[CP2K-user] [CP2K:11169] c_radius variable in qs_neighbor_lists.F

[Wei Lai]

Thanks Juerg.  I look forward to the update.

Thanks, Wei

On Friday, January 11, 2019 at 3:40:38 AM UTC-5, jgh wrote:
>
> Hi 
>
> c_radius is the interaction radius for the neighborlist generation. 
> 2*c_radius is the MAX distance between two atoms considered. 
>
> Thanks for pointing this out here. It is a problem here, as this 
> overwrites a possible value set for rcut in the input. 
>
> I hope to address this in the upcoming changes to the DFTB code. 
>
> best 
>
> Juerg 
> -------------------------------------------------------------- 
> 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: "Wei Lai" 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 01/10/2019 06:57PM 
> Subject: [CP2K:11169] c_radius variable in qs_neighbor_lists.F 
>
> Dear users and developers, 
>
> I am trying to understand a variable "c_radius" inside qs_neighbor_lists.F 
>
> Lines 746-747 of the DFTB part read: 
>
>             c_radius = 0.5_dp*SQRT(-LOG(3.5_dp*alpha**3*1.e-12_dp))/alpha 
>             CALL pair_radius_setup(orb_present, orb_present, c_radius, 
> c_radius, pair_radius) 
>
> I am trying to understand why this is hard-coded, its physical meaning, 
> and why it is related to the Ewald parameter. 
>
> Thanks, Wei   
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