6.4. xtp_tools¶
6.4.1. help¶
6.4.1.1. NAME¶
xtp_tools - Part of the VOTCA package
6.4.1.2. SYNOPSIS¶
xtp_tools [OPTIONS]
xtp_tools [–help]
6.4.1.3. DESCRIPTION¶
Runs excitation/charge transport tools
6.4.1.4. 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
-e [ --execute ] arg Name of Tool to run
-l [ --list ] Lists all available Tools
-d [ --description ] arg Short description of a Tools
-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 calculators are available:
- 6.4.1.4.1. apdft
- 6.4.1.4.2. coupling
- 6.4.1.4.3. densityanalysis
- 6.4.1.4.4. dftgwbse
- 6.4.1.4.5. diabatization
- 6.4.1.4.6. excitoncoupling
- 6.4.1.4.7. gencube
- 6.4.1.4.8. log2mps
- 6.4.1.4.9. molpol
- 6.4.1.4.10. partialcharges
- 6.4.1.4.11. spectrum
- 6.4.1.4.12. orb2fchk
- 6.4.1.4.13. orb2mol
- 6.4.1.4.14. mol2orb
- 6.4.1.4.15. gpu_benchmark