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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Jan 11 08:40:32 UTC 2019


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.


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: "Wei Lai" 
Sent by: cp... at googlegroups.com
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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