[CP2K-user] [CP2K:16805] Re: Printing integrals for GPW setup

[Marcella Iannuzzi]

Hallo 

There is a printkey for AO_MATRICES
CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / 
AO_MATRICES 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/AO_MATRICES.html>
Best
Marcella

On Tuesday, April 5, 2022 at 5:00:06 AM UTC+2 vijaysai... at gmail.com wrote:

> Hello,
>
> I am trying to run some calculations using GPW (gaussian + plane wave) 
> basis sets. 
>
> Is there any way to print the one electron and two electron integrals from 
> CP2K for specified combination of atom-centered gaussians with plane-wave 
> basis sets.
>
> Thanks, 
>
> Vijay
>

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