[Pw_forum] looking for a routine to symmetrize matrix elements

[Stefano Baroni]

also, no matrix elements are actually calculated, let alone  
symmetrized. what is simmetrized is the electron charge density.
have fun - Stefano

On Apr 26, 2007, at 2:58 PM, Nicola Marzari wrote:

>
>
> Dear Nicolas,
>
>
> I think it would be far easier for you to write the
> symmetrization by hand, rather than reverse engineering
> any code.
>
> 			nicola
>
>
> Nicolas Chamel wrote:
>> Dear users,
>> I'm not working on electronic structure calculations but on an  
>> analogous problem in nuclear physics where neutrons play the role  
>> of electrons and ions are replaced by nuclei. I would like to use  
>> some parts of the code for my own calculations but I'm a bit lost  
>> in the code.  For instance I would like to use a routine for the  
>> symmetrization of matrix elements for a given crystal structure,  
>> let's say bcc. I would really appreciate if someone could guide me  
>> though the code. Nicolas Chamel
>> Institut d'Astronomie et d'Astrophysique
>> Universite Libre de Bruxelles
>> CP 226
>> Boulevard du Triomphe
>> B-1050 Brussels
>> BELGIUM
>> tel. +32 2 650 35 72
>> fax. +32 2 650 28 64
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> -- 
> ---------------------------------------------------------------------
> Prof Nicola Marzari   Department of Materials Science and Engineering
> 13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
> tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
> _______________________________________________
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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