Post-processing tool for Abinit >= 9.8.1 aiming to calculate energy-resolved Eliashberg function
Project description
Elipy
Post-processing tool for ABINIT >= 9.8.1 aiming for calculation of energy-resolved Eliashberg function
Description
Since version 9.8.1 ABINIT provides easy-to-use methods within EPH package for the calculation of electron-phonon matrix elements on rectangular k- and q-point grids (optdriver 7, eph_task 11). The present package is a tool for calculation of electron-energy-resolved Eliashberg function on arbitrary electron and phonon grids.
$$ \alpha^2 F(\epsilon,\epsilon',\omega)=\frac{1}{N_\mathbf{k}N_\mathbf{q}}\sum_{\mathbf{k}\mathbf{q}mn\nu}\left|g_{mn\nu}(\mathbf{k},\mathbf{q})\right|^2\delta(\epsilon_{\mathbf{k}n}-\epsilon)\delta(\epsilon_{\mathbf{k+q}m}-\epsilon')\delta(\omega_{\mathbf{q}\nu}-\omega) $$
The above-written definition does not include electron density of states at Fermi level. One needs to divide $\alpha^2 F$ over $N_F$ to get physically meaningful results.
Project uses mpi4py for many-core parallelization and Numba for acceleration of procedures dealing with iteration over numpy arrays.
Elipy is insipired by ElectronPhononCoupling and Abipy projects, and uses some of their utility functions. Apologies for code copy-pasting, it allows to keep dependency list as short as possible.
Limitations
- only Gaussian smearing summation for delta functions
- no account for spin of electron states
Getting Started
Dependencies
- Numpy
- Scipy
- netCDF4
- Numba
- mpi4py
The actual versions of required packages are stored in pyproject.toml file.
Installation
pip install elipy
ALternatively, one can build code with Poetry package manager:
git clone https://github.com/Radioteddy/elipy.git
cd elipy
poetry install
Executing program
- Use mpirun, mpiexec, srun,... for program execution
mpiexec -n X python filename.py > out 2> err
Authors
Version History
- 0.1.8
- collective communication for matrix elements replaced by p2p one
- 0.1.7
- electron and phonon eigenvalues are taken from GSTORE
- 0.1.6
- minor bugfixes and improvements
- 0.1.5
- Working Release
- 0.1.0
- Initial Release
Acknowledgments
Project details
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