Support custom potentials in Rayleigh-Ritz - #41
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ohno
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August 11, 2026 11:43
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Summary
QuadGKas a runtime dependencyCustompotential matrix elements forSimpleGaussianBasiswith adaptive Gauss–Kronrod quadratureGaussianimplementation at both matrix-element and solver levelsWhy
Rayleigh–Ritz previously had no
elementmethod forCustom, so Hamiltonians containing user-defined central potentials failed during matrix construction. This adds a general numerical fallback for those matrix elements.Impact
Users can now pass
Custom(f = r -> ...)potentials to the Rayleigh–Ritz solver when usingSimpleGaussianBasis.Validation
git diff --checkpassedProject.tomlparsed successfullyThis pull request was developed with assistance from Codex using GPT-5.6 Sol with High reasoning effort.