Skip to main content

Python modules for electron-phonon models

Project description

Python modules for electron-phonon models

elphmod is a collection of Python modules to handle coupled tight-binding and mass-spring models derived from first principles. It provides interfaces with popular simulation software such as Quantum ESPRESSO, Wannier90, EPW, RESPACK, and i-PI. It helps calculate dispersions, spectra, and response functions and can be used to build and study distorted structures on supercells.

  • el - tight-binding models from Wannier90
  • ph - mass-spring models from Quantum ESPRESSO
  • elph - electron-phonon coupling from EPW
  • elel - Coulomb interaction from RESPACK
  • MPI - work distribution and shared memory
  • bravais - lattices, symmetries, and interpolation
  • dispersion - diagonalization on paths and meshes
  • dos - 2D tetrahedron methods
  • diagrams - susceptibilities, self-energies, etc.
  • occupations - step and delta smearing functions
  • md - charge-density-wave dynamics using i-PI
  • eliashberg - parameters for McMillan's formula
  • plot - BZ plots, fatbands, etc.
  • misc - constants, status bars, parsing, etc.
  • models - nearest-neighbor models for testing

Installation

To install the latest version of elphmod:

python3 -m pip install elphmod

elphmod can optionally be run in parallel via MPI (with shared-memory support). Using APT and pip, you can install the corresponding dependencies as follows:

sudo apt install libopenmpi-dev
python3 -m pip install mpi4py --no-binary=mpi4py

You can also download the complete repository, perform an editable installation, and install the requirements of examples and documentation:

git clone https://github.com/janberges/elphmod
python3 -m pip install -e elphmod
python3 -m pip install -r elphmod/examples/requirements.txt
python3 -m pip install -r elphmod/doc/requirements.txt

Documentation

The documentation can be found at https://janberges.github.io/elphmod.

Please also have a look at the examples directory.

Reference

elphmod is stored on Zenodo: https://doi.org/10.5281/zenodo.5919991.

Licence

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If not, see https://www.gnu.org/licenses/.

Copyright (C) 2017-2024 elphmod Developers

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

elphmod-0.25.tar.gz (123.7 kB view hashes)

Uploaded Source

Built Distribution

elphmod-0.25-py3-none-any.whl (135.4 kB view hashes)

Uploaded Python 3

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page