A simple method to automate DBA process.
Functionality:
- find hole positions with HOMO cube file
- generate input file, which is define excition wfn calculation input file
- automate bader analysis over exciton wfn result and collect CT percentage
Requirements:
- bader bin path
- HOMO charge path
- BerkeleyGW bin and exciton wfn path
Some external resources:
- cube file explanation: http://paulbourke.net/dataformats/cube/
- Bader implementation we used: http://theory.cm.utexas.edu/henkelman/code/bader/
DO NOT FORGET:
- cube file has Bohr and Angstrom units, FHI-aims use Bohr (at least for my output file), remember to convert it to Angstrom