[Wien] density matrix is not positive

[Laurence Marks]

99% not related to the Cholesky monster.

WRT Pieper's email, unfortunately not really right. The mixer will wade the
stream as that is the route home; the SCF cycle will typically oscillate
between both banks.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sat, Jan 11, 2020, 11:54 Martin Kroeker <
martin at ruby.chemie.uni-freiburg.de> wrote:

> So, can we be sure that this peculiarity is unrelated to that dreaded
> river monster the "CHOLESKY ERROR" ?
> --
> Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
> c/o Prof.Dr. Caroline Roehr
> Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
>
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