support sm90, improved grad, and improve ao evaluation - Githubissues

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

GNU General Public License v3.0

114 stars 21 forks source link

support sm90, improved grad, and improve ao evaluation #114

Closed wxj6000 closed 6 months ago

wxj6000 commented 6 months ago

add sm90 in cmake for Hooper architecture
improve gradient calculation slightly
add improved ao evaluation back (it was removed somehow)