Python modules for electron-phonon models
Project description
Python modules for electron-phonon models
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.
Installation
To install the latest version of elphmod:
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 repository, perform an editable installation, and also 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.
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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