This is a collection of Python modules to handle electron-phonon models:
el
- tight-binding models from Wannier90ph
- mass-spring models from Quantum ESPRESSOelph
- electron-phonon coupling from EPWelel
- Coulomb interaction from VASPMPI
- 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 functionseliashberg
- parameters for McMillan's formulaplot
- BZ plots, color models, and fatbandsmisc
- status bars etc.
To install the latest version of elphmod in a virtual environment:
python3 -m venv elphmod.venv
source elphmod.venv/bin/activate
python3 -m pip install --upgrade pip setuptools wheel
python3 -m pip install git+https://github.com/janberges/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
If you plan to work on elphmod itself, we recommend to download the complete repository and install all requirements (including those of documentation and examples) and a link to the repository in your home directory:
git clone https://github.com/janberges/elphmod
python3 -m pip install --user -r elphmod/requirements.txt
python3 -m pip install --user -e elphmod
All functions are documented directly in the source files using NumPy-style docstrings. You can generate an automatic documentation in HTML format using Sphinx:
cd doc
make html
firefox html/index.html
Please also have a look at the examples:
cd examples
mpirun python3 electrons.py
mpirun python3 phonons.py
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) 2021 elphmod Developers