Rigorous results in electronic structure calculations
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:
dataComputed error bounds for 47 ESC and 8 RDM test cases.
logLog files of the computations.
srcAuxiliary MATLAB/GNU Octave code.
tablesExported tables for the publication.
STEPx.mFour 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.mAdapt 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.mThis 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
STEP3_run.mThis 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
STEP4_export_tables.mThis function exports the published tables. Those can be found in the