Skip to main content

compute_eris_gpu

sci_form::gpu::two_electron_gpu

Function compute_eris_gpu 

Source 
pub fn compute_eris_gpu(
    ctx: &GpuContext,
    basis: &BasisSet,
) -> Result<TwoElectronIntegrals, String>
Expand description

Compute two-electron integrals on the GPU.

Returns TwoElectronIntegrals with the full symmetrized tensor, or an error if GPU dispatch fails. Falls back to CPU if the basis is too small to benefit from GPU.