mirror of https://github.com/QMCPACK/qmcpack.git
Remove unused QMCDrivers/WalkerAdvance.h
This commit is contained in:
Ye Luo
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81a95a476e
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c3e60af583
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//////////////////////////////////////////////////////////////////////////////////////
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// This file is distributed under the University of Illinois/NCSA Open Source License.
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// See LICENSE file in top directory for details.
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//
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// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
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//
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// File developed by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
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// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory
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//
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// File created by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
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//////////////////////////////////////////////////////////////////////////////////////
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namespace qmcplusplus
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{
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/** branch engine for VMC using |Phi|^2
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*/
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struct VMCBranch
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{
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inline VMCBranch(BranchBase& bb)
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{}
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/** return true if r*r is zero
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*/
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inline bool phaseChanged(double r, double phi) const
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{
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return r*r<std::numeric_limits<double>::epsilon();
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}
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/** return weight=1
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*/
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inline double weight(double enew, double eold) const
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{
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return 1.0;
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}
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};
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/** branch engine for fixed-node DMC or RMC */
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struct FixedNodeCBranch
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{
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const BranchBase& brancher;
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inline FixedNodeBranch(BranchBase& bb)
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: brancher(bb)
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{}
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/** return true if r*r is zero
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*/
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inline bool phaseChanged(double r, double phi) const
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{
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#if defined(QMC_COMPLEX)
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return false;
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#else
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return std::cos(psi0) < std::numeric_limits<RealType>::epsilon();
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#endif
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}
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/** return the DMC weight
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*/
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inline double weight(double enew, double eold) const
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{
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return brancher.Branch(enew,eold);
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}
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};
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template<typename BB>
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inline void QMCUpdate::advanceWalkerPbyP(Walker_t& thisWalker, int nbranch, int nsub)
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{
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BB brancher(*branchEngine);
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Walker_t::Buffer_t& w_buffer(thisWalker.DataSet);
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W.loadWalker(thisWalker,true);
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Psi.copyFromBuffer(W,w_buffer);
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for(int ibranch=0; ibranch<nbranch; ++ibranch)
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{
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int nAcceptTemp(0);
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int nRejectTemp(0);
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RealType eold(thisWalker.Properties(LOCALENERGY));
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RealType enew(eold);
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RealType rr_proposed=0.0;
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RealType rr_accepted=0.0;
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RealType gf_acc=1.0;
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for(int iter=0; iter<nsub; ++iter)
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{
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makeGaussRandomWithEngine(deltaR,RandomGen);
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for(int ig=0; ig<W.groups(); ++ig) //loop over species
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{
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RealType tauovermass = Tau*MassInvS[ig];
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RealType oneover2tau = 0.5/(tauovermass);
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RealType sqrttau = std::sqrt(tauovermass);
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for (int iat=W.first(ig); iat<W.last(ig); ++iat)
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{
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//get the displacement
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GradType grad_iat=Psi.evalGrad(W,iat);
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PosType dr;
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getScaledDrift(tauovermass, grad_iat, dr);
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dr += sqrttau * deltaR[iat];
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RealType rr=tauovermass*dot(deltaR[iat],deltaR[iat]);
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rr_proposed+=rr;
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//singular gradient, reject
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if(rr>m_r2max)
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{
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++nRejectTemp;
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continue;
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}
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//move is out of bound, reject
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if(!W.makeMoveAndCheck(iat,dr))
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{
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++nRejectTemp;
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continue;
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}
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PosType newpos(W.R[iat]);
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RealType ratio = Psi.ratioGrad(W,iat,grad_iat);
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bool valid_move=false;
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//first check, if phase changed
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if (brancher.phaseChanged(ratio,Psi.getPhaseDiff()))
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{
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++nRejectTemp;
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++nNodeCrossing;
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W.rejectMove(iat);
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Psi.rejectMove(iat);
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}
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else
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{
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RealType logGf = -0.5*dot(deltaR[iat],deltaR[iat]);
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getScaledDrift(tauovermass, grad_iat, dr);
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dr = thisWalker.R[iat] - newpos - dr;
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RealType logGb = -oneover2tau*dot(dr,dr);
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RealType prob = ratio*ratio*std::exp(logGb-logGf);
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if(RandomGen() < prob)
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{
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valid_move=true;
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++nAcceptTemp;
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W.acceptMove(iat);
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Psi.acceptMove(W,iat);
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rr_accepted+=rr;
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gf_acc *=prob;//accumulate the ratio
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}
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else
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{
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++nRejectTemp;
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W.rejectMove(iat);
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Psi.rejectMove(iat);
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}
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}
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}//iat
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}//ig
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} //iter=substeps without energy evaluations
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if(UseTMove) nonLocalOps.reset();
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bool advanced=true;
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if(nAcceptTemp>0)
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{
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//need to overwrite the walker properties
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thisWalker.Age=0;
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thisWalker.R = W.R;
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RealType logpsi = Psi.updateBuffer(W,w_buffer,false);
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W.saveWalker(thisWalker);
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if(UseTMove)
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enew= H.evaluate(W,nonLocalOps.Txy);
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else
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enew= H.evaluate(W);
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thisWalker.resetProperty(logpsi,Psi.getPhase(),enew,rr_accepted,rr_proposed,1.0 );
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thisWalker.Weight *= brancher.weight(enew,eold);
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//this is always called at the end
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//H.auxHevaluate(W,thisWalker);
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H.saveProperty(thisWalker.getPropertyBase());
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}
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else
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{
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//all moves are rejected: does not happen normally with reasonable wavefunctions
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advanced=false;
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thisWalker.Age++;
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thisWalker.Properties(R2ACCEPTED)=0.0;
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H.rejectedMove(W,thisWalker);
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++nAllRejected;
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enew=eold;//copy back old energy
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gf_acc=1.0;
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thisWalker.Weight *= brancher.weight(enew,eold);
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}
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if(UseTMove)
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{
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int ibar = nonLocalOps.selectMove(RandomGen());
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//make a non-local move
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if(ibar)
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{
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int iat=nonLocalOps.id(ibar);
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if(!W.makeMoveAndCheck(iat,nonLocalOps.delta(ibar)))
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continue;
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RealType ratio=Psi.ratio(W,iat,dG,dL);
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W.acceptMove(iat);
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Psi.acceptMove(W,iat);
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W.G += dG;
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W.L += dL;
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RealType logpsi = Psi.evaluateLog(W,w_buffer);
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W.saveWalker(thisWalker);
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//PAOps<RealType,OHMMS_DIM>::copy(W.G,thisWalker.Drift);
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++NonLocalMoveAccepted;
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}
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}
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nAccept += nAcceptTemp;
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nReject += nRejectTemp;
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}
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//now compute all the other observables per walker
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H.auxHevaluate(W,thisWalker);
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}
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}
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