Metadata-Version: 2.1
Name: pdielec
Version: 8.2.0
Summary: PDielec package for the calculation of THz and infrared spectra for powders and single crystals
Author-email: John Kendrick <john@kendrick.me.uk>, Andrew Burnett <A.D.Burnett@leeds.ac.uk>
Maintainer-email: John Kendrick <john@kendrick.me.uk>, Andrew Burnett <A.D.Burnett@leeds.ac.uk>
License: The MIT License (MIT)
        
        Copyright (c) 2024 John Kendrick and Andrew Burnett
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        SOFTWARE.
        
Project-URL: Homepage, https://johnkendrick.github.io/PDielec
Project-URL: Documentation, https://johnkendrick.github.io/PDielec
Project-URL: Repository, https://github.com/JohnKendrick/PDielec.git
Project-URL: Bug Tracker, https://github.com/JohnKendrick/PDielec/issues
Project-URL: Changelog, https://github.com/JohnKendrick/PDielec/blob/master/CHANGES.txt
Keywords: Infrared, Infrared Spectroscopy,THz Spectroscopy,Terahertz Spectroscopy,Bruggeman,Maxwell-Garnett,Effective Medium,Phonon,Powder,Single Crystal
Classifier: Development Status :: 5 - Production/Stable
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE.md
License-File: LICENSE.txt
Requires-Dist: setuptools
Requires-Dist: scipy
Requires-Dist: numpy
Requires-Dist: matplotlib
Requires-Dist: openpyxl
Requires-Dist: psutil
Requires-Dist: PyOpenGL
Requires-Dist: PyQt6
Requires-Dist: QtPy
Requires-Dist: PyYAML
Requires-Dist: dill
Requires-Dist: scikit_learn
Requires-Dist: spglib
Requires-Dist: termcolor
Requires-Dist: XlsxWriter
Requires-Dist: openpyxl
Requires-Dist: imageio
Requires-Dist: imageio-ffmpeg

The PDielec Package
===================
Authors: John Kendrick and Andrew Burnett

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 has been published. Any use of the package should
cite; PDielec: The calculation of infrared and terahertz absorption for
powdered crystals John Kendrick and Andrew D. Burnett Journal of
Computational Chemistry 2016, vol 27, 1491-1504 DOI: 10.1002/jcc.24344

Introduction
============

The molecular and solid state quantum mechanical calculations of
response properties such as the frequencies and intensities of infrared
(IR) and terahertz (THz) radiation absorption has become generally
available in many molecular and solid state computer programs. A common
approach is to assume the harmonic approximation and calculate the mass
weighted force constant matrix (for molecules) or the dynamical matrix
at the gamma point (for periodic solids). Diagonalisation of the matrix
gives the frequencies for absorption and the normal modes (molecules) or
phonon displacements (periodic solids). The calculation of the
absorption intensity for each mode requires the calculation of the
change in dipole moment caused by the displacement of the atoms for that
mode. For solids where there is a large separation of charge, there can
be a large coupling between a phonon mode and the internal field within
a particle resulting from its morphology. The PDielec program is written
in Python and post processes the output of solid state quantum
mechanical (QM) and molecular mechanics (MM) based codes such as VASP,
CASTEP, CRYSTAL14, Abinit, QuantumEspresso, Phonopy and GULP to predict
the infrared absorption of crystalline insulator materials whose crystal
size is small compared with the wavelength of the absorbing radiation.
The package is suited for the calculation of the complex, frequency
dependent permittivity and its associated absorption of infrared
radiation for a finely ground crystalline material dispersed in a low
loss dielectric medium such KBr or PTFE. A particular feature of the
program is its ability to take into account the constant permittivity of
the supporting medium and the particle shape through an effective medium
theory. Calculation of ATR spectra has been included in v5.0. More
details as to the theory are available here;
<https://johnkendrick.github.io/PDielec/>

Installation
============

Full documentation of the program and its installation is available
here; <https://johnkendrick.github.io/PDielec/>
