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Optimize memory usage in numint.eval_xc_eff#787

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sunqm merged 6 commits into
pyscf:masterfrom
sunqm:eval_xc_mem_usage
Jun 15, 2026
Merged

Optimize memory usage in numint.eval_xc_eff#787
sunqm merged 6 commits into
pyscf:masterfrom
sunqm:eval_xc_mem_usage

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@sunqm sunqm commented Jun 12, 2026

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  • Reduce eval_xc memory footprint by evaluating large grid sets in blocks
  • Change the exc return value from a (N, 1) array to a 1-dimensional (N,) array.

@sunqm sunqm merged commit 77e3dd9 into pyscf:master Jun 15, 2026
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@sunqm sunqm deleted the eval_xc_mem_usage branch June 15, 2026 22:45
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