[CP2K:9991] Find Coulomb integral subroutine

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Feb 13 15:02:04 UTC 2018


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.

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


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

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,


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