"pyscf.scf.jk.get_jk" in GPU?

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

GNU General Public License v3.0

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"pyscf.scf.jk.get_jk" in GPU? #182

Open yskim123 opened 2 months ago

yskim123 commented 2 months ago

Hi all,

In PySCF for CPU, scf.jk.get_jk is very time consuming. Thus, I'd like to try scf.jk.get_jk in GPU framework. But, I can't find jk.py in gpu4pyscf.scf.

Is it possible to improve jk.get_jk in GPU?

Thank you!

wxj6000 commented 2 months ago

@yskim123 This function (https://github.com/pyscf/gpu4pyscf/blob/master/gpu4pyscf/scf/hf.py#L45) in GPU4PySCF probably can provide similar functionalities. A generic function like scf.jk.get_jk will need more efforts. Could you please let us know your use case?