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Add SF-TDDFT nonadiabatic couplings and batch caching - #210
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Add spin-flip nonadiabatic coupling support, gradient/NAC cache helpers, batch APIs, and regression tests. Resolve Ruff and Flake8 findings.
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Move the batch and cache utilities under pyscf.nac, replace the module-level cache singleton with an explicitly scoped context manager, and add focused unit tests for cache reuse, geometry keys, isolation, and cleanup.
MatthewRHermes
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Sep 7, 2026
JangidBhavnesh
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Sep 18, 2026
* feat: add spin-flip TDDFT NAC and batch caching Add spin-flip nonadiabatic coupling support, gradient/NAC cache helpers, batch APIs, and regression tests. Resolve Ruff and Flake8 findings. * fix: rely on the PySCF tools namespace package * refactor: scope gradient/NAC caching to NAC package Move the batch and cache utilities under pyscf.nac, replace the module-level cache singleton with an explicitly scoped context manager, and add focused unit tests for cache reuse, geometry keys, isolation, and cleanup. * fix: preserve NAC API and validate cache correctness
MatthewRHermes
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Oct 7, 2026
* Removing the un-necessary mutation of mc object for L-PDFT * Add SF-TDDFT nonadiabatic couplings and batch caching (#210) * feat: add spin-flip TDDFT NAC and batch caching Add spin-flip nonadiabatic coupling support, gradient/NAC cache helpers, batch APIs, and regression tests. Resolve Ruff and Flake8 findings. * fix: rely on the PySCF tools namespace package * refactor: scope gradient/NAC caching to NAC package Move the batch and cache utilities under pyscf.nac, replace the module-level cache singleton with an explicitly scoped context manager, and add focused unit tests for cache reuse, geometry keys, isolation, and cleanup. * fix: preserve NAC API and validate cache correctness --------- Co-authored-by: 井与 <2100011839@stu.pku.edu.cn>
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This PR adds analytic nonadiabatic couplings (NACs) for spin-flip TDA/TDDFT and introduces reusable caching and batch utilities for gradient/NAC calculations.
Main changes
pyscf.nac.tduks_sf.