[CP2K:3792] Poisson solvers in QMMM

Teodoro Laino teodor... at gmail.com
Fri Apr 20 17:23:25 CEST 2012


Dear Frank,

you have already found the reasons. In order to have recoupling the only poisson solver working at the moment is multipole.
Nothing prevents you from implementing also for the other solvers something similar.
If instead you want to use cp2k as a black box, you have to stay within the implementation borders (see papers and regtests input provided): everything beyond that is not guaranteed to work.
Regards,
Teo

On Apr 20, 2012, at 4:56 PM, Frank Uhlig wrote:

> Dear CP2k'lers,
> 
> related to a previous post (https://groups.google.com/d/topic/cp2k/iMsqLpZnRyQ/discussion) I just wanted to highlight the main problems again, because they might have been hidden in the mess.
> 
> The QMMM electrostatic coupling is different for different Poisson solvers if analogous inputs with Wavelet and Multipole solver are used. In the example from the previous post (using Multipole solver) the QM images are recoupled. If one just changes the Poisson solver to the Wavelet solver, no recoupling of the QM images is performed. This behaviour then further depends on the inclusion/exclusion of the non-optional section %FORCE_EVAL%QMMM%PERIODIC.
> The input can be changed in a way that one reproduces the total energies with both Poisson solvers (up to ~0.01 eV).
> 
> This behaviour is counterintuitive, imo, and I would appreciate comments of the developers, if it is intended, if I am doing something wrong etc pp
> 
> Cheers,
> 
> Frank
> 
> 
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