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

You can install the latest version of elphmod from PyPI:

python3 -m pip install elphmod

Or from the conda-forge channel on Anaconda Cloud:

conda install conda-forge::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

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

Please also have a look at the examples directory.

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

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