pele.accept_tests.metropolis

class pele.accept_tests.metropolis.Metropolis

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class Metropolis:

Accept steps based on the metropolis criterion

Parameters:

temperaturefloat

randomcallable

return a random number in [0,1)

Metropolis.acceptRejectE()

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def acceptRejectE(self, Eold, Enew):

the Metropolis criterion

Metropolis.forceAccept()

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def forceAccept(self):

Force acceptance of the next step. This is useful for reseeding.

Metropolis.__call__()

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def __call__(self, Eold, Enew, qcoords, coords):

wrapper for acceptRejectE