pele.accept_tests.Metropolis

class pele.accept_tests.Metropolis(temperature, random=<built-in method rand of mtrand.RandomState object at 0x2b249a8>)

Accept steps based on the metropolis criterion

Parameters :

temperature : float

random : callable

return a random number in [0,1)

Methods

__call__(Eold, Enew, qcoords, coords)	wrapper for acceptRejectE
acceptRejectE(Eold, Enew)	the Metropolis criterion
forceAccept()	Force acceptance of the next step.