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Feature: apply CG eigensolver to LR-TDDFT #5399

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Merged
merged 1 commit into from
Nov 4, 2024
Merged

Feature: apply CG eigensolver to LR-TDDFT #5399

merged 1 commit into from
Nov 4, 2024

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@maki49
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@maki49 maki49 commented Nov 3, 2024 •
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Something to refactor later:

  • diagH_subspace: use hpsi_func instead Hamilt
  • DiagoCG
    • Remove the dependence of basis_type
    • Use something like "allow_notconv" to replace calculation (as an eigen problem can be neighter "scf" nor "nscf")

@maki49 maki49 mentioned this pull request Nov 3, 2024
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@maki49 maki49 requested a review from haozhihan November 3, 2024 19:36
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Have you considered adding integration tests to ensure the correctness of subsequent versions? @maki49

haozhihan
haozhihan approved these changes Nov 4, 2024
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LGTM

@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Nov 4, 2024
@mohanchen mohanchen merged commit e5768ec into deepmodeling:develop Nov 4, 2024
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Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@maki49 @Fisherd99
LRCG (deepmodeling#5399)
4075429
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@mohanchen mohanchen mohanchen approved these changes

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@haozhihan haozhihan haozhihan approved these changes

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@maki49 @haozhihan @mohanchen