12.4. xtp_tools¶
12.4.1. help¶
12.4.1.1. NAME¶
xtp_tools - Part of the VOTCA package
12.4.1.2. SYNOPSIS¶
xtp_tools [OPTIONS]
xtp_tools [–help]
12.4.1.3. DESCRIPTION¶
Runs excitation/charge transport tools
12.4.1.4. OPTIONS¶
Allowed options:
-h [ --help ] display this help and exit
--verbose be loud and noisy
--verbose1 be very loud and noisy
-v [ --verbose2 ] be extremly loud and noisy
-o [ --options ] arg Tool user options.
-t [ --nthreads ] arg (=1) number of threads to create
-M [ --memory ] arg (=0) memory in GB for the whole process, used to
choose caches and batch sizes (shared equally by
concurrent jobs; 0: built-in defaults)
-e [ --execute ] arg Name of Tool to run
-l [ --list ] Lists all available Tools
-d [ --description ] arg Short description of a Tools
--cite arg References to cite for a Tool (the end of each
run lists those actually used)
-c [ --cmdoptions ] arg Modify options via command line by e.g. '-c
xmltag.subtag=value'. Use whitespace to separate
multiple options
-p [ --printoptions ] arg Prints xml options of a Tool
The following tools are available:
- 12.4.1.4.1. apdft
- 12.4.1.4.2. coupling
- 12.4.1.4.3. crfit
- 12.4.1.4.4. densityanalysis
- 12.4.1.4.5. dftgwbse
- 12.4.1.4.6. diabatization
- 12.4.1.4.7. excitoncoupling
- 12.4.1.4.8. gencube
- 12.4.1.4.9. latticegen
- 12.4.1.4.10. log2mps
- 12.4.1.4.11. mol2orb
- 12.4.1.4.12. molpol
- 12.4.1.4.13. networkfit
- 12.4.1.4.14. networkgen
- 12.4.1.4.15. orb2fchk
- 12.4.1.4.16. orb2mol
- 12.4.1.4.17. partialcharges
- 12.4.1.4.18. podcoupling
- 12.4.1.4.19. spectrum