pele.accept_tests.Metropolis

class pele.accept_tests.Metropolis(temperature, random=<bound method RandomState.rand of RandomState(MT19937)>)

Accept steps based on the metropolis criterion

Parameters:

temperaturefloat

randomcallable

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.

Attributes