[CP2K:9991] Find Coulomb integral subroutine

tao yu fud... at gmail.com
Tue Feb 13 22:06:58 CET 2018


Thank you, Juerg. I want to know the code for the electronic Hartree term 
at this moment.

Best,

Tao

On Tuesday, February 13, 2018 at 9:02:12 AM UTC-6, jgh wrote:
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: tao yu 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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