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qdk stability checker wrong for stretched H2

#484Closedeimrek 创建于 2026-05-19
bug
E
eimrekcommented
**Describe the bug** The `qdk` stability checker algorithm returns stable for one of the simplest case of instabilities: the stretched H2 molecule. **To Reproduce** ```python # Create a stretched H2 geometry symbols = ["H", "H"] coords = np.array([[0.0, 0.0, 0.0], [4.0, 0.0, 0.0]]) h2 = Structure(symbols, coords) scf_solver = create("scf_solver", scf_type="restricted") E_hf, wfn_hf = scf_solver.run(h2, charge=0, spin_multiplicity=1, basis_or_guess="sto-3g") qdk_stability = create("stability_checker", "qdk", external=True) print(qdk_stability.run(wfn_hf)) #> (True, StabilityResult(stable, internal: 1 eigenvalues, external: 1 eigenvalues), smallest internal eigenvalue: 0.345837, smallest external eigenvalue: 0.345837) ``` Meanwhile `pyscf` works fine: ```python pyscf_stability = create('stability_checker', "pyscf", external=True) print(pyscf_stability.run(wfn_hf)) #> (False, StabilityResult(unstable, internal: 1 eigenvalues, external: 1 eigenvalues), smallest internal eigenvalue: 0.629135, smallest external eigenvalue: -0.431378) ``` **Expected behavior** `qdk` stability checker should return "unstable" as well. **System (please complete the following information):** - OS: WSL2 on Win64 - System: x64 - Code Version: current main (eb572e8)
关闭于 2026-05-27 2 条评论