[Pw_forum] Re: looking for a routine to symmetrize matrix elements

Nicolas Chamel nchamel at ulb.ac.be
Thu Apr 26 18:47:10 CEST 2007


Thank you for your answer. Since I'm not an expert in this field, could you provide me some pedagogical references? 

Nicolas.

Do you know some re
>From: Nicolas Chamel <nchamel at ulb.ac.be>
>To: pw_forum at pwscf.org
>Date: Thu, 26 Apr 2007 15:23:51 +0200 (CEST)
>Subject: [Pw_forum] looking for a routine to symmetrize matrix elements
>Reply-To: pw_forum at pwscf.org
>
>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
>
>--__--__--
>
>Message: 4
>Date: Thu, 26 Apr 2007 09:58:00 -0400
>From: Nicola Marzari <marzari at MIT.EDU>
>Organization: Massachusetts Institute of Technology
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] looking for a routine to symmetrize matrix elements
>Reply-To: pw_forum at pwscf.org
>
>
>
>Dear Nicolas,
>
>
>I think it would be far easier for you to write the
>symmetrization by hand, rather than reverse engineering
>any code.
>
>			nicola



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