Splines in CP2K
Christopher Mauney
christop... at gmail.com
Wed May 4 21:07:34 UTC 2016
Hello,
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
directly?
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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