Rigorous results in electronic structure calculations

The provided dataset contains rigorous error bounds for the ESC and RDM libraries computed before 2016-11-17.

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:

  • data Computed error bounds for 47 ESC and 8 RDM test cases.
  • log Log files of the computations.
  • src Auxiliary MATLAB/GNU Octave code.
  • tables Exported tables for the publication.
  • STEPx.m 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.

  • STEP1_setup.m 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 must be run before any other of the following functions!
  • STEP2_prepare_data.m 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 data subdirectory.
  • STEP3_run.m This function actually performs all VSDP computations again. Thus it may take a few days 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 log subdirectory.
  • STEP4_export_tables.m This function exports the published tables. Those can be found in the tables subdirectory.