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Better functions for defining rin0cuts in new ACE model #201

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CheukHinHoJerry opened this issue Jun 2, 2024 · 1 comment
Open

Better functions for defining rin0cuts in new ACE model #201

CheukHinHoJerry opened this issue Jun 2, 2024 · 1 comment

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@CheukHinHoJerry
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Currently the user has to define a a SMatrix with something like

elements = (:Si, :O)
NZ = length(elements)
function make_rin0cut(zi, zj) 
   r0 = ACE1x.get_r0(zi, zj)
   return (rin = 0.0, r0 = r0, rcut = 6.5)
end

rin0cuts = SMatrix{NZ, NZ}([make_rin0cut(zi, zj) for zi in elements, zj in elements])

.

This is not convenient/user-friendly at all. To be discussed how we should do this better.

@CheukHinHoJerry CheukHinHoJerry changed the title Better convenience functions for defining rin0cuts in new ACE model Better functions for defining rin0cuts in new ACE model Jun 2, 2024
@cortner
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cortner commented Jun 3, 2024

In terms of interface, maybe we should bring the ACE1 defaults interface to the new ACE models. That is the bigger issue I think. I just wonder whether it's a bit early and we should for now just introduce a kwarg cutoffs or something like that, which overwrites the defaults. I think rin and r0 will very rarely be modified.

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