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Perf: save HR for spin-up and spin-down both in hamilt_lcao.cpp for delta-spin #3299

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merged 4 commits into from
Dec 5, 2023
Merged

Perf: save HR for spin-up and spin-down both in hamilt_lcao.cpp for delta-spin #3299

merged 4 commits into from
Dec 5, 2023

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dyzheng
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@dyzheng dyzheng commented Dec 4, 2023

Reminder

  • 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 #3259 , I didn't occur memory error in NiO case, @hongriTianqi please test this PR by yourself for doublecheck.

What's changed?

  • save HR when NSPIN=2, HR will not be recalculated in delta-spin calculation.

@hongriTianqi hongriTianqi merged commit d7492b7 into deepmodeling:develop Dec 5, 2023
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@dyzheng dyzheng mentioned this pull request Dec 6, 2023
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hongriTianqi pushed a commit that referenced this pull request Dec 6, 2023
@dyzheng
Fix: bug of PR #3299 (#3304)
80f546f 
* Perf: save HR for spin-up and spin-down both in hamilt_lcao for delta_spin

* fix: bug of nspin2 and hse

* fix: useless debug info

* Fix: reallocate hR when HamiltLCAO::refresh

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Co-authored-by: dyzheng <zhengdy@bjaisi.com>
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@hongriTianqi hongriTianqi hongriTianqi approved these changes

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Successfully merging this pull request may close these issues.

Job killed by signal 9 for a deltaspin calculation in collinear case for NiO
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@dyzheng @hongriTianqi