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Module ani_aev_gpu

sci_form::gpu

Module ani_aev_gpu 

Source
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GPU-accelerated ANI Atomic Environment Vector (AEV) computation.

Offloads the O(N²) radial symmetry function computation to GPU.

Constants§

ANI_RADIAL_AEV_SHADER

Functions§

compute_radial_aev_gpu
Compute radial AEV components on GPU.