[CP2K:4400] Patch to print out orbitals in the atom program (+tests)

Toon Verstraelen Toon.Ver... at UGent.be
Fri Apr 26 11:14:44 CEST 2013


Dear Juerg,

Thank you for the quick response. I just tested the update and it all works well!

Best Regards,

Toon

On 04/26/2013 10:53 AM, hut... at pci.uzh.ch wrote:
> Hi Toon
>
> thank you for the update. I have added the option to the
> trunk in the SVN repository.
>
> regards
>
> Juerg
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich               E-mail:  hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Toon Verstraelen
> Sent by: cp... at googlegroups.com
> Date: 04/25/2013 03:22PM
> Subject: [CP2K:4397] Patch to print out orbitals in the atom program (+tests)
>
> Hello,
>
> I've attached a patch for the atom program to print out the orbital expansion
> coefficients. The tar file contains two example inputs and corresponding
> outputs from my machine. I've been using it for a few weeks now and it seems
> to work fine. Today, I've tested the patch with the latest development version
> and it still works properly. Would someone be so kind to review the patch and
> include in the svn repository?
>
> We find this particularly useful to generate databases of atomic densities
> (and density matrices) that are used for (iterative) Hirshfeld partitioning.
> We distribute the script that generates these databases. (It can be found
> here: https://github.com/theochem/horton/blob/master/scripts/horton-atomdb.py)
> This script feeds inputs to the CP2K atom program and processes the output. If
> this patch is included, the script becomes easier to use because it can then
> just work with the official CP2K releases, instead of patched version.
>
> Best Regards,
>
> Toon
>
>
>
>




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