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oimeitei / quemb

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
Apache License 2.0
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Feat: support density fitting #8

Closed mscho527 closed 8 months ago

mscho527 commented 8 months ago

libint2pyscf takes use_df as kwarg, pbe uses df for ao2mo if df is provided.