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@dyzheng dyzheng commented Apr 14, 2025

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 #6150

Unit Tests and/or Case Tests for my changes

  • A unit test is added for each new feature or bug fix.

What's changed?

  • output matrix of <phi|dphi> with the same format of <phi|H|dphi> with out_mat_dh

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 ...

@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes labels Apr 14, 2025
@mohanchen mohanchen merged commit 8a08196 into deepmodeling:develop Apr 18, 2025
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Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes

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Print derivative of overlap matrix <phi|dphi> with get_S mode

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