pub fn compute_one_electron_gpu(
ctx: &GpuContext,
basis: &BasisSet,
elements: &[u8],
positions_bohr: &[[f64; 3]],
) -> Result<OneElectronResult, String>Expand description
Compute one-electron matrices (S, T, V) on the GPU.
Returns overlap, kinetic, and nuclear matrices packed as flat f64 arrays.