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Intro:

  • ePSproc Readme
  • ePSproc base and multijob class intro

Installation:

  • Extended installation notes
  • ePSproc + JupyterLab builds with Docker

Class demos:

  • ePSdata interface demo
  • ePSproc wavefunction plotting tests & demo
  • ePSproc wavefunction plotting tests & demo: CH3I with animation

Function demos:

  • ePSproc demo
  • ePSproc \(\beta_{L,M}\) calculations demo
  • ePSproc X-section demo
  • Matrix element LM plotting routines demo

Datastructures & IO:

  • Data stuctures - basic overview and demo
  • Data structures - IO demo

Matlab:

  • ePSproc Matlab demo

Tutorials:

  • ePolyScat basics tutorial
  • ePolyScat advanced usage tutorial
  • Geometric methods summary

Advanced/Special Topics:

  • Working with spherical harmonics
  • Working with real spherical harmonics
  • Degenerate states tutorial and demo

Test Notebooks:

  • ePSproc function defn tests
  • Frame definitions & rotations tests
  • Low-level function tests & benchmarks
  • ePSproc - basic plotting development, XC version
  • hvPlotters function tests

Method Development:

  • Method development for geometric functions
  • Method development for geometric functions pt 2: \(\beta\) parameters with geometric functions.
  • Method development for geometric functions pt 3: \(\beta\) aligned-frame (AF) parameters with geometric functions.
  • ePSproc LF/AF function verification & tests
  • cclib + chemlab for orbital functions
  • Density Matrices notes + demo (ePSproc + PEMtk dev.)
  • Density Matrices

Function ref:

  • epsproc package
    • Subpackages
      • epsproc.calc package
        • Submodules
        • Module contents
      • epsproc.classes package
      • epsproc.efield package
      • epsproc.geomFunc package
      • epsproc.ioBackends package
      • epsproc.plot package
      • epsproc.sphFuncs package
      • epsproc.util package
      • epsproc.vol package
    • Submodules
    • Module contents
ePSproc
  • epsproc package
  • epsproc.calc package
  • Edit on GitHub

epsproc.calc package

Submodules

  • epsproc.calc.density module
    • densityCalc()
    • dimRestack()
    • matPlot()
  • epsproc.calc.density_v1 module
    • densityCalc()
    • dimRestack()
    • matPlot()
  • epsproc.calc.density_v2 module
    • densityCalc()
    • dimRestack()
    • matPlot()
  • epsproc.calc.phases module

Module contents

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© Copyright 2019, Paul Hockett. Revision a43acb2c.

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