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Currently the user has to define a a SMatrix with something like
elements = (:Si, :O)
NZ =length(elements)
functionmake_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.
The text was updated successfully, but these errors were encountered:
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
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.
Currently the user has to define a a
SMatrix
with something like.
This is not convenient/user-friendly at all. To be discussed how we should do this better.
The text was updated successfully, but these errors were encountered: