PDielec: PDielec, minor bug fixes for version 2.0
Kendrick, John, ADBurnett · Zenodo (CERN European Organization for Nuclear Research) · 2016
The Python package PDielec calculates the infrared absorption characteristics of a crystalline material supported in a non absorbing medium by post processesing the output of solid state quantum mechanical and molecular mechanical calculations of the phonons or dielectric response of the crystalline material. The package calculates the internal electric field arising from different particle morphologies and calculates the resulting shift in absorption frequency and intensity arising from the coupling between a phonon and the internal field. The theory of the approach is accepted for publication in Journal of Computational Chemistry. The major change in this v2.0 is that the code should be compatible with Python 2 or Python 3 interpreters. The code output has been modified extensively to make it easier to read. v2.0.1 is a minor bug release. Packages supported are; Abinit, Castep, Crystal, Gulp, Quantum Espresso and VASP.