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feat: add BSE module - #7718

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feat: add BSE module#7718
Fisherd99 wants to merge 2 commits into
deepmodeling:developfrom
Fisherd99:develop

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@Fisherd99

@Fisherd99 Fisherd99 commented Jul 31, 2026

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  1. feat: add BSE module. Relevant tutorial will update in https://fisherd99.github.io/abacus-librpa-bse-tutorial.html.
    ATTENTION: BSE module depends on LibRI#11 Implement CVC algorithm and enhance LR class abacusmodeling/LibRI#11
  2. feat: add ExcitonPlotter class.
  3. add input parameter rpa_outdir and rpa_out_vel for Output files are not in the correct directories #7661

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  • I have read AGENTS.md and docs/developers_guide/agent_governance.md.
  • I have linked an issue or explained why this PR does not need one.
  • I have added adequate unit tests and/or case tests, or explained why not.
    Not yet. The BSE module depends on LibRPA output files for reading. I don't know whether we can upload these files.
  • I have listed the exact verification commands run and their results.
  • I have described user-visible behavior changes, including INPUT parameter changes.
  • I have explained core-module impact for ESolver, HSolver, ElecState, Hamilt, Operator, Psi, or other source/ changes.
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Fix #7661

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2. feat: add ExcitonPlotter
3. add input parameter `rpa_outdir` and `rpa_out_vel`
@mohanchen mohanchen added Feature Discussed The features will be discussed first but will not be implemented soon Refactor Refactor ABACUS codes labels Jul 31, 2026

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please put any 'esolver' into source_esolver

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The ESolver_BSE class is a derived class of ESolverLR. Shall I move both of them?

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That would be better, you could discuss this with @maki49

@mohanchen mohanchen added the Tests/Examples Issues/PR related to unit tests and integrate tests label Jul 31, 2026
@Growl1234

Growl1234 commented Jul 31, 2026

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Just a note: the current code is not well encapsulated:

  1. Generic LCAO builds now pull in BSE and ELPA dependencies unconditionally, which also causes the current CI failure.
  2. ELPA-related macro handling, such as HAVE_SKEWSYMMETRIC, should not leak through BSE headers.

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Output files are not in the correct directories

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