Calculate high temperature thermal elasticity in Python.
Pint need to be updated to the GitHub master branch for the code to work with atomic units, so it is installed from GitHub.
qha:
input: input01
settings:
# QHA INPUT FILE HERE ...
elast:
input: elast.dat
settings:
mode_gamma:
# Refer to cij.core.mode_gamma
interpolator: spline
order: 5
cij_keys: [11, 22, 33, 12, 13, 23, 44, 55, 66]
disable_phonon_contribution: False
usage: qha-cij [-h] [-V] CONF.yml
positional arguments:
CONF.yml name of the configuration file
optional arguments:
-h, --help show this help message and exit
-V, --version show program's version number and exit
The code in this repo is initially authored by Chenxing Luo.
Released under GNU GPLv3 license.