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Pair entropy fingerprint #925
This pull request includes a new compute style that implements a fingerprint to distinguish liquid and solid-like environments. The fingerprint is described in this article and is based on a two-body approximation for the entropy of fluids, we therefore call it "pair entropy fingerprint". One of the advantages of this parameter over others is that no a priori information about the solid structure is required.
Pablo M. Piaggi
The fingerprint is implemented using the equations described in the article cited above. I tested the correctness of this implementation by comparing the results with another implementation. The normalization of g(r) was verified.
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Further Information, Files, and Links
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Link to the publication
This all looks great. Thanks Pablo for adding this new functionality.
name of command: compute entropy/atom
Unless you think that there may be future variants
name of command: compute entropy/pair/atom
Thanks Axel and Steve for the suggestions and changes. I'm afraid that naming this command compute entropy/atom might lead users to think that the command magically computes the entropy in every system. There is evidence that it is a good approximation for simple liquids but it is certainly not quantitative for solids. Perhaps the word "pair" hints at the limitation of the calculation. That being said, I agree to name it any way you see fit.
As far as variants of the command are concerned, there are higher order terms of the entropy expansion in multi body correlation functions. The three body term has been calculated but I think it requires lots of statistics and therefore would not be very useful as a fingerprint. For this reason I am not planning to program higher order terms.
Thanks again and let me know which names for the command and files you prefer.
i suspect @sjplimp may not have studied the logged changes here carefully enough and thus may have drawn conclusions that are not consistent with the state of affairs. i am quite comfortable with the current name of the compute style
Thanks for the feedback. Regardless of the command name, all the