excitations
By Pierre Beaujean (pierre.beaujean@unamur.be).
Version 0.1 (Development).
Synopsis
excitations -
Extract the excited states information
usage: excitations [-h] [-v] [-l LIMIT] [-L LIMIT_CSFS] [-E {au,eV,nm,cm-1}]
[infile]
Positional arguments:
- infile
source of the derivatives
Optional arguments:
- -h, --help
show this help message and exit
- -v, --version
show program’s version number and exit
- -l, --limit
Only print excitation above a given limit
- -L, --limit-CSFs
Only print CSF above a limit
- -E, --unit
Unit for the energy
More information
You can
Change the unit of the energy
Limit the number of state that appears