Implement original, no matrix-adjugate uResHF routine
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