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<S^2> calculation for UHF#202

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frieschneider wants to merge 17 commits intomasterfrom
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<S^2> calculation for UHF#202
frieschneider wants to merge 17 commits intomasterfrom
ssq

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@frieschneider frieschneider commented Feb 20, 2026 •
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  • Compute ground- and excited-state <S^2> from PySCF UHF calculations.
  • Verified ground-state one- and two-particle densities against MP energies.
  • Validated state-difference one- and two-particle density matrices using excitation energies from densities.
  • Added <S^2> to ExcitedStates.describe for clean output.

jonasleitner
jonasleitner reviewed Feb 23, 2026
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frieschneider and others added 2 commits February 23, 2026 10:12
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Co-authored-by: jonasleitner <80265962+jonasleitner@users.noreply.github.com>
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@jonasleitner jonasleitner jonasleitner approved these changes

@AdrianLDempwolff AdrianLDempwolff Awaiting requested review from AdrianLDempwolff

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