Rigorous results in electronic structure calculations

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