ePSproc: Post-processing suite for ePolyScat electron-molecule scattering calculations

Article details

Software metapaper, structured for the Journal of Open Research Software (JORS).

Online version (Authorea) can be found at https://www.authorea.com/users/71114/articles/122402/_show_article

Github (software repository): github.com/phockett/ePSproc

Figshare repository (manuscript & source files): DOI: 10.6084/m9.figshare.3545639

10/08/16 - This fork for review.

(1) Overview

ePSproc: Post-processing suite for ePolyScat electron-molecule scattering calculations

Paper Authors

1. Hockett, Paul (femtolab.ca)

Paper Author Roles and Affiliations

1. National Research Council of Canada, 100 Sussex Drive, Ottawa, Ontario, Canada


ePSproc provides codes for post-processing results from ePolyScat (ePS), a suite of codes for the calculation of quantum scattering problems, developed and released by Luchesse & co-workers (Gianturco 1994, Natalense 1999, R. R. Lucchese 2016). ePS is a powerful computational engine for solving scattering problems, but its inherent complexity, combined with additional post-processing requirements, ranging from simple visualizations to more complex processing involving further calculations based on ePS outputs, present a significant barrier to use for most researchers. ePSproc aims to lower this barrier by providing a range of functions for reading, processing and plotting outputs from ePS. Since ePS calculations are currently finding multiple applications in AMO physics (see below), ePSproc is expected to have significant reuse potential in the community, both as a basic tool-set for researchers beginning to use ePS, and as a more advanced post-processing suite for those already using ePS. ePSproc is currently written for Matlab/Octave, and distributed via Github: https://github.com/phockett/ePSproc.


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    Photoelectron angular distributions

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    Electron-molecule scattering

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    AMO physics

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    Quantum physics

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    Dipole matrix elements

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The ePolyScat (ePS) suite, developed and released by Lucchese & co-workers (Gianturco 1994, Natalense 1999, R. R. Lucchese 2016), provides an open source software tool to the AMO physics community for the calculation of a range of quantum scattering problems. At heart, the codes use a Schwinger variational method to solve the continuum electron wavefunction, for a given scattering potential and continuum energy. ePS is written in Fortran 90, and makes use of MPI for parallel processing. The code is modular, with an input file consisting of a range of commands to define the specific calculation(s) of interest, and typically produces a monolitic output file, consistent with the traditional style of quantum chemistry software (e.g. Gamess, Gaussian etc.). Some additional processing tools, and supplementary output file options, are available to the user. User interaction is at the command line or via text files.

ePSproc, a suite of codes for post-processing of ePS outputs, aims to provide existing, or potential, ePS users with tools for:

  • Parsing of ePS output files and extraction of segments/data of interest.

  • Visualization of ePS calculation results.

  • Additional post-processing, based on the raw matrix elements.

The workflow for ePolyScat and ePSproc is illustrated in figure \ref{fig:workflow}, and the full range of the current functionality of ePSproc is given in table \ref{tab:functions}, including some future aims. Full details of each function can be found in the source code and documentation.

ePSproc evolved from the use of ePS for a v