pele.takestep.UniformDisplacement

class pele.takestep.UniformDisplacement(srange=None, stepsize=1.0)

Displace each atom be a uniform random vector

The routine generates a proper uniform random unitvector to displace atoms.

Methods

__call__(*args, **kwargs)	Call self as a function.
scale(factor)	scale the stepsize
takeStep(coords, **kwargs)	take a step
updateStep(accepted, **kwargs)	feedback from basin hopping if last step was accepted

Attributes