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Feature: support k-parallelism diagonalization in lcao basis #4650

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merged 111 commits into from
Jul 21, 2024

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@hongriTianqi hongriTianqi commented Jul 11, 2024

this is a replace of previous PR #4561

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 #4550

Unit Tests and/or Case Tests for my changes

  • Unit tests: source/module_hsolver/test/parallel_k2d_test.cpp
  • Case test: tests/integrate/201_NO_15_pseudopots_kpar

What's changed?

  • setting kpar > 1 in lcao calculation will trigger k-parallelism diagonallization.

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

  • if (KPAR_LCAO > 1) hsolver_lcao will use k-parallelism code

@hongriTianqi hongriTianqi requested a review from mohanchen July 19, 2024 06:58
source/module_hsolver/diago_elpa.cpp Outdated Show resolved Hide resolved
source/module_hsolver/parallel_k2d.cpp Outdated Show resolved Hide resolved
source/module_hsolver/test.cpp Outdated Show resolved Hide resolved
@hongriTianqi hongriTianqi requested a review from mohanchen July 20, 2024 07:37
@mohanchen mohanchen merged commit 2b75f73 into deepmodeling:develop Jul 21, 2024
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@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge and removed Feature Discussed The features will be discussed first but will not be implemented soon labels Jul 21, 2024
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Kpoints parallel diagonalization in needed in lcao basis to increase efficiency
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