[WIP] State refactor #1142
[WIP] State refactor #1142
Conversation
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For exact exchange, would the psi go into the densities as well? |
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We discussed this with @mfherbst. Ideally the codensities would go there, but they're probably too expensive to store. Maybe we could do a kind of lazy structure... |
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Actually we probably should think about this a bit more because it violates the assumption that the "direct arrow" is quadratic |
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I was thinking we might keep that quadratic assumption for direct arrows and instead go for an indirect arrow: orbitals -> densities.orbitals -> E_x_exact (with the first map being the identity) It should allow for initial guessing, mixing, preconditioning, and saving (expensive but necessary for exact exchange?) of the orbitals. But I don't know if it's the best fit. For example for response you'd get both an orbital change hiding as a density change and a "normal" orbital change from the response solver. |
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Actually I'm not even sure about codensities I think I was wrong there. Having orbitals in densities kind of defeats the whole purpose of the thing. We should maybe just drop the quadratic assumption, or have three kinds of terms, quadraticterm, densitiesterm and "misc" terms. |
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I think hybrids are sufficiently different (and rate limiting, since they're the most expensive part by far) that they have to be special-cased anyway |
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