ImportanceSampler

A general-purpose importance sampler that applies acceptance/rejection criteria and computes local energies

Properties and Methods

__init__(self, trial_wavefunctions, derivs=None, name=None, dx=0.001): 

__repr__(self): 

init_params(self, sigmas, time_step, mpi_manager, atoms, *extra_args, atomic_units=False): 

• sigmas: Any

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• time_step: Any

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• mpi_manager: None | MPIMangerObject

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• atoms: Iterable[str]

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• extra_args: Any

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• :returns: _

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clean_up(self): 

@property
mpi_manager(self): 

@property
psi(self): 

setup_psi(self, crds): 

Sets up

• crds: Any

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• :returns: _

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accept(self, coords, disp): 

Acceptance/Rejection of a step based on the drift term

• coords: Any

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• disp: Any

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• :returns: _

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accept_step(self, step_no, coords, disp): 

drift(self, coords, dx=None): 

Calcuates the drift term by doing a numerical differentiation

• coords: Any

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• dx: Any

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• :returns: _

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psi_calc(self, coords, dx=None): 

Calculates the trial wavefunction over the three displacements that are used in numerical differentiation

• coords: Any

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• trial_wvfn: Any

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• dx: Any

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• :returns: _

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metropolis(self, Fqx, Fqy, x, y, psi1, psi2): 

Computes the metropolis step

• Fqx: Any

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• Fqy: Any

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• x: Any

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• y: Any

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• psi1: Any

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• psi2: Any

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• :returns: _

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local_kin(self, coords, dx=None): 

Calculates the local kinetic energy

• time_step: Any

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• psi: Any

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• sigmas: Any

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• dx: Any

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• :returns: _

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Examples

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