Current density calculations with gpaw

WORK IN PROGRESS!!

Current density is calculated using hydrogen electrodes.

Clone the repository

git clone https://github.com/89AJ/current_density.git

Test that it works!

cd current_density/src/

python dump_ham.py

python calc_local.py

jmol c8/current.spt

Run your own calculations

goto data folder and create a new folders to your molecule

./make_dirs.sh <folder name>

Move your xyz file in there.

mv path/to/your/<name>.xyz path/to/current_density/data/<folder name>/ 

go to src

cd current_density/src/

dump hamilitonian and basis

python dump_ham.py --path path/to/current_density/data/<folder name>/ --basis sz (dzp/tzdp/..)

Run current density calculation

python calc_local.py  --path path/to/current_density/data/<folder name>/ --xyzname your.xyz

view using jmol

jmol c8/current.spt

Requirements:

On Mac (& Linux?):

Install conda from website

pip install ase

pip install gpaw

On Windows:

Good luck!