mirror of https://github.com/QMCPACK/qmcpack.git
Moved to QMCDrivers.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@342 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeongnim Kim
parent
b0c81c3f4a
commit
de94bc69e5
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@ -1,233 +0,0 @@
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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 "QMC/VMCMoveAll.h"
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#include "Utilities/OhmmsInfo.h"
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#include "Particle/MCWalkerConfiguration.h"
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#include "Particle/DistanceTable.h"
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#include "Particle/HDFWalkerIO.h"
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#include "ParticleBase/ParticleUtility.h"
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#include "ParticleBase/RandomSeqGenerator.h"
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#include "Message/Communicate.h"
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#include "Utilities/Clock.h"
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namespace ohmmsqmc {
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/// Constructor.
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VMCMoveAll::VMCMoveAll(MCWalkerConfiguration& w,
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TrialWaveFunction& psi,
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QMCHamiltonian& h,
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xmlNodePtr q):
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QMCDriver(w,psi,h,q) {
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RootName = "vmc";
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QMCType ="vmc";
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}
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/** Run the VMCMoveAll algorithm.
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* \param nblocks number of blocks
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* \param nsteps number of steps
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* \param tau the timestep
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*
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* Advance the walkers nblocks*nsteps timesteps.
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* For each timestep:
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* <ul>
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* <li> Move all the particles of a walker.
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* <li> Calculate the properties for the new walker configuration.
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* <li> Accept/reject the new configuration.
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* <li> Accumulate the estimators.
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* </ul>
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* For each block:
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* <ul>
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* <li> Flush the estimators and print to file.
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* <li> (Optional) Print the ensemble of walker configurations.
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* </ul>
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*
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* Default mode: Print the ensemble of walker configurations
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* at the end of the run.
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*/
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bool VMCMoveAll::run() {
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DistanceTable::create(W.getActiveWalkers());
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Psi.resizeByWalkers(W.getActiveWalkers());
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if(put(qmc_node)){
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H.setTau(0.0);
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//set the data members to start a new run
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getReady();
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//probably unnecessary
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MCWalkerConfiguration::iterator it = W.begin();
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MCWalkerConfiguration::iterator it_end = W.end();
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while(it != it_end) {
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(*it)->Properties(WEIGHT) = 1.0;
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++it;
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}
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deltaR.resize(W.getTotalNum());
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drift.resize(W.getTotalNum());
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Estimators.reset();
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//create an output engine
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HDFWalkerOutput WO(RootName);
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IndexType block = 0;
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Pooma::Clock timer;
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double wh=0.0;
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IndexType accstep=0;
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IndexType nAcceptTot = 0;
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IndexType nRejectTot = 0;
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do {
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IndexType step = 0;
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timer.start();
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nAccept = 0; nReject=0;
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do {
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advanceAllWalkers();
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step++;accstep++;
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Estimators.accumulate(W);
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} while(step<nSteps);
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timer.stop();
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nAcceptTot += nAccept;
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nRejectTot += nReject;
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Estimators.flush();
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Estimators.setColumn(AcceptIndex,
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static_cast<double>(nAccept)/static_cast<double>(nAccept+nReject));
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Estimators.report(accstep);
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LogOut->getStream() << "Block " << block << " " << timer.cpu_time() << endl;
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if(pStride) WO.get(W);
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nAccept = 0; nReject = 0;
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block++;
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} while(block<nBlocks);
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LogOut->getStream()
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<< "Ratio = "
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<< static_cast<double>(nAcceptTot)/static_cast<double>(nAcceptTot+nRejectTot)
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<< endl;
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if(!pStride) WO.get(W);
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Estimators.finalize();
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return true;
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} else {
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ERRORMSG("Error with Input")
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return false;
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}
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}
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bool
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VMCMoveAll::put(xmlNodePtr q){
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xmlNodePtr qsave=q;
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bool success = putQMCInfo(q);
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success = Estimators.put(qsave);
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return success;
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}
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/** Advance all the walkers simultaneously.
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*
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* Broken and does not help us at all
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*/
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void VMCMoveAll::advanceAllWalkers() {
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// deltaR.resize(W.getTotalNum());
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// WalkerSetRef Wref(W);
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// Wref.resize(W.getActiveWalkers(),W.getTotalNum());
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//
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// //Pooma::Clock timer;
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// RealType oneovertau = 1.0/Tau;
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// RealType oneover2tau = 0.5*oneovertau;
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// RealType g = sqrt(Tau);
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//
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// MCWalkerConfiguration::PropertyContainer_t Properties;
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// makeGaussRandom(Wref.R);
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//
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// Wref.R *= g;
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//
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// int nptcl = W.getTotalNum();
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// int iw = 0;
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// MCWalkerConfiguration::iterator it = W.begin();
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// while(it != W.end()) {
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// const ParticleSet::ParticlePos_t& r = (*it)->R;
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// for(int jat=0; jat<nptcl; jat++) {
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// Wref.R(iw,jat) += r(jat) + (*it)->Drift(jat);
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// }
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// iw++; it++;
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// }
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//
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// DistanceTable::update(Wref);
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//
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// OrbitalBase::ValueVectorType logpsi(iw), energy(iw);
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//
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// //THIS IS TOTALLY BROKEN
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// Psi.evaluate(Wref,logpsi);
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//
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// H.evaluate(Wref,energy);
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//
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// //multiply tau to convert gradient to drift term
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// Wref.G *= Tau;
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//
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// iw = 0;
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// it = W.begin();
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// while(it != W.end()) {
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//
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// ValueType eold = Properties(LOCALENERGY);
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//
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// for(int iat=0; iat<nptcl; iat++)
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// deltaR(iat) = Wref.R(iw,iat) - (*it)->R(iat) - (*it)->Drift(iat);
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// //RealType forwardGF = exp(-oneover2tau*Dot(deltaR,deltaR));
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// RealType logforwardGF = -oneover2tau*Dot(deltaR,deltaR);
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//
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// for(int iat=0; iat<nptcl; iat++)
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// deltaR(iat) = (*it)->R(iat) - Wref.R(iw,iat) - Wref.G(iw,iat);
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//
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// ////RealType backwardGF = exp(-oneover2tau*Dot(deltaR,deltaR));
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// RealType logbackwardGF = -oneover2tau*Dot(deltaR,deltaR);
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//
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// RealType logpsi=psi(iw);
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// RealType g=exp(logbackwardGF-logforwardGF+2.0*(logpsi-(*it)->Properties(LOGPSI)));
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// //ValueType psisq = psi(iw)*psi(iw);
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// if(Random() > g) {
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// ++nReject;
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// (*it)->Properties(AGE) += 1;
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// } else {
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// (*it)->Properties(AGE) = 0;
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// for(int iat=0; iat<nptcl; iat++) (*it)->R(iat) = Wref.R(iw,iat);
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// for(int iat=0; iat<nptcl; iat++) (*it)->Drift(iat) = Wref.G(iw,iat);
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// (*it)->Properties(PSI) = psi(iw);
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// (*it)->Properties(LOGPSI) = logpsi;//log(fabs(psi));
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// (*it)->Properties(LOCALENERGY) = energy(iw);
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// ++nAccept;
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// }
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// iw++;it++;
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// }
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}
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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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@ -1,62 +0,0 @@
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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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#ifndef OHMMS_QMC_VMCMoveAll_H
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#define OHMMS_QMC_VMCMoveAll_H
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#include "QMC/QMCDriver.h"
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namespace ohmmsqmc {
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/** Implements the VMCMoveAll algorithm.
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*
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* This class is just for a record. Not being used by qmcPlusPlus applications.
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* Possible that we can use this class for Vector machines!
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*/
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class VMCMoveAll: public QMCDriver {
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public:
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/// Constructor.
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VMCMoveAll(MCWalkerConfiguration& w,
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TrialWaveFunction& psi,
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QMCHamiltonian& h,
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xmlNodePtr q);
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bool run();
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bool put(xmlNodePtr cur);
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private:
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/// Copy Constructor (disabled)
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VMCMoveAll(const VMCMoveAll& a): QMCDriver(a) { }
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/// Copy operator (disabled).
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VMCMoveAll& operator=(const VMCMoveAll&) { return *this;}
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///temporary storage for drift
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ParticleSet::ParticlePos_t drift;
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///temporary storage for random displacement
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ParticleSet::ParticlePos_t deltaR;
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void advanceAllWalkers();
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};
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}
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#endif
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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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@ -1,311 +0,0 @@
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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 "QMC/VMCMultiple.h"
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#include "Utilities/OhmmsInfo.h"
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#include "Particle/MCWalkerConfiguration.h"
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#include "Particle/DistanceTable.h"
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#include "Particle/HDFWalkerIO.h"
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#include "ParticleBase/ParticleUtility.h"
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#include "ParticleBase/RandomSeqGenerator.h"
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#include "Message/Communicate.h"
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#include "Utilities/Clock.h"
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namespace ohmmsqmc {
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//This macro is a temporary one to test the efficiency of all-walker moves. So far, not as much
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//as to convince JK to implement it globally.
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#define MOVE_ONE
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/// Constructor.
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VMCMultiple::VMCMultiple(MCWalkerConfiguration& w,
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TrialWaveFunction& psi,
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QMCHamiltonian& h,
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xmlNodePtr q):
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QMCDriver(w,psi,h,q) {
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RootName = "vmc";
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QMCType ="vmc";
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add_H_and_Psi(&h,&psi);
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}
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/** Run the VMCMultiple algorithm.
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* \param nblocks number of blocks
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* \param nsteps number of steps
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* \param tau the timestep
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*
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* Advance the walkers nblocks*nsteps timesteps.
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* For each timestep:
|
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* <ul>
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* <li> Move all the particles of a walker.
|
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* <li> Calculate the properties for the new walker configuration.
|
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* <li> Accept/reject the new configuration.
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* <li> Accumulate the estimators.
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* </ul>
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* For each block:
|
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* <ul>
|
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* <li> Flush the estimators and print to file.
|
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* <li> (Optional) Print the ensemble of walker configurations.
|
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* </ul>
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*
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* Default mode: Print the ensemble of walker configurations
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* at the end of the run.
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*/
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bool VMCMultiple::run() {
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DistanceTable::create(1);
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if(put(qmc_node)){
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H.setTau(0.0);
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//set the data members to start a new run
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getReady();
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//probably unnecessary
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MCWalkerConfiguration::iterator it = W.begin();
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MCWalkerConfiguration::iterator it_end = W.end();
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while(it != it_end) {
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(*it)->Properties(WEIGHT) = 1.0;
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++it;
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}
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deltaR.resize(W.getTotalNum());
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drift.resize(W.getTotalNum());
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nPsi=Psi1.size(); //SIMONE
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IndexPsi.resize(nPsi); //SIMONE
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logpsi.resize(nPsi); //SIMONE
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dgrad.resize(nPsi); //SIMONE
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lap.resize(nPsi); //SIMONE
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sumratio.resize(nPsi); //SIMONE
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invsumratio.resize(nPsi); //SIMONE
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totinvsumratio.resize(nPsi); //SIMONE
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Estimators.reset();
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//create an output engine
|
||||
HDFWalkerOutput WO(RootName);
|
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IndexType block = 0;
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Pooma::Clock timer;
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double wh=0.0;
|
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IndexType accstep=0;
|
||||
IndexType nAcceptTot = 0;
|
||||
IndexType nRejectTot = 0;
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do {
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IndexType step = 0;
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timer.start();
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nAccept = 0; nReject=0;
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for(int ipsi=0; ipsi< nPsi; ipsi++) //SIMONE
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totinvsumratio[ipsi] = 0.0; //SIMONE
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do {
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advanceWalkerByWalker();
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step++;accstep++;
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Estimators.accumulate(W);
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} while(step<nSteps);
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timer.stop();
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nAcceptTot += nAccept;
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nRejectTot += nReject;
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double BlockTotal=static_cast<double>(nAccept+nReject); //SIMONE
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Estimators.flush();
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Estimators.setColumn(AcceptIndex,static_cast<double>(nAccept)/BlockTotal); //SIMONE
|
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for(int ipsi=0; ipsi< nPsi; ipsi++) //SIMONE
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Estimators.setColumn(IndexPsi[ipsi],totinvsumratio[ipsi]/BlockTotal); //SIMONE
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Estimators.report(accstep);
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LogOut->getStream() << "Block " << block << " " << timer.cpu_time() << endl;
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if(pStride) WO.get(W);
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nAccept = 0; nReject = 0; //SIMONE - Necessary?
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block++;
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} while(block<nBlocks);
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LogOut->getStream()
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<< "Ratio = "
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<< static_cast<double>(nAcceptTot)/static_cast<double>(nAcceptTot+nRejectTot)
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<< endl;
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if(!pStride) WO.get(W);
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Estimators.finalize();
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||||
|
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return true;
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} else {
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ERRORMSG("Error with Input")
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||||
return false;
|
||||
}
|
||||
}
|
||||
|
||||
|
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bool
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VMCMultiple::put(xmlNodePtr q){
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xmlNodePtr qsave=q;
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bool success = putQMCInfo(q);
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||||
//check <estimator>'s
|
||||
success = Estimators.put(qsave);
|
||||
|
||||
for(int ipsi=0; ipsi< Psi1.size(); ipsi++){
|
||||
char cname[6];
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||||
int jpsi=sprintf(cname,"WPsi%d",ipsi);
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IndexPsi[ipsi]=Estimators.addColumn(cname);
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||||
}
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return success;
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||||
}
|
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|
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/** Advance all the walkers one timstep.
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*
|
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Propose a move for each walker from its old
|
||||
position \f${\bf R'}\f$ to a new position \f${\bf R}\f$
|
||||
\f[
|
||||
{\bf R'} + {\bf \chi} +
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||||
\tau {\bf v_{drift}}({\bf R'}) = {\bf R},
|
||||
\f]
|
||||
where \f$ {\bf \chi} \f$ is a 3N-diminsional Gaussian
|
||||
of mean zero and variance \f$ \tau \f$ and
|
||||
\f$ {\bf v_{drift}} \f$ is the drift velocity
|
||||
\f[
|
||||
{\bf v_{drift}}({\bf R'}) = {\bf \nabla}
|
||||
\ln |\Psi_T({\bf R'})| = \Psi_T({\bf R'})^{-1}
|
||||
{\bf \nabla} \Psi_T({\bf R'}).
|
||||
\f]
|
||||
Metropolis accept/reject with probability
|
||||
\f[
|
||||
P_{accept}(\mathbf{R'}\rightarrow\mathbf{R}) =
|
||||
\min\left[1,\frac{G(\mathbf{R}\rightarrow\mathbf{R'})
|
||||
\Psi_T(\mathbf{R})^2}{G(\mathbf{R'}\rightarrow\mathbf{R})
|
||||
\Psi_T(\mathbf{R'})^2}\right],
|
||||
\f]
|
||||
where \f$ G \f$ is the drift-diffusion Green's function
|
||||
\f[
|
||||
G(\mathbf{R'} \rightarrow
|
||||
\mathbf{R}) = (2\pi\tau)^{-3/2}\exp \left[ -
|
||||
(\mathbf{R}-\mathbf{R'}-\tau \mathbf{v_{drift}}
|
||||
(\mathbf{R'}))^2/2\tau \right].
|
||||
\f]
|
||||
If the move is accepted, update the walker configuration and
|
||||
properties. For rejected moves, do not update except for the
|
||||
Age which needs to be incremented by one.
|
||||
*
|
||||
*/
|
||||
|
||||
/**@ingroup advanceWalkersVMCMultiple
|
||||
* \brief Loop through the walkers and advance one at a time.
|
||||
*/
|
||||
|
||||
void
|
||||
VMCMultiple::advanceWalkerByWalker() {
|
||||
|
||||
//Pooma::Clock timer;
|
||||
RealType oneovertau = 1.0/Tau;
|
||||
RealType oneover2tau = 0.5*oneovertau;
|
||||
RealType g = sqrt(Tau);
|
||||
|
||||
MCWalkerConfiguration::PropertyContainer_t Properties;
|
||||
int nh = H.size()+1; //SIMONE - What is this?
|
||||
|
||||
MCWalkerConfiguration::iterator it = W.begin();
|
||||
MCWalkerConfiguration::iterator it_end = W.end();
|
||||
while(it != it_end) {
|
||||
|
||||
//copy the properties of the working walker
|
||||
Properties = (*it)->Properties; //SIMONE - Necessary?
|
||||
//save old local energy
|
||||
ValueType eold = Properties(LOCALENERGY); //SIMONE - Necessary?
|
||||
|
||||
//create a 3N-Dimensional Gaussian with variance=1
|
||||
makeGaussRandom(deltaR);
|
||||
|
||||
W.R = g*deltaR + (*it)->R + (*it)->Drift;
|
||||
|
||||
//update the distance table associated with W
|
||||
DistanceTable::update(W);
|
||||
|
||||
//evaluate wave function
|
||||
//ValueType psi = Psi.evaluate(W);
|
||||
//Properties(LOGPSI) =log(fabs(psi));
|
||||
//Properties(PSI) = psi;
|
||||
//update the properties: note that we are getting
|
||||
//\f$\sum_i \ln(|psi_i|)\f$ and catching the sign separately
|
||||
for(int ipsi=0; ipsi< nPsi;ipsi++) { //SIMONE
|
||||
logpsi[ipsi]=(Psi1[ipsi]->evaluateLog(W)); //SIMONE
|
||||
lap[ipsi]=W.L;
|
||||
dgrad[ipsi]=W.G; //SIMONE
|
||||
sumratio[ipsi]=1.0; //SIMONE
|
||||
} //SIMONE
|
||||
// Compute the sum over j of Psi^2[j]/Psi^2[i] for each i //SIMONE
|
||||
for(int ipsi=0; ipsi< nPsi; ipsi++) { //SIMONE
|
||||
for(int jpsi=ipsi+1; jpsi< nPsi; jpsi++){ //SIMONE
|
||||
RealType ratioij=exp(2.0*(logpsi[jpsi]-logpsi[ipsi])); //SIMONE
|
||||
sumratio[ipsi] += ratioij; //SIMONE
|
||||
sumratio[jpsi] += 1.0/ratioij; //SIMONE
|
||||
} //SIMONE
|
||||
} //SIMONE
|
||||
for(int ipsi=0; ipsi< nPsi; ipsi++) //SIMONE
|
||||
invsumratio[ipsi]=1.0/sumratio[ipsi]; //SIMONE
|
||||
// Only these properties need to be updated //SIMONE
|
||||
// Using the sum of the ratio Psi^2[j]/Psi^2[iwref] //SIMONE
|
||||
// because these are number of order 1. Potentially //SIMONE
|
||||
// the sum of Psi^2[j] can get very big //SIMONE
|
||||
Properties(LOGPSI) =logpsi[0]; //SIMONE
|
||||
Properties(SUMRATIO) = sumratio[0]; //SIMONE
|
||||
|
||||
RealType logGf = -0.5*Dot(deltaR,deltaR);
|
||||
ValueType scale = Tau; // ((-1.0+sqrt(1.0+2.0*Tau*vsq))/vsq); //SIMONE
|
||||
for(int ipsi=0; ipsi< nPsi ;ipsi++) { //SIMONE
|
||||
drift += dgrad[ipsi]*invsumratio[ipsi]; //SIMONE
|
||||
} //SIMONE
|
||||
drift *= scale; //SIMONE
|
||||
deltaR = (*it)->R - W.R - drift;
|
||||
RealType logGb = -oneover2tau*Dot(deltaR,deltaR);
|
||||
|
||||
RealType g= Properties(SUMRATIO)/(*it)->Properties(SUMRATIO)* //SIMONE
|
||||
exp(logGb-logGf+2.0*(Properties(LOGPSI)-(*it)->Properties(LOGPSI))); //SIMONE
|
||||
if(Random() > g) {
|
||||
(*it)->Properties(AGE)++;
|
||||
++nReject;
|
||||
} else {
|
||||
Properties(AGE) = 0;
|
||||
(*it)->R = W.R;
|
||||
(*it)->Drift = drift;
|
||||
(*it)->Properties = Properties;
|
||||
for(int ipsi=0; ipsi< nPsi; ipsi++){ //SIMONE
|
||||
W.L = lap[ipsi];
|
||||
W.G = dgrad[ipsi]; //SIMONE
|
||||
RealType eloc=H1[ipsi]->evaluate(W); //SIMONE
|
||||
H1[ipsi]->copy((*it)->getEnergyBase(ipsi),invsumratio[ipsi]); //SIMONE
|
||||
//for(int jp=0; jp< np; jp++) //SIMONE - define np
|
||||
// (*it)->PsiProperty[jp][ipsi] *= invsumratio[ipsi]; //SIMONE
|
||||
} //SIMONE
|
||||
++nAccept;
|
||||
for(int ipsi=0; ipsi<nPsi; ipsi++) //SIMONE
|
||||
totinvsumratio[ipsi] += invsumratio[ipsi]; //SIMONE
|
||||
}
|
||||
++it;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
|
|
@ -1,72 +0,0 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2003- by Jeongnim Kim
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// Jeongnim Kim
|
||||
// National Center for Supercomputing Applications &
|
||||
// Materials Computation Center
|
||||
// University of Illinois, Urbana-Champaign
|
||||
// Urbana, IL 61801
|
||||
// e-mail: jnkim@ncsa.uiuc.edu
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
|
||||
//
|
||||
// Supported by
|
||||
// National Center for Supercomputing Applications, UIUC
|
||||
// Materials Computation Center, UIUC
|
||||
// Department of Physics, Ohio State University
|
||||
// Ohio Supercomputer Center
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// -*- C++ -*-
|
||||
#ifndef OHMMS_QMC_VMCMultiple_H
|
||||
#define OHMMS_QMC_VMCMultiple_H
|
||||
#include "QMC/QMCDriver.h"
|
||||
namespace ohmmsqmc {
|
||||
|
||||
/** Implements the VMCMultiple algorithm.
|
||||
*/
|
||||
class VMCMultiple: public QMCDriver {
|
||||
public:
|
||||
/// Constructor.
|
||||
VMCMultiple(MCWalkerConfiguration& w,
|
||||
TrialWaveFunction& psi, // SIMONE - Is this needed if we
|
||||
QMCHamiltonian& h, // are goint to use Psi1 ?
|
||||
xmlNodePtr q);
|
||||
|
||||
void advanceWalkerByWalker();
|
||||
bool run();
|
||||
bool put(xmlNodePtr cur);
|
||||
|
||||
private:
|
||||
/// Copy Constructor (disabled)
|
||||
VMCMultiple(const VMCMultiple& a): QMCDriver(a) { }
|
||||
/// Copy operator (disabled).
|
||||
VMCMultiple& operator=(const VMCMultiple&) { return *this;}
|
||||
|
||||
///temporary storage for drift
|
||||
//ParticleSet::ParticlePos_t drift; //SIMONE
|
||||
typedef ParticleSet::ParticlePos_t ParticlePos_t; //SIMONE
|
||||
typedef ParticleSet::ParticleGradient_t ParticleGradient_t; //SIMONE
|
||||
typedef ParticleSet::ParticleLaplacian_t ParticleLaplacian_t; //SIMONE
|
||||
ParticlePos_t drift; //SIMONE
|
||||
|
||||
///temporary storage for random displacement
|
||||
ParticlePos_t deltaR;
|
||||
|
||||
///temporary storage
|
||||
int nPsi; //SIMONE
|
||||
vector<IndexType>IndexPsi; //SIMONE
|
||||
vector<RealType> logpsi; //SIMONE
|
||||
vector<ParticleGradient_t> dgrad; //SIMONE
|
||||
vector<RealType> sumratio; //SIMONE
|
||||
vector<ParticleLaplacian_t> lap; //SIMONE
|
||||
vector<RealType> invsumratio; //SIMONE
|
||||
vector<RealType> totinvsumratio; //SIMONE
|
||||
};
|
||||
}
|
||||
|
||||
#endif
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
Loading…
Reference in New Issue