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Mybfgs #5467

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19hello
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@19hello 19hello commented Nov 12, 2024

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 #...

Unit Tests and/or Case Tests for my changes

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

What's changed?

  • Example: My changes might affect the performance of the application under certain conditions, and I have tested the impact on various scenarios...

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
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dyzheng commented Nov 13, 2024

Please rewrite the title of this PR, where is this method from?

@dyzheng
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dyzheng commented Nov 13, 2024

Please raise a issue to describe this method you have implemented, and show some results to prove your code.

@QuantumMisaka
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@19hello Apart from the method description, from the users' side we need test results from your BFGS method, and compare test for old BFGS and ASE BFGS

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3 participants