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PBC multigrid optimization - #865

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sunqm merged 50 commits into
pyscf:masterfrom
bytedance:multigrid-optimization
Aug 26, 2026
Merged

PBC multigrid optimization#865
sunqm merged 50 commits into
pyscf:masterfrom
bytedance:multigrid-optimization

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@sunqm sunqm commented Aug 21, 2026

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  • Improve memory usage of the multigrid implementation.
  • Improve performance for
    • density evaluation
    • XC matrix integration
    • nuclear gradients computation
  • Add analytical computation of strain derivatives, replacing the finite difference routine.
  • Refactor gradients and stress tensor code
    • the local part of pseudo potential are evaluated along with XC integration
  • Update SCF iteration driver, constructing an explicit dict for dump_chk function

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sunqm marked this pull request as ready for review August 25, 2026 23:04
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sunqm merged commit f7f986b into pyscf:master Aug 26, 2026
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sunqm deleted the multigrid-optimization branch August 26, 2026 01:47
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