PDielec

This is the documentation for the PDielec package. The package takes output from DFT calculations and calculates a material’s infrared, terahertz and Raman 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
  • Requirements and installation choices
  • Conda
  • PyPI
  • Installing from GitHub
  • Package dependencies
  • GitHub - PDielec directory structure
  • Examples
• Version 10 migration
  • Python scripts
  • Crystal Raman geometry
  • Spreadsheets and regression references
• PDGui
  • Starting PDGui
  • Main Tab
  • Settings Tab
  • Scenario Tabs
  • Plotting Tab
  • Analysis Tab
  • 3D Viewer Tab
  • Fitter Tab
  • Raman Polar Window
  • Azimuthal Sweep Window
  • Saving Settings and Scripting
  • Performance
  • Additional settings references
• Other Software Components
  • preader
  • aims-pdielec-born
  • phonopy-pdielec-born
  • vibanalysis
  • pdmake
  • MM/QM Interfaces
  • Experimental File Format
  • Finite-Difference and Finite-Field JSON Format
  • The Format of the Materials’ Database
  • The Format of the Output Spreadsheet

Theory

• Theory for Infrared Absorption in 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 Infrared Optics
  • The Transfer Matrix
  • The Scattering Matrix
  • Incoherence
  • Comparison of computational approaches
  • Crystal & Laboratory Coordinate Frames
• Theory for Powder Raman
  • Raman Tensor
  • Local Field Correction
  • Particle Frequencies
  • Orientation Averaging
• Theory for Crystal Layer Raman
  • Geometry
  • Layer Raman Amplitude
  • Optical Fields
  • Raman Tensor Orientation
  • Combining Layers and Modes
  • Layer Phonon Frequencies
  • Electro-Optic Correction to the Raman Tensor
• 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
• GaN: from powder Raman spectra to crystal modal pairs
  • Preparing the calculation
  • 1. Powder Raman: separate orientation averaging from particle effects
  • 2. Crystal Raman: near-forward scattering and modal pairs
  • 3. Irmer et al.: an aperture scan and a finite-q comparison
  • 4. What does an incoherent final state mean?
  • Reproducing the note and preparing documentation
  • References

API

• API Reference
  • PDielec
    • Submodules
    • Attributes
    • Package Contents
  • test_H_cif
    • Classes
    • Functions
    • Module Contents
  • test_B_layer
    • Classes
    • Functions
    • Module Contents
  • test_D_system
    • Classes
    • Functions
    • Module Contents
  • test_B_lattice
    • Classes
    • Module Contents
  • test_E_fresnel
    • Classes
    • Functions
    • Module Contents
  • test_C_smatrix
    • Classes
    • Functions
    • Module Contents
  • test_E_database
    • Attributes
    • Classes
    • Functions
    • Module Contents
  • test_E_symmetry
    • Classes
    • Functions
    • Module Contents
  • test_F_molecular
    • Classes
    • Functions
    • Module Contents
  • test_F_incoherent
    • Classes
    • Functions
    • Module Contents
  • test_C_coordinates
    • Classes
    • Module Contents
  • test_A_length_units
    • Classes
    • Module Contents
  • test_D_element_data
    • Classes
    • Module Contents
  • test_G_coordinate_io
    • Classes
    • Module Contents
  • test_D_volume_density
    • Classes
    • Module Contents
  • test_A_math_utilities
    • Attributes
    • Classes
    • Functions
    • Module Contents
  • test_D_material_classes
    • Classes
    • Module Contents
  • test_C_unit_conversions
    • Classes
    • Module Contents
  • test_B_derived_constants
    • Attributes
    • Classes
    • Module Contents
  • test_A_dielectric_constant
    • Classes
    • Module Contents
  • test_B_dielectric_tabulated
    • Classes
    • Functions
    • Module Contents
  • test_C_dielectric_lorentzian
    • Classes
    • Module Contents
  • test_A_fundamental_constants
    • Classes
    • Module Contents
• PDielec.pdgui
  • Notes
  • Attributes
  • Functions
  • Module Contents
    • main()
    • logger
    • version
• PDielec.preader
  • Attributes
  • Functions
  • Module Contents
    • main()
    • print_help()
    • read_a_file()
    • set_affinity_on_worker()
    • logger
    • version
• PDielec.pdmake
  • Command line options
  • Attributes
  • Functions
  • Module Contents
    • change_padding()
    • check_local_executables()
    • compare_files()
    • compare_nma_files()
    • find_root_directory()
    • install()
    • main()
    • mychdir()
    • read_nma_file()
    • read_pd_makefile()
    • redirect()
    • run_clean()
    • run_p2cif_test()
    • run_pd_makefile()
    • run_pdgui_test()
    • run_preader_test()
    • run_pypi()
    • run_pytest_suite()
    • run_tests()
    • run_vib_analysis()
    • test_for_root_directory()
    • usage()
    • benchmarks
    • debug
    • logger
    • print
    • settings
    • test_crystal_infrared
    • test_crystal_raman
    • test_p2cif
    • test_pdgui
    • test_powder_atr
    • test_powder_infrared
    • test_powder_raman
    • test_preader
    • test_vibanalysis
    • useLocal
    • viewing

References

• References

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