auger-oca 2.0.0

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 execute auger_main.py from any directory where you have your $project.rassi.h5 file (either $CurrDir or $WorkDir work).
• auger_main.py will create a directory auger_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 on auger_test folder) to collect the Auger {energy,intensity} from those [Auger_OCA.r2TM_XXX_YYY_ZZZ.out,...] files -> in a file spectrum.out.
• Again, don't forget to install the Auger OCA packages with pip install auger-oca