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Fix: delete threshold for weight of bands #3345

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merged 1 commit into from
Dec 15, 2023

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dyzheng
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@dyzheng dyzheng commented Dec 15, 2023

Reminder

  • Have you linked an issue with this 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 #3251 .

What's changed?

  • stress and force is sensitive with tiny weight bands, change threshold from 1e-10*weight_k to zero.

Any changes of core modules? (ignore if not applicable)

  • Example: I have added a new virtual function in the esolver base class in order to ...

@dyzheng dyzheng merged commit 9ec173e into deepmodeling:develop Dec 15, 2023
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The deviation of energy/force/stress calculated by ABACUS and QE is large
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