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AFQMC - #189
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AFQMC#189
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MatthewRHermes
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Apr 6, 2026
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failed unittest is unrelated to PR |
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This PR ports the AFQMC implementation from trot with minimal changes beyond adapting it to PySCF. It adds the AFQMC features described in the recent preprint, including mean field and coupled cluster based trial states, LNO-AFQMC, and free projection.
Two implementation details to flag:
pyscf.afqmc has a JAX runtime dependency, but JAX is not added as a mandatory forge dependency. If JAX is not installed, importing pyscf.afqmc raises a clear error with install guidance.
pyscf.afqmc currently requires python >= 3.10, but this is not imposed as a repo-wide requirement for the rest of the code.
Includes contributions from @Ydrnan, @jokurian, @zh-yichi, @Baljit11, @eirik-kjonstad, @shufay, and @sanshar.