reduce pair data reads in cuda kernels - Githubissues

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

GNU General Public License v3.0

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reduce pair data reads in cuda kernels #157

Closed wxj6000 closed 1 month ago

wxj6000 commented 1 month ago

pinv -> solve_j2c in DF.
LINEAR_DEP_THR = 1e-6 in DF
DSOLVE_LINDEP = 1e-13.
reduce pair data reads in CUDA kernels