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@Qianruipku Qianruipku commented Jan 9, 2025

Fix atomic+random is used only when ucell.natomwfc >= nbands

@mohanchen mohanchen added Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes labels Jan 9, 2025
@mohanchen mohanchen merged commit 74b2954 into deepmodeling:develop Jan 9, 2025
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Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
* fix: memory leak when precision=single

* change op

* fix wrong logic of atomic+random
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Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes

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