MCSCF get_h2eff in GPU?

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

GNU General Public License v3.0

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MCSCF get_h2eff in GPU? #207

Open gur018801 opened 2 months ago

gur018801 commented 2 months ago

I am currently seeking for the GPU version of the 'get_h2eff' function in the original PySCF, which might be a significant bottleneck for our group's method. My question is: 1) whether it is currently being developed by anybody, and 2) if it is currently not one of the biggest considerations in development, can we develop one?

wxj6000 commented 2 months ago

I am not aware of any development yet. That would be great if you can contribute the corresponding module. Please follow the Contributing Guidelines. I certainly can assist if needed.