PDielec

This is the documentation for the PDielec package. The package takes output from DFT calculations and calculates a material’s infrared and terahertz response. For single crystals (thin films or slabs), a generalized transfer matrix or a scattering matrix method is used. For powdered material in a support matrix, an effective medium theory is used which can take into account the effect of shape and particle size.

Software

• Introduction
• Installation
  • Conda
  • PyPi
  • GitHub - Linux
  • GitHub - Windows
  • GitHub - PDielec directory structure
  • Examples
• PDGui
  • Main Tab
  • Settings Tab
  • Scenario Tabs
  • Plotting Tab
  • Analysis Tab
  • 3D Viewer Tab
  • Fitter Tab
  • Parallelisation and threads
  • Performance
• Other Software Components
  • PReader
  • Vibanalysis
  • pdmake
  • MM/QM Interfaces
  • Experimental File Format
  • The Format of the Materials’ Database
  • The Format of the Output Spreadsheet

Theory

• Theory for Light Scattering from Powders
  • Molecular approach to absorption intensity
  • Solid state approach to absorption intensity
  • Effect of particle shape on infrared absorption
  • Particle size effects
  • Mie Theory of Light Scattering
  • Calculation of ATR Extinction Spectra
  • Scattering Effects due to Air Inclusions
  • Removing Baseline Artefacts from Experiment
• Theory for Single Crystal Optics
  • The Transfer Matrix
  • The Scattering Matrix
  • Incoherence
  • Comparison of computational approaches
  • Crystal & Laboratory Coordinate Frames
• Phonon Analysis
  • Molecular Systems
  • Periodic Systems
  • Implementation
  • Isoleucine
  • BaTiO₃

Applications

• Applications of Effective Medium Theory
  • MgO using CASTEP
  • ZnO using VASP
  • Calcite using GULP
  • Fluorapatite using VASP
  • L-aspartic Acid using CASTEP
  • MgO Example using Mie Scattering
  • ZnO Example using Mie Scattering
  • Fitting the ATR Spectrum of Na₂(SO₄)₂
• Single Crystal Applications
  • Single Crystal Study of Thickness Effects in MgO
  • Single Crystal Study of Forsterite
  • Single Crystal Study of L-Alanine
  • AlN on Silicon and Silicon Carbide
  • Sapphire Orientation Dependence of Polarized Infrared Light
• Phonopy Examples
  • α-Al₂O₃
  • Primitive Cell Phonopy
  • Comparison of results

API

• API Reference
  • PDielec
    • Submodules
    • Attributes
    • Package Contents
• PDielec.pdgui
  • Notes
  • Attributes
  • Functions
  • Module Contents
    • main()
    • version
• PDielec.preader
  • Attributes
  • Functions
  • Module Contents
    • main()
    • print_help()
    • read_a_file()
    • set_affinity_on_worker()
    • version
• PDielec.pdmake
  • Command line options
  • Attributes
  • Functions
  • Module Contents
    • changePadding()
    • checkLocalExecutables()
    • compareFiles()
    • compareNmaFiles()
    • findRootDirectory()
    • install()
    • main()
    • mychdir()
    • readNmaFile()
    • readPdMakefile()
    • redirect()
    • runClean()
    • runP2CifTest()
    • runPDGuiTest()
    • runPdMakefile()
    • runPreaderTest()
    • runPyPi()
    • runTests()
    • runVibAnalysis()
    • testForRootDirectory()
    • usage()
    • benchmarks
    • debug
    • print
    • settings
    • test_p2cif
    • test_pdgui
    • test_preader
    • test_singlecrystal
    • test_vibanalysis
    • useLocal
    • viewing

References

• References

Search

• Search Page