<div dir="ltr"><div><div>Hi Dr. Hutter,</div><div><br></div><div>Thanks for your reply. Could you give a further hint as to an existing module</div><div>that calculates some property this way? Having something to refer to would be</div><div>really helpful. Also just curious why you recommend doing it with the Gaussian</div><div>bases instead of the plane waves -- is it mostly for efficiency reasons?</div><div><br></div><div>Thank you very much!</div><div><br></div><div>Best regards,</div><div><br></div><div>Peng</div><br>On Tuesday, September 19, 2017 at 8:55:21 AM UTC-5, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi 
<br>
<br>I would calculate the integrals as
<br>
<br>\int_cell dr^3 \rho(r) r^2 = \sum_ab P_ab <a|r^2|b>
<br>
<br>where P_ab is the density matrix and <a|r^2|b> is the 
<br>quadrupole matrix in the basis.
<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="XTXR5SW-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: Peng 
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<br>Date: 09/09/2017 07:26AM
<br>Subject: [CP2K:9381] "quadrupole" corrections for non-neutral systems?
<br>
<br>Hi all,
<br>I'm wondering if it's currently possible with CP2K to apply a correction fornon-neutral periodic system as in Eq. 14 of G. Makov & M. C. Payne, Phys Rev B51 4014 (1995), which involves determining the center of charge as well as anintegration: \int_cell dr^3 \rho(r) r^2. I assume the first part is just relatedto the total system dipole calculated with respect to the origin of thecoordinate system (CP2K_INPUT / FORCE_EVAL / DFT / PRINT / MOMENTS / REFERENCE =0), but how should I go about computing the integral? If it's not directlysupported, can someone please give some quick pointers on where and how to hookinto the each MD step to implement this? Any suggestions would be reallyhelpful. Thank you very much!
<br>Best regards,
<br>Peng
<br>
<br>
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