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Fix: No warning is given if KPT is ill set #4134

Merged
merged 2 commits into from
May 10, 2024
Merged

Fix: No warning is given if KPT is ill set #4134

merged 2 commits into from
May 10, 2024

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Luc1anoo
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@Luc1anoo Luc1anoo commented May 9, 2024 •
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Reminder

  • 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 #4070

Unit Tests and/or Case Tests for my changes

Test has been performed on /abacus-develop/examples/scf/lcao_Si2.
When the KPT is well set, no warning occurs.
When the shift of K-mesh is missing, the calculation will continue with warning throwed in warning.log:
AUTO_SET NBANDS to 0
K_Vectors::read_kpoints warning : Missing k-point offsets in the k-points file.

What's changed?

throw warning when kpoints is ill set

@Luc1anoo Luc1anoo changed the title throw warning when kpoints is non-standard Fix: No warning given if KPT is ill set May 9, 2024
@WHUweiqingzhou WHUweiqingzhou self-requested a review May 9, 2024 06:20
WHUweiqingzhou
WHUweiqingzhou requested changes May 9, 2024
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@WHUweiqingzhou WHUweiqingzhou left a comment •
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  1. you can add initialization of koffest before valuing it.
  2. be careful about format

@Luc1anoo Luc1anoo changed the title Fix: No warning given if KPT is ill set Fix: No warning is given if KPT is ill set May 10, 2024
WHUweiqingzhou
WHUweiqingzhou approved these changes May 10, 2024
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@WHUweiqingzhou WHUweiqingzhou left a comment •
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LGTM. Cheers for your first PR.

@WHUweiqingzhou WHUweiqingzhou merged commit 98f8ae9 into deepmodeling:develop May 10, 2024
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@Luc1anoo Luc1anoo deleted the kpoints branch May 10, 2024 14:28
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@WHUweiqingzhou WHUweiqingzhou WHUweiqingzhou approved these changes

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No warning given if KPT is ill set
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@Luc1anoo @WHUweiqingzhou