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Centralize SCF integral production - #81

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mveril merged 3 commits into
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refactor/centralize-scf-integrals
Sep 19, 2026
Merged

mveril merged 3 commits into
mainfrom
refactor/centralize-scf-integrals

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@mveril mveril commented Sep 19, 2026 •

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Summary

Implements PR 1 of #79 by introducing a single integral-production boundary for SCF setup.

  • Adds ScfIntegrals and IntegralBuilder for overlap, kinetic, nuclear-attraction, and AO ERI data.
  • Updates HfCalculation to build integrals before selecting RHF or UHF.
  • Makes RHF/UHF consume prepared integrals while preserving CompactEri ownership for MP2.
  • Preserves setup event ordering, timings, numerical behavior, and existing calculation flows.

Validation

  • cargo fmt --all -- --check
  • cargo clippy --workspace --all-targets --all-features -- -D warnings
  • cargo test --workspace --all-targets --all-features
  • cargo test --workspace --all-targets --no-default-features

@mveril
mveril force-pushed the refactor/centralize-scf-integrals branch from f9003ce to 1415577 Compare September 19, 2026 16:04
@mveril
mveril merged commit 43077c5 into main Sep 19, 2026
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@mveril
mveril deleted the refactor/centralize-scf-integrals branch September 19, 2026 16:45
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