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[REQUEST] Calculation of density matrices, and spin density matrices #101
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I use gbasis to evaluate the spin densities of a molecule. |
Thanks for your comment and suggestions @thomaspigeon. We have thought about this issue and tried multiple things. The |
We already implicitly have the density-matrix and density as "zeroth derivatives" in It's a high-level design decision, really related to how we are going to piece things together. If HORTON is a library of modules with the porcelain that allows them to talk to each other, it is plausible to put this in If not, then there needs to be a rather substantial porcelain module that would take evaluations of basis functions and their derivatives from I have some preference for having In any event, I'm not sure it is clear-cut. But in the new more modular HORTON, there are things that are repeated between modules because of the desire to keep modularity (e.g., overlap integrals in |
Getting 1DM and 2DM, including spin-resolution, should be a feature of HORTON. Those are then passed to gbasis to compute properties. |
@sanchezw17 needs this for his work, so will tackle implementing it (at the Slater determinant/uncorrelated level for now). |
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