Welcome to ePSproc

A post-processing suite for ePolyScat calculations, and general tool for photoionzation calculations.

Intro:

• ePSproc Readme
  • Getting Started
  • Installation (Python)
  • Python
  • Matlab (legacy code)
  • Resources
  • ePolyScat
  • Future aims
  • Citation
  • Acknowledgements
• ePSproc base and multijob class intro
  • Setup
  • ePSbase class
  • Additions
  • Versions

Installation:

• Extended installation notes
  • General notes
  • From PyPi (releases)
  • From source + local pip install
  • Docker
• ePSproc + JupyterLab builds with Docker
  • Quick build container only
  • Other options
  • Notes
  • TODO

Class demos:

• ePSdata interface demo
  • Setup
  • Select a dataset for download
  • Download record
  • Unzipping items
  • Working with the ePS output data
  • More information
  • Version info
• ePSproc wavefunction plotting tests & demo
  • Setup
  • wfPlotter class
  • Versions
• ePSproc wavefunction plotting tests & demo: CH3I with animation
  • Setup
  • wfPlotter class
  • Select & read files
  • Plot
  • Subplots
  • Animation
  • Plot options
  • Versions

Function demos:

• ePSproc demo
  • Basic IO
  • Basic plotting from Xarray
  • Calculate MFPADs
• ePSproc \(\beta_{L,M}\) calculations demo
  • Basic IO
  • Formalism
  • \(N_2\) mutli-E
  • \(NO_2\) (x,y,z) polarizations
• ePSproc X-section demo
  • Basic IO
  • Basic plotting from Xarray
  • Version info
• Matrix element LM plotting routines demo
  • Basic IO
  • Basic plotting
  • Plotting maps with lmPlot
  • Further analysis examples
  • For \(\beta_{L,M}\)
  • Version info

Datastructures & IO:

• Data stuctures - basic overview and demo
  • Load data
  • Xarray for ND data handling
  • Data models & types
  • Basic data IO (Xarray data file read/write)
  • Versions
• Data structures - IO demo
  • Load libraries
  • Loading ePolyScat data
  • Xarray methods
  • Numpy and Pandas
  • Dictionary methods
  • Pickle
  • Versions

Matlab:

• ePSproc Matlab demo
  • Setup
  • Plot cross-sections and betas
  • MFPADs
  • MF \(\beta_{LM}\)

Tutorials:

• ePolyScat basics tutorial
  • Overview & resources
  • ePolyScat basic example calculation: N2 \(3\sigma_g^{-1}\) photoionization
  • ePolyScat: preparing an input file
  • ePolyScat: advanced usage
• ePolyScat advanced usage tutorial
  • Overview & resources
  • ePS advanced usage
  • ePSproc basic usage
  • Working with dipole matrix elements
• Geometric methods summary
  • Formalism
  • Numerical implementation
  • Additional background & development materials

Advanced/Special Topics:

• Working with spherical harmonics
  • Expansions in (complex) spherical harmonics
  • Expansions in Legendre polynomials
  • Expansions in symmetrized harmonics
  • Numerical implementation
  • Conversions
  • Versions
• Working with real spherical harmonics
  • Definitions
  • Numerical implementation
  • Imports
  • Computing spherical harmonics on a grid
  • Setting coefficients
  • Converting coefficients real to complex form
  • Versions
• Degenerate states tutorial and demo
  • Background - degenerate orbitals in ePolyScat (ePS)
  • tl;dr summary
  • Setup
  • Example case - \(N_2\) orb6 (\(\Pi_{u}\))
  • MFPADs
  • MF \(\beta_{LM}\)
  • AF \(\beta_{LM}\)
  • Versions

Test Notebooks:

• ePSproc function defn tests
  • Wigner D
  • Wigner 3j
  • Basic test
  • Timings
• Frame definitions & rotations tests
  • Load functions
  • Polarization geometries
  • Test frame defns + rotations
  • Test with ADM distribution
  • Test with \(\beta_{LM}\)
• Low-level function tests & benchmarks
  • Setup
  • 3j function parallelization
• ePSproc - basic plotting development, XC version
  • Setup
  • Load test data
  • Xarray plotting
  • ep.lmPlot
  • Holoviews
  • Try hvplot
  • Versions
• hvPlotters function tests
  • Setup
  • Load test data
  • hv XCplot demo
  • BLMplot() with HV backend
  • curvePlot() for general Holoviews plotting
  • General Holoviews methods
  • Versions

Method Development:

• Method development for geometric functions
  • Setup
  • Exploring Wigner 3js
  • \(E_{P,R}\) tensor
  • \(B_{L,M}\) term
  • \(\Lambda\) Term
  • \(\beta_{L,M}^{MF}\) rewrite
• Method development for geometric functions pt 2: \(\beta\) parameters with geometric functions.
  • \(\beta_{L,M}^{MF}\) rewrite
  • Setup
  • Numerics
  • Verification - test vs. existing calcs
  • Version info
• Method development for geometric functions pt 3: \(\beta\) aligned-frame (AF) parameters with geometric functions.
  • \(\beta_{L,M}^{AF}\) rewrite
  • Setup
  • Alignment terms
  • Lambda term redux
  • Build full calculation from functions
  • Testing…
  • Test compared to experimental N2 AF results…
  • Experimental results
  • Version info
• ePSproc LF/AF function verification & tests
  • Formalism
  • Set up
  • Test N2 case
  • Test vs. AF code
  • Version info
• cclib + chemlab for orbital functions
  • Imports
  • Submodule testing
• Density Matrices notes + demo (ePSproc + PEMtk dev.)
• Density Matrices
  • Setup
  • Density matrix functions - demo with photoionization matrix elements
  • Density matrices from other data types
  • Density matrix from geometric tensors
  • Versions

Function ref:

• epsproc package
  • Subpackages
    • epsproc.calc package
      • Submodules
      • Module contents
    • epsproc.classes package
      • Submodules
      • Module contents
    • epsproc.efield package
      • Submodules
      • Module contents
    • epsproc.geomFunc package
      • Submodules
      • Module contents
    • epsproc.ioBackends package
      • Submodules
      • Module contents
    • epsproc.plot package
      • Submodules
      • Module contents
    • epsproc.sphFuncs package
      • Submodules
      • Module contents
    • epsproc.util package
      • Submodules
      • Module contents
    • epsproc.vol package
      • Submodules
      • Module contents
  • Submodules
    • epsproc.AFBLM module
      • ePSproc AFBLM functions
      • Formalism
      • AFBLMCalcLoop()
      • Wigner3jCached()
      • Wigner_D_element_Cached()
      • afblm()
      • blmXarray()
    • epsproc.IO module
    • epsproc.MFBLM module
    • epsproc.MFPAD module
    • epsproc.basicPlotters module
      • Arrow3D
      • BLMplot()
      • lmPlot()
      • molPlot()
      • symListGen()
    • epsproc.sphCalc module
      • TKQarrayRot()
      • TKQarrayRotX()
      • setADMs()
      • setBLMs()
      • setPolGeoms()
      • sphCalc()
      • wDcalc()
    • epsproc.sphPlot module
      • createAxesPL()
      • plotTypeSelector()
      • sphFromBLMPlot()
      • sphPlotHV()
      • sphPlotMPL()
      • sphPlotPL()
      • sphSumPlotX()
      • sphToCart()
  • Module contents

Indices and tables

• Index

• Module Index

• Search Page