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ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems
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PolyPairPots scaling function #16

Closed casv2 closed 3 years ago

casv2 commented 3 years ago

In order to add a scaling(::PolyPairPots) function, we need to get a second derivative estimate of the OrthPolyBasis initially. Would I need to write a evaluate_2d!(.. J::OrthPolyBasis, ...) function and calculate the second derivatives over the transformed t (given [r_in,r_cut] and a transform)? Or is there a more simple estimate for the laplacian like for the RPIBasis?

cortner commented 3 years ago

We only use very rough estimates anyhow. If this is urgent for you, please leave it with me and I'll put something together. Most likely today, but over the weekend of not. (ping me if you haven't hear by Monday)

cortner commented 3 years ago

I've added the scaling for pair potentials in v0.8.3. I did some minimal tests, let me know if there are problems.