Fix frequency-dependent iterative CPHF #91
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dgasmith
reviewed
Jan 20, 2020
| # 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
approved these changes
Jan 22, 2020
|
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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A bug where the list holding response vectors (
self.x) wasn't cleared was hiding the fact thatsolve_dynamic_iterativewas not correct.