Open
Description
- Use squared Euclidean distance Instead of full Euclidean distance between atoms - avoid computing sqrt. In function
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. - Optimize memory access by transposing atom data to speed up scanning through atom pairs.
- Efficient computation of sum of squared distances: https://www.geeksforgeeks.org/sum-of-squares-of-distances-between-all-pairs-from-given-points/