[CP2K-user] [CP2K:12927] L1SD for wannier localization

[Soumya Ghosh]

On Monday, March 2, 2020 at 11:10:39 AM UTC+1, jgh wrote:
>
> Hi 
>
> this is related to this paper 
>   
> A smooth ℓ1-norm sparseness function for orbital based linear scaling 
> total energy minimization 
> J. Chem. Phys. 128, 064107 (2008); https://doi.org/10.1063/1.2828507 
> Valéry Weber and Jürg Hutter 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Soumya Ghosh" 
> Sent by: c... at googlegroups.com <javascript:> 
> Date: 02/26/2020 04:25PM 
> Subject: [CP2K:12927] L1SD for wannier localization 
>
> Dear developers, 
>
> I have used both L1SD and Jacobi rotation for wannier localization and 
> both methods are giving similar results for my system. I have 2 theoretical 
> questions though: 
>
> 1. It seems to me that L1SD actually uses L2 norm (f2 in the code) of the 
> eigenvector matrix. Is this true or am I wrong? 
>
> 2.  It seems to me that this steepest descent (SD) is not related to the 
> SD method eluded by Silvestrelli PRB, 1999, 59, 9703. It seems to me that 
> in L1SD at CP2K the gradient for SD is computed based on the L2 norm of the 
> eigenvector matrix whereas in the SD method of the paper one uses the 
> gradient of the spread functional, thus updating the "z_In" at each 
> iteration. I wonder why the original SD method is not implemented in CP2K. 
>
> Please let me know. Thanks.   
>   -- 
>  You received this message because you are subscribed to the Google Groups 
> "cp2k" group. 
>  To unsubscribe from this group and stop receiving emails from it, send an 
> email to c... at googlegroups.com <javascript:>. 
>  To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/9a5967f9-c3db-4782-8262-821b8e782ab1%40googlegroups.com. 
>
>


Dear Prof. Hutter,

Thanks. 

>   
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200302/9865f883/attachment.htm>