search

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package
GNU General Public License v3.0
117 stars 21 forks source link

Unrestricted/UKS? #71

Closed chburger closed 6 months ago

chburger commented 8 months ago

Is UKS (unrestricted) working with gpu4pyscf ?

wxj6000 commented 8 months ago

UKS module is planned, and will be available in 2024Q1.

chburger commented 8 months ago

great!