An Auger tool based on the one-center approximatio to be used with OpenMolcas
Project description
This is the readme file for auger-OCA
Contact person: Bruno Tenorio b.nunes.bruno@gmail.com
Use
pip install auger-oca
to install the auger-oca packages.
OCA
stands for One-Center Approximation. It is a simple way to get Auger intensities bypassing the
calculation of continuum wave function.
Auger-OCA is a collection of python scripts (programs) to post-process a collection
of 2-el reduced transition density matrices (also called Auger densities) generated
by the RASSI
module of OpenMolcas. It also requires the $Project.rassi.h5
file in the background.
The keyword TDYS
must be used together with DYSON
in your RASSI
input calculation (see example below
for C 1s edge).
&RASSI
Nrof JobIphs = 5 all
CIprint
Ejob
TDYS
1
C 1s
Dyson
Check auger_examples/
folder for complete examples.
It simply runs as:
for RAES (resonant Auger):
python3 $MOLCAS/Tools/AugerOca/auger_main.py -d $WorkDir --raes --spec &
If non-resonant Auger (AES) of singlet final states:
python3 $MOLCAS/Tools/AugerOca/auger_main.py -d $WorkDir --aes --s --spec &
If non-resonant Auger (AES) of triplet final states:
python3 $MOLCAS/Tools/AugerOca/auger_main.py -d $WorkDir --aes --t --spec &
++ See also
python3 $MOLCAS/Tools/AugerOca/auger_main.py -h
for more info and usage.
+Important:
auger_main.py
reads a file$project.rassi.h5
in the background. You must executeauger_main.py
from any directory where you have your$project.rassi.h5
file (either$CurrDir
or$WorkDir
work).auger_main.py
will create a directoryauger_outputs/
containing a collection of[Auger_OCA.r2TM_XXX_YYY_ZZZ.out,...]
files. The binding energy and Auger intensities (plus other info) are writen on each of these files.--spec
is optional. One can also use a bash script (oca.spectrum.sh
onauger_test
folder) to collect the Auger {energy,intensity} from those[Auger_OCA.r2TM_XXX_YYY_ZZZ.out,...]
files -> in a filespectrum.out
.- Again, don't forget to install the Auger OCA packages with
pip install auger-oca
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