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Density fitting refactoring#822

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sunqm wants to merge 6 commits into
pyscf:masterfrom
sunqm:df-get_j
Open

Density fitting refactoring#822
sunqm wants to merge 6 commits into
pyscf:masterfrom
sunqm:df-get_j

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@sunqm

@sunqm sunqm commented Jul 15, 2026 •
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  • Optimized memory usage for semi-local functionals. Avoids generating the cderi tensor when semi-local functionals are used. Density fitting get_j is computed on the fly.
  • Refactoring density fitting GHF get_jk function. Enabling density matrix factorization in this get_jk function wherever possible
  • Fix the transition density matrices factorization code in density fitting TDDFT

@sunqm sunqm marked this pull request as ready for review July 15, 2026 23:41
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