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| state, next are the first excitations from exc_orders, then second excitation from | ||
| exc_orders, etc | ||
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| def generate_doci_sd_list(nspatial, nelec, npair, max_dets, exc_orders=[]): |
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- If I am not wrong, in the current implementation
npair = nelec / 2(ground state is a closed-shell with equal number of alpha and beta electrons). If this is true, we can removenpairargument. - We can extend the current implementation of determinant generator to do pair excitations when there is unpaired electrons (if that makes sense).
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I originally had an attribute ngeminal, for the cases where number-symmetry breaking had occurred (Ngeminal != Nelectron/2). I think David didn't bother with that option yet, and the result was that ngeminal got lost.
We need something like that. Otherwise, npair just saves you a few function calls and divisions by two.
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Don't worry so much about the CI matrix stuff. We'll be implementing a modern CI algorithm that is vectorised and doesn't construct the full matrix or non-zero elements, eventually. Nicole and I will handle this. |
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I have made some changes to the CI codes in small commit patches. I tried to convey the major change in the commit message, however, in all commits I have incorporated commends, improved docstrings and pythonized the code. I am still working on GKCI implementation.
Please let me know if you would like to undo any of the changes.