elipy 0.1.8

Post-processing tool for Abinit >= 9.8.1 aiming to calculate energy-resolved Eliashberg function

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

Fedor Akhmetov

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

• ElectronPhononCoupling
• Abipy