max’: 5}.
cuda (bool, optional) – use cuda. Defaults to False.
- move(drift)[source]
Move electron one at a time in a vectorized way.
- Parameters:
drift (torch.tensor) – drift velocity of the walkers
- Returns:
new positions of the walkers
- Return type:
torch.tensor