Python module to analyze electron-phonon related quantities from ABINIT.
Simply issue
>$ python setup.py install
This should install the module somewhere in your $PYTHONPATH and the script "ElectronPhononCoupling/scripts/pp-temperature" in your $PATH
requires
- numpy >= 1.8.1
- mpi4py >= 2.0.0
- netCDF4 >= 1.2.1
Interactive usage:
>$ electron-phonon-coupling
or in parallel, e.g.:
>$ mpirun -n 4 electron-phonon-coupling
As a python module:
from ElectronPhononCoupling import compute_epc
...
You can run a python script that calls the function 'compute_epc' in serial or in parallel with e.g.:
mpirun -n 4 python my_script.py
See the examples in ElectronPhononCoupling/data/inputs_for_tests/ for how to use this module. The generation of the data with Abinit is explained in the input file located in ElectronPhononCoupling/data/data_LiF/.