[CP2K:9991] Find Coulomb integral subroutine

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

Hi

this is difficult to answer, as CP2K (GPW) uses a special treatment
of the electrostatic energy. Have a look into

 VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
 Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). 
 QUICKSTEP: Fast and accurate density functional calculations using a
 mixed Gaussian and plane waves approach.
 http://dx.doi.org/10.1016/j.cpc.2004.12.014

If you can exactly state which part of the energy or what specific integral
you are looking for, we probably can help you.

regards

Juerg Hutter
--------------------------------------------------------------
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: tao yu 
Sent by: cp... at googlegroups.com
Date: 02/13/2018 03:23PM
Subject: [CP2K:9991] Find Coulomb integral subroutine

Hi,
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.
Many thanks,
Tao



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