Splines in CP2K

Christopher Mauney christop... at gmail.com
Wed May 4 21:07:34 UTC 2016


I'm running into a lot of problems with splines.  The documentation on 
these is frustratingly imprecise and vague.

Why does CP2K use splines by default in MM calculations?
Are we modelling potentials as a spline? (That is, are we fitting a spline 
based on finding the values of the potential on some underlying grid?)
Can we turn off this behavior and just calculate the potential values 
What kind of spline is being used? Can we modify this?
Does the Poisson solver use splines the same way?

Any help here is appreciated.  I do have specific problems with input 
files, but this is an aspect of CP2K I've had trouble with on several 
projects and would prefer a general response.

-Christopher Mauney

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