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feat: add BSE module - #7718

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mohanchen merged 9 commits into
deepmodeling:developfrom
Fisherd99:develop
Aug 13, 2026
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feat: add BSE module#7718
mohanchen merged 9 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.
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  • 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.
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Fix #7661

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@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
mohanchen
mohanchen reviewed Jul 31, 2026
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Comment thread source/source_esolver/esolver_lr_lcao_bse.h
@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.

@Fisherd99
Fisherd99 force-pushed the develop branch 7 times, most recently from 124ce0e to 1962112 Compare August 12, 2026 20:41
@Fisherd99
1. feat: add BSE module
d95c4ae 
2. feat: add ExcitonPlotter
3. add input parameter `rpa_outdir` and `rpa_out_vel`
@Fisherd99
- Enhanced RPA_LRI.hpp to improve MPI file writing for eigenvector …
3880c60 
…outputs, ensuring robust handling of parallel I/O.

- Refactor exciton plotting utilities.
- Delete unnecessary 'PARAM‘ and 'GlobalV'.
@Fisherd99
revise the description of rpa_outdir
1c83156
@Fisherd99
unitcell to basecell
42241c4
@Fisherd99
update FindLibRI
470c199 
fix without MPI compile bug

fix elpa interface
@Fisherd99
update Pgrid interface
8ce6477
@Fisherd99
refactor: separate BSE module and input items
f32902d
@Fisherd99
fix elpa_skew_eigenvector interface
2ba8ddc
@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Input&Output Suitable for coders without knowing too many DFT details and removed Feature Discussed The features will be discussed first but will not be implemented soon labels Aug 13, 2026
mohanchen
mohanchen approved these changes Aug 13, 2026
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This is an important update, thanks for your contributions! However, keep in mind that refactors are needed in near future.

@mohanchen
mohanchen merged commit 1e4c1c6 into deepmodeling:develop Aug 13, 2026
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Features Needed The features are indeed needed, and developers should have sophisticated knowledge Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes Tests/Examples Issues/PR related to unit tests and integrate tests

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Output files are not in the correct directories

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@Fisherd99 @Growl1234 @mohanchen