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Fix: nupdown = 0 for spin-unpolarized calculation #5305

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Merged
merged 1 commit into from
Oct 18, 2024
Merged

Fix: nupdown = 0 for spin-unpolarized calculation #5305

merged 1 commit into from
Oct 18, 2024

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@jinzx10 jinzx10 commented Oct 18, 2024

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

Linked Issue

Fix #5297

@mohanchen mohanchen added the Bugs Bugs that only solvable with sufficient knowledge of DFT label Oct 18, 2024
@mohanchen mohanchen merged commit 5ccb292 into deepmodeling:develop Oct 18, 2024
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@jinzx10 jinzx10 deleted the issue_5297 branch October 18, 2024 14:13
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@jinzx10 @Fisherd99
set two_fermi to false for nspin == 1 and add extra checks (deepmodel…
6d7d749 
…ing#5305)
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Bug: nupdown 0 can cause calculation failure for nspin 1 case

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@jinzx10 @mohanchen