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Simplify Hamiltonian operator names - #23

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ohno merged 1 commit into
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codex/update-hamiltonian
Aug 10, 2026
Merged

Simplify Hamiltonian operator names#23
ohno merged 1 commit into
mainfrom
codex/update-hamiltonian

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@ohno ohno commented Aug 10, 2026

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Summary

  • simplify Hamiltonian operator names such as NonRelativisticKinetic to Kinetic and CoulombPotential to Coulomb
  • use concise representation names Custom and Tabulated for user-defined potentials
  • update Rayleigh–Ritz, FDM, VMC, the benchmark database, documentation, and tests to use the new API
  • add focused constructor and potential-evaluation coverage for the renamed operator types

Why

The previous API mixed verbose implementation-oriented names with mathematical names. The new naming scheme uses concise mathematical names for built-in operators and concise representation names for user-supplied potentials.

Impact

This is a breaking public API rename. The previous operator type names are removed rather than retained as aliases.

Validation

  • julia --project=. -e "using Pkg; Pkg.test()"
  • 307 tests passed, including 33 VMC tests
  • git diff --check
  • verified that no previous operator names remain in source, tests, or documentation

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

@ohno
ohno marked this pull request as ready for review August 10, 2026 10:24
@ohno
ohno merged commit 84334a3 into main Aug 10, 2026
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@ohno ohno mentioned this pull request Aug 10, 2026
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