[Q-e-developers] sum_states.py in PP/src/

[Julen Larrucea]

Hi,
I uploaded a python script called sum_states.py to the PP/src/
directory. It does something very similar to sumpdos.f90, but it is in
python, and it has some extra features (use "-h" option).

So, it takes two different inputs, the first one is the pw.x output
("-o" option), which is used for parsing the Fermi energy for fitting
the PDOS curve to the right energy. The other files are the pDOS files
("-s" option), that can be given with shell syntax, i.e.
pdos_atm*Fe*wfc*d* for summing all the d orbitals of Fe.
It can also handle k solved dos files.

One of the most useful features, compared to the sumpdos.x, is the
fact that it also builds the picture directly, so it can be directly
visualized and exported for inclusion in a document.
It uses mathplotlib for plotting, but if no mathplotlib is found in
the $PYTHONPATH, it tries to use gnuplot, if no gnuplot available,
dumps the output data to a file.
In the that no X11 forwarding is available (i.e. ssh to the cluster),
it shows a rough graph in the terminal, so we get an idea of the shape
of the results.

Example of usage:
cd ....../espresso-5.0/PP/examples/example02/results/
../../../src/sum_states.py -o ni.dos.out -s
ni.pdos_atm#1\(Ni\)_wfc#2\(d\) -t "Example PP/02" -xr -6 2

  Best regards

   Julen

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Dr. Julen Larrucea                   larrucea at hmi.uni-bremen.de
Hybrid Materials Interfaces      Phone   : +49 421 218 64582
Production Engineering                TAB-Building, Room 3.35
University of Bremen      Am Fallturm 1, 28359 Bremen, DE
http://www.hmi.uni-bremen.de/                    http://iki.fi/julen
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