benchmark, direct scf, and improvement - Githubissues

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

GNU General Public License v3.0

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benchmark, direct scf, and improvement #38

Closed wxj6000 closed 11 months ago

wxj6000 commented 11 months ago

add benchmarks for density fitting and direct SCF
support grad/rks
improve dft/numint