Patch to print out orbitals in the atom program (+tests)

[Toon Verstraelen]

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...@UGent.be
http://molmod.UGent.be/
http://molmod.UGent.be/software/

[hut...@pci.uzh.ch]

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...@pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

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To: cp...@googlegroups.com
From: Toon Verstraelen
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Date: 04/25/2013 03:22PM
Subject: [CP2K:4397] Patch to print out orbitals in the atom program (+tests)

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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]

[Toon Verstraelen]

Dear Juerg,

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

Best Regards,

Toon