dft grouped gemm - Githubissues

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

GNU General Public License v3.0

114 stars 21 forks source link

dft grouped gemm #113

Closed wxj6000 closed 5 months ago

wxj6000 commented 6 months ago

group_dot for mocc.T.dot(ao) in eval_rho
group_gemm for vxc ao.dot(ao.T)