Pyscf multitraj abc#277
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jieyang464 wants to merge 5 commits into
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alexvakimov
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May 21, 2026
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| def compute_nac_vectors(self, **kwargs: Any) -> np.ndarray: | ||
| def compute_nac_vectors(self, *, traj_id: int = 0, **kwargs: Any) -> np.ndarray: |
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i think you inserted the new stuff between double asterisk - please check
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| def pyscf_compute_adi(q, params, full_id): | ||
| def es_compute_adi(q, params, full_id): |
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please keep it "pyscf_" - this is what current tutorials assume already
| nelecas: int = 0, | ||
| nroots: int = 1, | ||
| basis: str = "sto-3g", | ||
| unit: str = "Angstrom", |
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shall we use the "Bohr" as the default units maybe? - also for CISD; Libra internals usually work in atomic units
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extend base class to multi traj
fix bugs in cisd.py
add phase correction in time overlap