mirror of https://github.com/QMCPACK/qmcpack.git
Moved to QMCApp.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@343 e5b18d87-469d-4833-9cc0-8cdfa06e9491
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//////////////////////////////////////////////////////////////////
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// (c) Copyright 2003- by Jeongnim Kim
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//////////////////////////////////////////////////////////////////
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//////////////////////////////////////////////////////////////////
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// Jeongnim Kim
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// National Center for Supercomputing Applications &
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// Materials Computation Center
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// University of Illinois, Urbana-Champaign
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// Urbana, IL 61801
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// e-mail: jnkim@ncsa.uiuc.edu
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// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
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//
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// Supported by
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// National Center for Supercomputing Applications, UIUC
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// Materials Computation Center, UIUC
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// Department of Physics, Ohio State University
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// Ohio Supercomputer Center
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//////////////////////////////////////////////////////////////////
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// -*- C++ -*-
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#include "Message/Communicate.h"
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#include "Utilities/OhmmsInfo.h"
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#include "QMC/MO2Grid3D.h"
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/**file main.cpp
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*@brief a main function for QMC simulation.
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*Actual works are done by QMCApps and its derived classe.
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*For other simulations, one can derive a class from QMCApps, similarly to MolecuApps.
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*
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*Only requirements are the constructor and init function to initialize.
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*/
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int main(int argc, char **argv) {
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OHMMS::Controller->initialize(argc,argv);
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OhmmsInfo welcome(argc,argv,OHMMS::Controller->mycontext());
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ohmmsqmc::MO2Grid3D qmc(argc,argv);
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if(argc>1) {
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// build an XML tree from a the file;
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xmlDocPtr m_doc = xmlParseFile(argv[1]);
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if (m_doc == NULL) {
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ERRORMSG("File " << argv[1] << " is invalid")
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xmlFreeDoc(m_doc);
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return 1;
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}
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// Check the document is of the right kind
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xmlNodePtr cur = xmlDocGetRootElement(m_doc);
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if (cur == NULL) {
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ERRORMSG("Empty document");
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xmlFreeDoc(m_doc);
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return 1;
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}
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qmc.run(cur);
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} else {
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WARNMSG("No argument is given. Assume that does not need an input file")
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qmc.run(NULL);
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}
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LOGMSG("Bye")
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OHMMS::Controller->finalize();
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return 0;
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}
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/***************************************************************************
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* $RCSfile$ $Author$
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* $Revision$ $Date$
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* $Id$
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***************************************************************************/
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