[Q-e-developers] orbital magnetization code and some other things

[Paolo Giannozzi]

I agree: excellent news. I took the liberty to forward this 
message to the q-e-developers at qe-forge.org mailing list,
since I think it should be the first "entry point" for 
new developments. The first few pages of the attached 
document, recently updated, outline various possible
ways to include your contributions. Since you are aligned
to a very recent release, it shouldn't be that difficult.

By the way, I am in no way the "code master". If any, I am
the "code slave".

Paolo

On Thu, 2012-09-13 at 18:17 +0200, Paolo Umari wrote:
> Dear Andrei,
> 
> Excellent news!!  Thank you very much for releasing your
> developments. I think that for the electric field part it is better what you suggested 
> while for the orbital magnetization it would be better, if you agree  of course, that you will gain 
> access the qe-forge and maintain it by yourself as I don't no much about it.
>  I have forwarded your mail to the code masters Paolo Giannozzi and Stefano Baroni
> as maybe they will have some advice on this topic,
> 
> Best regards,
> Paolo
> 
>  
> 
> On Sep 13, 2012, at 5:00 PM, Andrei Malashevich wrote:
> 
> > Dear Paolo,
> > 
> > As you probably know, we were working on the theory of orbital
> > magnetoelectric response in periodic insulators.
> > In particular, I implemented the orbital magnetization routines in
> > Quantum-ESPRESSO.
> > This implementation is supposed to work both in zero electric field
> > (Thonhauser et al, PRL 95, 137205)
> > and finite electric field (Kubo terms only, New J. Phys. 12, 053032
> > (2010)), and there is support for non-collinear spin.
> > 
> > In addition, I made some improvements to the Berry phase polarization
> > (included non-collinear spin),
> > some changes to the existing code for finite electric field
> > (non-collinear spin support and some fixes that make the finite
> > electric field routines run much faster).
> > 
> > I would like to add my orbital magnetization code and the above fixes
> > to official Quantum-ESPRESSO.
> > What would be the best way to do it? Should I e-mail my code to you
> > with a list of all the changes that I made?
> > (I implemented my code in espresso-5.0).
> > 
> > Sincerely,
> > Andrei
> 
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 
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