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pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package
GNU General Public License v3.0
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Checkpoint file gpu4pysct #151

Open gk5371 opened 2 months ago

gk5371 commented 2 months ago

Dear developers,

Is there a way to generate checkpoint file in a gpu4pyscf run? The usual command in pyscf mf.chkfile="file.chk" does not give an output. Thanks.