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Add diffusion Monte Carlo - #66

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codex/issue-34-dmc
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Add diffusion Monte Carlo#66
ohno wants to merge 1 commit into
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codex/issue-34-dmc

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@ohno

@ohno ohno commented Aug 14, 2026

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Closes #34.

Summary

  • add fixed-population pure diffusion Monte Carlo with systematic resampling
  • provide seeded reproducibility, configurable equilibration, and optional initial walkers
  • return the reference-energy history, final walkers, and sampling uncertainty
  • validate ground-state energies for the harmonic oscillator and hydrogen atom

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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