add impurity prefix to output files; fix spin-symmetry in Uijkl#5
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yangyu-code merged 6 commits intomainfrom Jan 30, 2026
Merged
add impurity prefix to output files; fix spin-symmetry in Uijkl#5yangyu-code merged 6 commits intomainfrom
yangyu-code merged 6 commits intomainfrom
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Pull request overview
This PR enhances the INCHWORM workflow to support multiple impurities by adding impurity-specific prefixes to output files, and fixes a spin-symmetry bug in the generation of the two-body interaction tensor (Uijkl file).
Changes:
- Added impurity index prefix to output filenames (hopping.txt, delta.txt, Uijkl.txt) to enable handling of multiple impurities
- Restructured Uijkl generation loops to enforce spin symmetry by explicitly separating spin and orbital indices, ensuring only spin-symmetric terms are output
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@yangyu-code the code is now ready for review. |
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Pull request overview
Copilot reviewed 2 out of 3 changed files in this pull request and generated 9 comments.
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remove require() on cleanup Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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Jan 30, 2026
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