semvec/pypi-packages huggingface dataset:
elipy 0.1.8
Post-processing tool for Abinit >= 9.8.1 aiming to calculate energy-resolved Eliashberg function
License: MIT
Requires Python: >=3.10,<4.0

# 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](https://github.com/GkAntonius/ElectronPhononCoupling) and [Abipy](https://github.com/abinit/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](https://python-poetry.org) 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](https://github.com/Radioteddy)

## 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](https://github.com/GkAntonius/ElectronPhononCoupling)
* [Abipy](https://github.com/abinit/abipy)