RTD

Intro:

ePSproc Readme
ePSproc base and multijob class intro

Installation:

Extended installation notes
ePSproc + JupyterLab builds with Docker

Class demos:

ePSproc with polarization state control
ePSdata interface demo
ePSproc wavefunction plotting tests & demo
ePSproc wavefunction plotting tests & demo: CH3I with animation
E-field polarization class demo

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:

Frame definitions
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.)
State-resolved gamma calculations (legacy)
State-resolved gamma calculations (python)

Function ref:

epsproc package

ePSproc

epsproc package
epsproc.util package
epsproc.util.env module
View page source

epsproc.util.env module

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© Copyright 2019, Paul Hockett.

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