Research Data supporting "Exciting determinants in Quantum Monte Carlo: Loading the dice with fast, low memory weights"
Repository URI
Repository DOI
Change log
Authors
Neufeld, VA
Thom, Alex JW
Description
Data and scripts to generate figures, etc., in publication.
See
- histograms_toc_figs_1_2 for the TOC graphics and figures 1 and 2.
- ccpVDZ_figs_3_4_5 for figures 3-5.
- fcidumps for the integral files (fcidumps) used for the HANDE calculations.
- python_modules_excitgen for some of the helper python scripts.
Version
Software / Usage instructions
External code/data possibly needed in addition to this provided data/scipts:
- Download HANDE QMC (https://github.com/hande-qmc/hande, 10.5281/zenodo.1158670) if you want to reproduce QMC results.
- Download SPAWN* logging files from doi: 10.5281/zenodo.3497426 for the histograms if desired.
- Various python packages are needed as well, including pyscf (https://github.com/pyscf/pyscf).
Keywords
Monte Carlo, Electronic Structure, Coupled Cluster, Full Configuration Interaction
Publisher
Sponsorship
EPSRC (1502865)
Royal Society (uf110161)
Royal Society (UF160398)
Royal Society (uf110161)
Royal Society (UF160398)
Cambridge Philosophical Society.
This work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk) and the UK Research Data Facility (http://www.archer.ac.uk/documentation/rdf-guide), grant e507.