[CP2K:9388] dipole matrices

[Luca]

Dear Prof. Hutter
thank you for your help. I am working on a cluster, thus without PBC. What 
I am trying to do is something similar to what just published in DOI: 
10.1021/acs.jctc.7b00589. 
As you may see, in order to implement eq. 17 one needs the dipole matrices. 
I will try the printing following your suggestion.
Best Regards.
Luca 

Il giorno martedì 19 settembre 2017 16:02:41 UTC+2, jgh ha scritto:
>
> Hi 
>
> this depends a bit on how you are calculating the dipole matrices. 
> Is it just a property calculation or within a field calculation. 
> Anyway, the matrices are usually calculated in 
>
> build_berry_moment_matrix or build_local_moment_matrix 
>
> depending on PBC or not. 
> To print a matrix you can use the subroutine 
>
> cp_dbcsr_write_sparse_matrix 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Luca 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 09/11/2017 04:19PM 
> Subject: [CP2K:9388] dipole matrices 
>
> Dear Developers 
> I am writing to ask you some help for the printing of the matrices of the 
> dipole operator (x, y and z) on the gaussian cartesian basis set. As I did 
> not find any suitable keyword for that, could you please help me with the 
> lines I need to add to the code in order to print those elements? 
> Best RegardsLuca  Sementa 
>
>
>
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