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 :

takestep : takestep object

takestep object to perform regular step taking

reseed : takestep object

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

maxnoimprove : integer

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

Methods

__call__(*args, **kwargs)
scale(factor)	scale the stepsize
takeStep(coords, **kwargs)
updateStep(accepted, **kwargs)