[Q-e-developers] Mixing and optimization collaborators ?

[Paolo Giannozzi]

Interesting. Is there a generic implementation of the mixer/optimizer
that can be adapted to different codes, or should it be written from
scratch?

Paolo

On Wed, 2013-10-23 at 10:01 -0500, Laurence Marks wrote:
> For some years I have been working on better optimizers and mixers,
> mainly for Wien2k but I also made a small contribution to QE in the
> curvature trapping for your BFGS optimizer for the atom positions. I
> have a new algorithm (actually one proposed by Bendt and Zunger in
> 1983) which is mature enough in Wien2k that it is now the recommended
> optimizer -- it simultaneously "mixes" the density and atomic
> positions. I am attaching the reprint (which might get filtered out);
> it is a bit complicated although the fortran code is not as grim as
> one might think. Alas JCTC mangled horribly the nomenclature section
> at the end.
> 
> I am interested in exploring how this algorithm would work in other
> codes. Unfortunately I do not have the time (or money) to invest in
> learning all the internal details of other codes. Perhaps someone
> would be interested in collaborating to try and implement it in QE?
> 
> _______________________________________________
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222