Fix: remove .bak file, update comments and warnings in module_dh#7643
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maki49 wants to merge 2 commits into
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Fix: remove .bak file, update comments and warnings in module_dh#7643maki49 wants to merge 2 commits into
maki49 wants to merge 2 commits into
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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.bakfrom the repository. - Updates comments in
WriteHParams/WriteDHParamsto document that EXX output helpers are gamma-only. - Adds
WARNING_QUITguards 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. |
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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.