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Fix: Sign problem in DeePKS cal_pdm().#6082

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mohanchen merged 7 commits into
deepmodeling:developfrom
ErjieWu:refactor
Mar 31, 2025
Merged

Fix: Sign problem in DeePKS cal_pdm().#6082
mohanchen merged 7 commits into
deepmodeling:developfrom
ErjieWu:refactor

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@ErjieWu ErjieWu commented Mar 31, 2025

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Fix #6081

Unit Tests and/or Case Tests for my changes

  • A integrate test (603_NO_deepks_H2O_multik) value error is corrected.

What's changed?

  • Fix a sign mistake in cal_pdm().
  • Change the add_from_matrix() function in AtomPair. In the old version, it get H(k) and kphase and calculate sum of H(k)*complex_conjugate(kphase) to get H(R), which may lead to wrong understanding of the function. Now it calculate sum of H(k)*kphase.

@mohanchen mohanchen added Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes labels Mar 31, 2025
@mohanchen mohanchen merged commit 60a408a into deepmodeling:develop Mar 31, 2025
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@ErjieWu @Fisherd99
Fix: Sign problem in DeePKS cal_pdm(). (deepmodeling#6082)
5cf9e6b 
* Add HR precalc functions for DeePKS and fix some bugs.

* Remove and combine some files in DeePKS.

* Fix wrong function position.

* Fix: sign problem in DeePKS.
@ErjieWu ErjieWu deleted the refactor branch April 1, 2025 02:19
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Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes

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A sign mistake in DeePKS.

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@ErjieWu @mohanchen