[CP2K-user] c_radius variable in qs_neighbor_lists.F

Wei Lai wei.w... at gmail.com
Thu Jan 10 17:57:15 UTC 2019

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190110/eab80fc7/attachment.htm>

More information about the CP2K-user mailing list