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 Wannier90ph- mass-spring models from Quantum ESPRESSOelph- electron-phonon coupling from EPWelel- Coulomb interaction from RESPACKMPI- work distribution and shared memorybravais- lattices, symmetries, and interpolationdispersion- diagonalization on paths and meshesdos- 2D tetrahedron methodsdiagrams- susceptibilities, self-energies, etc.occupations- step and delta smearing functionsmd- charge-density-wave dynamics using i-PIeliashberg- parameters for McMillan's formulaplot- 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