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QMCPACK, framework for Quantum Monte Carlo simulations, implements advanced QMC algorithms.

Send any question or inquiry to qmcpack@googlegroups.com

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Download using svn 

Developers can check out a working copy via https:

svn co https://qmcpack.googlecode.com/svn/trunk/ qmcpack --username

Non-members may check out a read-only working copy anonymously via http:

svn co http://qmcpack.googlecode.com/svn/trunk/ qmcpack

Getting started explains how to get the source, build and run QMCPACK.

Related sites

URL What for
http://qmcpack.cmscc.org Public wiki, documentation, help 
http://code.google.com/p/qmcpack/ Code repository
http://groups.google.com/group/qmcpack User forum (mailing list)
http://code.google.com/p/qmctools/ Collection of tools for QMC, including quantum espresso fork
http://qmctools.googlecode.com/svn/dft/espresso-4.2 QE 4.2 fork, PP/pw2qmcpack.f90
http://qmctools.googlecode.com/svn/trunk/wfconvert wfconvert/ppconvert fork, include common library

About QMCPACK

The code development is led by J. Kim and the main contributors are the past and current members of the electron structure group of Profs. Martin and Ceperley at University of Illinois at Urbana-Champaign. Recently, the developers and users of QMCPACK have formed ab initio network (QMC Glue)  to facilitate development of new QMC theories and capabilities and to share QMC data with the broad electronic structure community. QMC Glue is funded by DOE-BES Predictive Theory and Modeling  program under the materials Genome initiatives.

We have recently ported most commonly used functionality of QMCPACK to run on GPUs using the NVIDIA CUDA platform. It supports bspline single-particle orbitals using einspline library. LCAO or HEG orbitals cannot use this port.

To add content to this site

This site  is to discuss topics related to the development of qmcpack and other related projects: design issues, requirements for the developers, subversion update. The owners and collaborators can sign in (at the bottom) with your gmail account and edit the site. For any significant updates of the code, add news items for the developers.

How to contribute to QMCPACK

Development

You can get involved with the development by contacting any of the owners of this project. Substantial experience in C++ and parallel programming (MPI/OpenMP) and knowledge in the electronic structure and quantum Monte Carlo methods are required.

In many cases, QMC simulations start with the electronic structure calculations using DFT, HF and other many-body methods. A few tools have been developed but any tools that can make QMCPACK useful and usable are always welcome. The input/output uses XML and HDF5 and we will provide the schemas to assist the developers of other electronic structure codes and tools.

Applications

Anyone can download QMCPACK and use it for their research. We ask the users to cite our work by including

Acknowledgements

The development of QMCPACK  has been funded by

  • QMC network supported through the Materials Genome initiatives (DOE-BES PTM)
  • Materials Computational Center, supported by the U.S. National Science Foundation  (NSF)
  • QMC Endstation, supported by the U.S. Department of Energy (DOE)
  • PetaApps, supported by the U. S. National Science Foundation
We also acknowledge the OLCF and ALCF for help and support in accessing their resources, as part of a DOE INCITE allocation grant supported by US Department of Energy and  NCSA, TACC and NICS for providing resources as a part of NSF TeraGrid allocation grant.