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Cylindrical symmetry point group behavior undefined for csf_solver #135

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MatthewRHermes opened this issue Jan 7, 2025 · 0 comments
Open

Cylindrical symmetry point group behavior undefined for csf_solver #135

MatthewRHermes opened this issue Jan 7, 2025 · 0 comments
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@MatthewRHermes
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PySCF's support for cylindrical point groups in its FCI solver is not fully replicated in csf_solver, so that it silently reduces symmetry to D2h/C2v under the hood and crashes if given an irrep corresponding to more than 1 unit of angular momentum.
@MatthewRHermes MatthewRHermes added bug Something isn't working enhancement New feature or request labels Jan 7, 2025
MatthewRHermes added a commit that referenced this issue Jan 7, 2025
@MatthewRHermes
Add warning/NotImplementedError for #135
2939b82
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