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ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems
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Basis Generation Bottleneck #131

Open cortner opened 2 years ago

cortner commented 2 years ago

The following line in rotations3d.jl appears to take up 90% or more of the basis generation time: 

    G = [ sum( coco_dot(CC[a][i], CC[b][i]) for i = 1:length(Mll) )
            for a = 1:length(CC), b = 1:length(CC) ]