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Add a warning quit when parameters do not match in read_wfc_nao.cpp #4087

Merged
merged 6 commits into from
May 5, 2024
Merged

Add a warning quit when parameters do not match in read_wfc_nao.cpp #4087

merged 6 commits into from
May 5, 2024

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AsTonyshment
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@AsTonyshment AsTonyshment commented May 4, 2024 •
edited

Linked Issue

Fix #4000.

What's changed?

  • Refactored the code using clang-format.
  • Added a warning quit when parameters (nlocal and nbands) do not match in read_wfc_nao.cpp (line 325 and 333 in the new file).
  • Added Doxygen-style comments to the CTOT2q function and made some other relevant changes.
  • Added const qualifiers where applicable and initialized variables at declaration.

mohanchen
mohanchen reviewed May 4, 2024
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mohanchen
mohanchen approved these changes May 5, 2024
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LGTM

@mohanchen mohanchen merged commit 96e8c59 into deepmodeling:develop May 5, 2024
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@AsTonyshment AsTonyshment deleted the check_nlocal branch May 10, 2024 08:52
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Successfully merging this pull request may close these issues.

Need to check NLOCAL first when reading wave function coefficients
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@AsTonyshment @mohanchen