This is a collection of Python modules to handle electron-phonon models:
el- tight-binding models from Wannier90
ph- mass-spring models from Quantum ESPRESSO
elph- electron-phonon coupling from EPW
elel- Coulomb interaction from VASP
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
eliashberg- parameters for McMillan’s formula
plot- BZ plots, color models, and fatbands
misc- 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 elphmod
Alternatively, to install the latest development version:
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
Please note that scripts are still copied rather than linked. To circumvent
this, you can alternatively install elphmod by prepending the absolute paths to
elphmod/bin to the environment variables
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
- el: tight-binding models from Wannier90
- ph: mass-spring models from Quantum ESPRESSO
- elph: electron-phonon coupling from EPW
- elel: Coulomb interaction from VASP
- 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
- eliashberg: parameters for McMillan’s formula
- plot: BZ plots, color models, and fatbands
- misc: status bars etc.