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@YuLiu98 YuLiu98 commented Nov 15, 2024

Linked Issue

Fix #5466

Note that I added some conditional judgments to nscf to enable the nscf calculation for hse functionals.

However, can hse functionals do the nscf calculation normally?

@PeizeLin @maki49 could you please review this PR?

@YuLiu98 YuLiu98 requested review from PeizeLin and maki49 November 15, 2024 03:49
@mohanchen mohanchen added the The Absolute Zero Reduce the "entropy" of the code to 0 label Nov 15, 2024
@mohanchen mohanchen merged commit c440291 into deepmodeling:develop Nov 15, 2024
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@YuLiu98 YuLiu98 deleted the hotfix branch November 19, 2024 05:54
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
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out_mat_hs label does not supported in nscf calculations.

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