Module one_electron_gpu 

GPU-accelerated one-electron matrix construction.

Computes overlap (S), kinetic (T), and nuclear attraction (V) matrices on the GPU in a single dispatch. Each thread handles one (μ,ν) pair and outputs three matrix values.

For STO-3G basis sets, the O(N²) contraction with max 3×3 primitive pairs per element provides ~9x work per matrix element.

Structs

OneElectronResult

Result of GPU one-electron matrix computation.

Constants

ONE_ELECTRON_SHADER

WGSL compute shader for one-electron matrices (S, T, V).

Functions

compute_one_electron_gpu

Compute one-electron matrices (S, T, V) on the GPU.