Feature/reorganization energy 4point#21
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Adds a new "Reorganization Energy" calculation type that computes the internal reorganization energy λ for hole (cation) and/or electron (anion) charge transfer using the standard 4-point scheme. It optimizes the neutral and ion geometries and evaluates the four single-point energies, reporting λ with its λ₁ (ion) and λ₂ (neutral) relaxation components in eV and kcal/mol. mode="both" shares the neutral optimization across both channels; open-shell HF ions are auto-promoted to UHF. Also adds a one-click "Calc. Reorganization Energy" button that sets up the mode (channel defaults to both hole + electron) and launches the run. - New module quantui/reorganization_energy.py (run_reorganization_energy, ReorganizationEnergyResult, ReorgChannelResult), exported from the package - Wired into the calc-type dropdown, run dispatch, result formatter, log header, history badge/colors/labels, and time estimator - Tests: pure-logic unit tests + app UI wiring tests Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
Close an open call in build_shared_widgets and add a blank line before _on_cancel in app.py. These small formatting fixes restore correct grouping/indentation around the reorganization-energy runner UI and improve readability; no behavioral change.
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