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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_overlap and calc_reduced_overlap methods 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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@johannes-moegerle johannes-moegerle merged commit 38df693 into pairinteraction:main Dec 19, 2025
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@johannes-moegerle johannes-moegerle deleted the various-fixes branch December 19, 2025 13:53
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