<div dir="ltr"><div>Dear Prof. Hutter</div><div>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. </div><div>As you may see, in order to implement eq. 17 one needs the dipole matrices. I will try the printing following your suggestion.</div><div>Best Regards.</div><div>Luca </div><br>Il giorno martedì 19 settembre 2017 16:02:41 UTC+2, jgh ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>this depends a bit on how you are calculating the dipole matrices.
<br>Is it just a property calculation or within a field calculation.
<br>Anyway, the matrices are usually calculated in
<br>
<br>build_berry_moment_matrix or build_local_moment_matrix
<br>
<br>depending on PBC or not.
<br>To print a matrix you can use the subroutine
<br>
<br>cp_dbcsr_write_sparse_matrix
<br>
<br>regards
<br>
<br>Juerg
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter                         Phone : ++41 44 635 4491
<br>Institut für Chemie C                FAX   : ++41 44 635 6838
<br>Universität Zürich                   E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="WHwIr4y-AgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
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<br>From: Luca 
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<br>Date: 09/11/2017 04:19PM
<br>Subject: [CP2K:9388] dipole matrices
<br>
<br>Dear Developers
<br>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? 
<br>Best RegardsLuca  Sementa 
<br>
<br>
<br>
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<br></blockquote></div>