[CP2K:4534] The source code where ewald sum is implemented?

hut... at pci.uzh.ch hut... at pci.uzh.ch
Wed Aug 7 09:18:44 UTC 2013


your question is not very clear.
Possible answers are:

DFT :   qs_ks_build_kohn_sham_matrix at qs_ks_methods

QM/MM : qmmm_gpw_energy

Force Field : standard EWALD  : ewalds
              spme              spme

and many more special cases.


Juerg Hutter

Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: bfg 
Sent by: cp... at googlegroups.com
Date: 08/07/2013 12:26AM
Subject: [CP2K:4534] The source code where ewald sum is implemented?


I would like to know where inside cp2k package, I can find the electrostatic implementation and its related codes.

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