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Optimize density fitting performance and memory efficiency#816

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sunqm wants to merge 32 commits into
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sunqm:optimize-df_cderi
Draft

Optimize density fitting performance and memory efficiency#816
sunqm wants to merge 32 commits into
pyscf:masterfrom
sunqm:optimize-df_cderi

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@sunqm

@sunqm sunqm commented Jul 9, 2026

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This PR introduces a series of optimizations to the density fitting implementation:

  • Optimize density fitting integral computation for general contraction basis sets.
  • Improve density fitting Cholesky decomposition cost, reducing initialization time.
  • Improve the memory efficiency of loading and decompressing cderi tensor.
  • Optimize the density fitting Hessian implementation.
    • reducing memory footprint
    • accelerate derivative integral computation, providing 50%–300% performance improvements.

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