issues
search
pyscf
/
gpu4pyscf
A plugin to use Nvidia GPU in PySCF package
GNU General Public License v3.0
114
stars
21
forks
source link
DF UHF with occ coefficients
#128
Closed
wxj6000
closed
5 months ago
wxj6000
commented
5 months ago
Improve the efficiency of DF UHF using the same algorithm as PySCF.
Support sm60 architecture
Fixed a bug in dispersion correction for Hessian