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Add explicitly correlated Gaussians - #65

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codex/issue-32-ecg
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Add explicitly correlated Gaussians#65
ohno wants to merge 1 commit into
mainfrom
codex/issue-32-ecg

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@ohno

@ohno ohno commented Aug 14, 2026

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Closes #32.

Summary

  • add explicitly correlated Gaussian bases with scalar, vector, and tensor prefactors
  • evaluate overlap and general reduced-mass kinetic matrix elements from Gaussian moments
  • support many-coordinate Coulomb interactions through their one-dimensional integral representation
  • validate the implementation against the Gaussian expansion method for hydrogen s, p, and d waves

Testing

  • julia --project=. --startup-file=no -e 'using Pkg; Pkg.test()'
  • DOCUMENTER_LOCAL=true julia --project=docs --startup-file=no -e 'include("docs/make.jl")'
  • Test.detect_ambiguities(TwoBody; recursive=true)

This pull request was developed with assistance from Codex using GPT-5.6 Sol with High reasoning effort.

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