<div dir="ltr">Juerg,<div><br></div><div>Meanwhile, would you please let me know where I can find the code to carry out all-electron Hartree energy term calculation without using pseudo potentials?</div><div><br></div><div>Best,</div><div><br></div><div>Tao <br><br>On Tuesday, February 13, 2018 at 9:02:12 AM UTC-6, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>this is difficult to answer, as CP2K (GPW) uses a special treatment
<br>of the electrostatic energy. Have a look into
<br>
<br> VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
<br> Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
<br> QUICKSTEP: Fast and accurate density functional calculations using a
<br> mixed Gaussian and plane waves approach.
<br> <a href="http://dx.doi.org/10.1016/j.cpc.2004.12.014" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fdx.doi.org%2F10.1016%2Fj.cpc.2004.12.014\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF_PNdYatlqc3Qr1-MdE9ENjVpTgg';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fdx.doi.org%2F10.1016%2Fj.cpc.2004.12.014\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF_PNdYatlqc3Qr1-MdE9ENjVpTgg';return true;">http://dx.doi.org/10.1016/j.<wbr>cpc.2004.12.014</a>
<br>
<br>If you can exactly state which part of the energy or what specific integral
<br>you are looking for, we probably can help you.
<br>
<br>regards
<br>
<br>Juerg Hutter
<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="NXu0S3c5BgAJ" 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
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
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<br>From: tao yu
<br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="NXu0S3c5BgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>
<br>Date: 02/13/2018 03:23PM
<br>Subject: [CP2K:9991] Find Coulomb integral subroutine
<br>
<br>Hi,
<br>I would like to know to local the subroutine to calculate the electron-electron Coulomb integral and the corresponding references for the detailed calculation algorithm used in cp2k.
<br>Many thanks,
<br>Tao
<br>
<br>
<br>
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