[CP2K:9388] dipole matrices

[hut... at chem.uzh.ch]

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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Luca 
Sent by: cp... at googlegroups.com
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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