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Fix: Resolve the output of E_bandgap#6590

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mohanchen merged 5 commits intodeepmodeling:developfrom
sunliang98:eband
Oct 13, 2025
Merged

Fix: Resolve the output of E_bandgap#6590
mohanchen merged 5 commits intodeepmodeling:developfrom
sunliang98:eband

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  • Have you added adequate unit tests and/or case tests for your pull request?
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  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

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Fix #6586

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@mohanchen mohanchen added Bugs Bugs that only solvable with sufficient knowledge of DFT Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS Refactor Refactor ABACUS codes Input&Output Suitable for coders without knowing too many DFT details labels Oct 12, 2025
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Actually, the current implementation of ElecState::cal_bandgap() only supports single-processor execution and does not account for parallelism in plane waves, bands, or k-points. I will fix this issue in the next PR.

@sunliang98 sunliang98 requested a review from mohanchen October 13, 2025 12:05
@mohanchen mohanchen merged commit 1468935 into deepmodeling:develop Oct 13, 2025
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@sunliang98 sunliang98 deleted the eband branch October 14, 2025 07:25
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Bugs Bugs that only solvable with sufficient knowledge of DFT Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes

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E_bandgap is always zero with out_bandgap True

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