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| # Build initial guess, previous vectors, and DIIS objects | ||
| norb = self.scf_wfn.nmo() | ||
| C = np.asarray(self.C) | ||
| rhsmats = [C.T @ np.asarray(dipmat) @ C for dipmat in self.tmp_dipoles] |
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Could you use np.dot here. I do like the @ syntax better, just not sure if people are ready for it yet.
dgasmith
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dgasmith
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I am not quite sure I follow this error, but everything looks good to me in general. Happy to merge once this comes out of draft.
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It is lost to the ages what the actual problem with the iterative solver was (something with separate response vectors rather than a single combined U?), but I had left this draft in the hopes of referencing another paper or two, but clearly that didn't happen. The code has been done the entire time. |
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4 participants
A bug where the list holding response vectors (
self.x) wasn't cleared was hiding the fact thatsolve_dynamic_iterativewas not correct.