Rigorous results in electronic structure calculations

<p>The provided dataset contains rigorous error bounds for the <a href="http://mf.c.titech.ac.jp/mituhiro/software.html">ESC</a>&nbsp;and <a href="http://nakatamaho.riken.jp/rdmsdp/sdp_rdm.html">RDM</a>&nbsp;libraries computed before <strong>2016-11-17</strong>.</p> <p>The data is used in the publication &quot;Rigorous results in electronic structure calculations&quot; by Denis Chaykin, Christian Jansson, Frerich Keil, Marko Lange, Kai Torben Ohlhus, and Siegfried M. Rump (<a href="http://www.optimization-online.org/DB_HTML/2016/11/5730.html">http://www.optimization-online.org/DB_HTML/2016/11/5730.html</a>).</p> <p>This ZIP-archive is organized as follows:</p> <ul> <li><code>data</code> Computed error bounds for 47 ESC and 8 RDM test cases.</li> <li><code>log</code> Log files of the computations.</li> <li><code>src</code> Auxiliary MATLAB/GNU Octave code.</li> <li><code>tables</code> Exported tables for the publication.</li> <li><code>STEPx.m</code> Four MATLAB/GNU Octave functions to reproduce the data.</li> </ul> <p>In general all scripts are executed and the results attached. The scripts are only provided for the purpose of reproducing the given data.</p> <ul> <li><code>STEP1_setup.m</code> Adapt all paths to your local setup and run this function. In particular, the paths of <a href="http://www.ti3.tu-harburg.de/rump/intlab/">INTLAB</a>, <a href="https://github.com/sqlp/sdpt3">SDPT3</a>, and <a href="https://github.com/vsdp/vsdp-2012">VSDP-2012</a> and the data paths of&nbsp;<a href="https://github.com/vsdp/ESC">https://github.com/vsdp/ESC</a> and&nbsp;<a href="https://github.com/vsdp/RDM">https://github.com/vsdp/RDM</a> must be set. &nbsp;This function <strong>must</strong>&nbsp;be run before any other of the following functions!</li> <li><code>STEP2_prepare_data.m</code> This function extracts the original test data and stores it in VSDP-2012 format inside a MAT-file. Those MAT-files can be found in the <code>data</code> subdirectory.</li> <li><code>STEP3_run.m</code> This function actually performs all VSDP computations again. Thus it may take <strong>a few days</strong>&nbsp;to complete. Only consider to run this function for reproducing data. &nbsp;It is strongly recommended to adapt the code for relevant parts or test cases only. &nbsp;Logs are written to the <code>log</code> subdirectory.</li> <li><code>STEP4_export_tables.m</code> This function exports the published tables.&nbsp;Those can be found in the <code>tables</code> subdirectory.</li> </ul>