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Feature: release numerically stable QO with handson manual in tools/qo/ #3669

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merged 7 commits into from
Mar 5, 2024

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kirk0830
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@kirk0830 kirk0830 commented Mar 2, 2024

Brief pre

ABACUS LCAO2QO hands-on manual.pdf

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  • 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 #3640

What's changed?

  • Solve the numerical instability problem.

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

  • No

@kirk0830 kirk0830 added Feature Discussed The features will be discussed first but will not be implemented soon High Priority Bugs which needs to be fixed ASAP. labels Mar 2, 2024
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@WHUweiqingzhou WHUweiqingzhou left a comment

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Congratulations!
I think current QO module is useful and ready for applications. Thanks for your efforts. I also think you provide a good example for features that require long-term development, and show us how to represent the results to community.

@WHUweiqingzhou WHUweiqingzhou merged commit 63d0688 into deepmodeling:develop Mar 5, 2024
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@kirk0830 kirk0830 deleted the qo-lcao-1 branch March 5, 2024 04:52
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Notes: projected orbital selection in QO calculated from LCAO may be highly nontrivial
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