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Is it possible to fetch a custom Hamiltonian (two-particle integral) into PySCF for unrestricted case?
See original GitHub issueHi,
It is possible to run restricted-orbital calculations for a custom Hamiltonian - but is there a way to do the same for unrestricted case? I couldn’t find what shape should _eri object take in such a case - usually one deals with 4 (or 3) blocks of two-electron integrals with different spin symmetries: aaaa, bbbb, aabb (and bbaa), but there is only a single _eri object, which only seems to accept 4-D tensor?
Thank you very much in advance! Iakov
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- Created 2 years ago
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Hi All, I am just wondering, is this feature supported in the PySCF 2.0 and is there an example of its usage? Many thanks!
This is not supported. For mean field object, you have to overwrite the get_jk or get_veff method. For post HF modules, you need to modify the ao2mo method.