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Fix: remove .bak file, update comments and warnings in module_dh#7643

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deepmodeling:developfrom
maki49:h1-api
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Fix: remove .bak file, update comments and warnings in module_dh#7643
maki49 wants to merge 2 commits into
deepmodeling:developfrom
maki49:h1-api

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@maki49

@maki49 maki49 commented Jul 15, 2026

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  • Remove nonlocal_dh_hpp.bak
  • Update comments about the missing multi-k exx H and dH
  • If multi-k exx H or dH is requested, WARNING_QUIT rather than silently wrong

I do not change GlobalC and PARAM as passed parameters, because it will cause a large diff, and this PR is a fix but not a refactor.
Using GlobalC and PARAM is an allowed "error", but still fails agent governance check.

Copilot AI review requested due to automatic review settings July 15, 2026 15:05

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Pull request overview

This PR cleans up an accidental backup file and tightens behavior around EXX matrix output so unsupported configurations fail loudly rather than producing incomplete/incorrect output.

Changes:

  • Removes nonlocal_dh.hpp.bak from the repository.
  • Updates comments in WriteHParams / WriteDHParams to document that EXX output helpers are gamma-only.
  • Adds WARNING_QUIT guards to reject unsupported multi‑k EXX output requests (with a clear message) instead of silently omitting EXX contributions.

Reviewed changes

Copilot reviewed 5 out of 5 changed files in this pull request and generated 1 comment.

Show a summary per file
File Description
source/source_lcao/module_operator_lcao/nonlocal_dh.hpp.bak Removes an obsolete/accidental backup header from the repo.
source/source_io/module_hs/write_H_terms.h Clarifies that EXX output interfaces are gamma-only and explains why they are not templated.
source/source_io/module_hs/write_H_terms.cpp Adds an early WARNING_QUIT in write_h_exx for non-gamma-only execution.
source/source_io/module_dhs/write_dH.h Clarifies gamma-only EXX derivative output constraints and rationale.
source/source_io/module_dhs/write_dH.cpp Adds a WARNING_QUIT in write_dH_components to prevent multi-k EXX dH outputs that would silently omit EXX.

Comment thread source/source_io/module_hs/write_H_terms.cpp Outdated
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2 participants