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 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
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
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