Fix a bug in jk cuda kernel

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

GNU General Public License v3.0

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Fix a bug in jk cuda kernel #161

Closed wxj6000 closed 1 month ago

wxj6000 commented 1 month ago

Remove is_skip calls in CUDA kernels.
Remove log_q_ij and log_q_kl in offset

sunqm commented 1 month ago

Does this modification also remove the integral screening?

wxj6000 commented 1 month ago

Does this modification also remove the integral screening?

@sunqm The integral screening at bin level is still effective. Only the integral screening in the general CUDA kernel is removed. I feel the previous experiment is not enough. Let us re-evaluate the strategy later.