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Implement original, no matrix-adjugate uResHF routine

Ericka Miller requested to merge ureshf-nomatadj into master

For the sake of generating an FD fock error comparison figure, we need uResHF to be implemented without the matrix adjugate stabilizations.

It should be pretty straightforward. I only need to modify resmf/ufock.cpp, seems like.

List of sanity checks to hit:

  • KAB term-by-term identical to matadj-uResHF
  • FD fock errors for HF + dbl rot identical to matadj-uResHF
  • FD fock errors for HF + sgl rot are large (not too large) and reduced with SVD floor (but not too much reduced)

So I've done all this, but I set up the GAB builder in non-matadj to contract W with an explicitly built AO ERI. So it's really computationally expensive...

It's on my to-do list to go in an fix the DF routine (there's a bug in there, I just can't find it).

But since we're not going to be using non-matadj-uResHF for anything more than ethene (I think), it's going to be a bit before I get around to fixing this, I think. - ER

Edited by Ericka Miller

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