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Use squared Euclidean distance Instead of full Euclidean distance between atoms - avoid computing sqrt. In function getRclash v kernels/classification.cl return squared distances (e.g., 2.5 -> 6.25 etc.). Add new function lengthNormSq3 in kernels\vector3.cl, that returns squared Euclidean distance.
Optimize memory access by transposing atom data to speed up scanning through atom pairs.
getRclash
vkernels/classification.cl
return squared distances (e.g., 2.5 -> 6.25 etc.). Add new functionlengthNormSq3
inkernels\vector3.cl
, that returns squared Euclidean distance.The text was updated successfully, but these errors were encountered: