Jerry

Hi, we are currently considering using GauXC to interface with PySCF for periodic boundary conditions. However, we have encountered an issue. GauXC only supports input without K in the Density...

I think only minor modifications to the kernel if needed. A new parameter _actual_seq_qk_padding_ _(cu_seqlens_q/k[bid+1] - cu_seqlens_q/k[bid])_ can be added in the the epilogue for preds; Meanwhile, apply _actual_seq_q_ _(seqused_q[bid])_...

This works for forward, there will be issues with the backward. by the way, If assigned zero values to the padding region for qkv, we only need cu_seq_len to get...