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Fix:modify cheaktau type and add unittest #5864

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Merged
merged 3 commits into from
Jan 17, 2025
Merged

Fix:modify cheaktau type and add unittest #5864

merged 3 commits into from
Jan 17, 2025

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@A-006 A-006 commented Jan 16, 2025

Linked Issue

Fix #5860

Unit Tests and/or Case Tests for my changes

  • The current unit tests do not cover the scenario where cheaktau is set to true. As a result, when I modified the type of lat, the changes could not be validated through existing tests
  • when i set the type of lat in check_tau,it will be wrong in the new test
    图片

What's changed?

  • Fixed a bug related to the type of checktau. I had incorrectly specified the type for lat0.
  • Special thanks to @dzzz2001 for identifying the error in test/performance within the P102_si64_lcao test case.
  • The result is as below.
    图片

@mohanchen mohanchen added Bugs Bugs that only solvable with sufficient knowledge of DFT Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes labels Jan 17, 2025
@mohanchen mohanchen merged commit ce7acd0 into deepmodeling:develop Jan 17, 2025
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Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@A-006 @Fisherd99
Fix:modify cheaktau type and add unittest (deepmodeling#5864)
08d9d57 
* modify the type in lat0

* add unittest for checktau

* modify the condition
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@mohanchen mohanchen mohanchen approved these changes

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Bugs Bugs that only solvable with sufficient knowledge of DFT Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes

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Bug: si64 example exits with an error

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@A-006 @mohanchen