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Description
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.
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