Various small fixes#15
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johannes-moegerle merged 4 commits intopairinteraction:mainfrom Dec 19, 2025
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Pull request overview
This PR introduces various small fixes and improvements to the Rydberg state calculations, including new overlap calculation methods, improved tolerance handling, LaTeX documentation corrections, and a safety fix for array bounds checking.
- Added
calc_overlapandcalc_reduced_overlapmethods to enable overlap calculations between quantum states - Improved tolerance handling in wavefunction sanity checks to account for different atomic species
- Fixed LaTeX formatting in documentation and added safety guard for array bounds checking
Reviewed changes
Copilot reviewed 4 out of 4 changed files in this pull request and generated 3 comments.
| File | Description |
|---|---|
src/rydstate/rydberg_state.py |
Added calc_reduced_overlap method to calculate reduced overlap between Rydberg states |
src/rydstate/radial/wavefunction.py |
Adjusted tolerance for l=0 integration checks based on number of valence electrons |
src/rydstate/radial/radial_state.py |
Added calc_overlap method, updated calc_matrix_element signatures with integration_method parameter, and corrected LaTeX formatting in documentation |
src/rydstate/radial/radial_matrix_element.py |
Added bounds check to prevent index error when array has fewer than 3 elements |
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