pele.takestep.Reseeding

class pele.takestep.Reseeding(takestep, reseed, maxnoimprove=100, accuracy=0.0001)

Reseeding if energy did not improve

This class wraps 2 takestep objects, one for a regular takestep move, and a reseeding step which is executed if the energy of the basin hopping run did not improve after a given number of steps.

The energy is considered as improved if it is lower than the lowest energy found during the current cycle.

Parameters:

takesteptakestep object

takestep object to perform regular step taking

reseedtakestep object

takestep object to do reseeding, e.g. generate a new random configuration

maxnoimproveinteger

do 1 reseeding step if the energy did not improve after so many steps.

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