Bug#1114973: ITP: python-symfc -- Generate symmetrized force constants
Package: wnpp
Owner: Andrius Merkys <merkys@debian.org>
Severity: wishlist
* Package name : python-symfc
Version : 1.5.4
Upstream Author : symfc project
* URL : https://symfc.github.io/symfc/
* License : BSD-3-Clause
Programming Lang: Python
Description : Generate symmetrized force constants
Atomic vibrations in crystals are often conveniently described using the
phonon model. In this model, the crystal potential is expanded into a
Taylor series with respect to atomic displacements from their
equilibrium positions, and the expansion coefficients are referred to as
force constants.
Predicting phonon properties through computer simulations is becoming
increasingly popular, with the supercell approach being one of the
techniques employed for phonon calculations. In this method, force
constants are derived from datasets of atomic forces and displacements
obtained from supercell snapshots, which feature various configurations
of atomic displacements.
While force constants possess specific symmetries, those computed from
displacement-force datasets often do not adhere to these symmetries due
to factors such as numerical noise or approximations used. Symfc is a
software designed to compute force constants from displacement-force
datasets in the supercell approach, ensuring they meet the required
symmetry constraints.
python-symfc is needed to update phonopy.
Remark: This package is to be maintained with Debichem Team at
https://salsa.debian.org/debichem-team/python-symfc
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