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v8.3.2

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@tatopenn-cell tatopenn-cell released this 06 Oct 17:35
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Available on PyPI: https://pypi.org/project/dense-evolution/8.3.2/

Open-shell Hartree-Fock (native_hf)

  • #359 run_uhf / UHFResult and run_cuhf / CUHFResult: UHF and constrained UHF (ROHF, Tsuchimochi & Scuseria arXiv:1008.1607), native JAX with libcint integrals. CUHF gives <S^2> = S(S+1) exactly; with no unpaired electrons both reproduce RHF. Checked against an independent implementation of the paper's equations (OH, O2 to 2e-12 Ha). Docs Step 6.
  • #364 Docs Step 7: the Cr-O curve of issue #358 (3-21g, 32 electrons) is smooth with CUHF (k = 0.845 Ha/A^2 vs RHF -22), with the method's limits stated. Closes #358.
  • #348, #351 basis_set_exchange as the optional extra dense-evolution[hf], lazy import with a clear error (Colab fix).

Reversible arithmetic as gate circuits

  • #353, #354 OPENQASM 2.0 circuits for Cuccaro and Draper adders, Beauregard phiADD / phiADD-mod / CMULT / controlled-U_a, each checked against the permutation versions.
  • #355 shor_order_finding: Shor order finding with one control qubit (semiclassical QFT), optional noise.

Documentation

  • #349 Spectral (gradients at exact degeneracy) page; native_hf internals and the differentiable energy function.
  • #350 Precision (config) page.
  • #346, #347 ARCHITECTURE.md and the API index updated.
  • #356 New banner; #357 README installer links download the files.

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