Instructions to install EQuUs

  Copyright (C) 2009-2015 Peter Rakyta, Ph.D.

  This program is free software: you can redistribute it and/or modify
  it under the terms of the GNU General Public License as published by
  the Free Software Foundation, either version 3 of the License, or
  (at your option) any later version.

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System requirements

EQuUs v4.8 is compatible with MATLAB R2011b (7.13.0.564) or higher and with Octave 4.0 or higher.

Download

Download the EQuUs v4.8 from the list of provided stable packages. Altrenatively the EQuUs v4.8 package can be downloaded by the shell command

wget http://eqt.elte.hu/EQuUs/EQuUs_v4.8beta.tar.gz

Unpack

Unpack the downloaded package into the directory "/path/to/EQuUs" the commands

mkdir /path/to/EQuUs

and

tar -xzf EQuUs_v4.8.tar.gz -C /path/to/EQuUs

to create the output directory and unpack the package respectively.

Install

Add the following lines to the "startup.m" (.octaverc) file located at the search path of MATLAB (Octave):

addpath('/path/to/EQuUs');
addpath('/path/to/EQuUs/utils');
addpath('/path/to/EQuUs/Filters');
addpath('/path/to/EQuUs/MEX');

Alternatively add the directories "/path/to/EQuUs" and "/path/to/EQuUs/utils" to the search path of MATLAB. To this end open the file pathdef.m and add the following lines:

'/path/to/EQuUs:', ...
'/path/to/EQuUs/utils:', ...
'/path/to/EQuUs/Filters:', ...
'/path/to/EQuUs/MEX:', ...

In Octave one should also download the Xerces Java XML parser libraries to the installation. Without these libraries Octave would not be able to parse the input files of EQuUs. (However, it is possible to run EQuUs even without XML input file.)

Then add the following lines to the .octaverc file located at the search path of Octave:

javaaddpath('/path/to/EQuUs/xerces/xercesImpl.jar');
javaaddpath('/path/to/EQuUs/xerces/xml-apis.jar');

To install additional components (MKL, Siesta) please refer to the individual pages.

Now the EQuUs v4.8 package is successfully installed.

The structure of EQuUs v4.8

EQuUs v4.8 is organized into interfaces. Each interface has a separated workspace consisting of related variables (e.g., the surface Greens function, the propagating and evanescent modes, the group velocities are grouped into one workspace if they belong to the same lead.). The interfaces also provide several methods to run specific calculations on the variables of the workspace. The interfaces form two levels of abstraction. The members of the 1st level (/root) are responsible for specific elementary tasks, while the interfaces of the 2nd level (/root/utils) combine the functionalities of the 1st level interfaces, and can be used as the building blocks of the studied structure.

Run the EQuUs v4.8

EQuUs v4.8 can be run by small MATLAB scripts that initialize the interfaces and combine their functionalities. Physical and other running parameters (intended not to be changed during the calculations) are read in from an xml structure. Within the EQuUs v4.8 package (see the directory "/path/to/EQuUs/Examples") there are provided several executable examples demonstrating the usage of the package. These examples are also invoked by the built-in automatic test procedure (automatic_test.m) of EQuUs v4.8.

EQuUs

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Instructions to install EQuUs