[CP2K:4397] Patch to print out orbitals in the atom program (+tests)

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri Apr 26 10:53:13 CEST 2013


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




-- 
Prof. Dr. ir. Toon Verstraelen
Center for Molecular Modeling
Ghent University
Technologiepark 903,
B9052 Zwijnaarde
Belgium
Tel: +32 9 264 65 56
E-mail: Toon.Ver... at UGent.be
http://molmod.UGent.be/
http://molmod.UGent.be/software/

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[attachment "atom_orbitals.patch.gz" removed by Jürg Hutter/at/UZH]
[attachment "atom_orbitals_tests.tar.gz" removed by Jürg Hutter/at/UZH]


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