Marcel-Rodekamp / NSL

Nanosystem Simulation Library (NSL) implements statistical simulations for systems on the nanoscale
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MCMC Metrics #27

Open Marcel-Rodekamp opened 2 years ago

Marcel-Rodekamp commented 2 years ago

I would like to collect a few metrics which we should implement for the HMC (or other MCMC implementations we'll have).

I am also thinking about having some of them standard and others being optional.

evanberkowitz commented 2 years ago

I guess one question is: when do you want to collect it? The distributions, statistical power, acceptance rate, autocorrelation of course can only be collected at the end.

I think we should frame this as: what do we need to keep track of for a given proposal / update step in order to get what we want. To make an analogy with your list: