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orionarcher
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Not sure I fully understand the purpose of UniformPolarizationModel or when it should be used, which probably betrays either my ignorance or the need for slightly more documentation. Implementation seems good aside from a few docs and interface suggestions.
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So the aim of the contribution is that if you run a simulation of polarizable material in an electric field the additional terms are just a sum contribution to the overall forces and energy in the small field limit that models like allegro-pol were trained for. The challenge was that with the first SumModel I added last week the can't handle the case where the first model generates extras that are used by the second. The serial sum model here allows for that [h(x) = f(x) + g(x)) vs h(x) = p(x) + q(x, r(x))]. So if we call allegro-pol to get the polarization and born charges then we can take those as the input to the The |
…per Modern Theory of Polarization
Adds SerialSumModel to allow for allegro-pol to make predictions and pass to subsequent model in single sum model.