From 2d7d37e54886f2aebc4ca2eea0a903dd473536d4 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Fri, 29 Mar 2019 14:34:13 -0400 Subject: [PATCH 01/31] add DMC driver that really does VMC (no branching) --- src/QMCDrivers/CMakeLists.txt | 1 + src/QMCDrivers/DMC/DMC.cpp | 34 +++++++++++++++++++++++++++++++--- src/QMCDrivers/DMC/DMC.h | 3 +++ 3 files changed, 35 insertions(+), 3 deletions(-) diff --git a/src/QMCDrivers/CMakeLists.txt b/src/QMCDrivers/CMakeLists.txt index 88cd67b427..978147f3bf 100644 --- a/src/QMCDrivers/CMakeLists.txt +++ b/src/QMCDrivers/CMakeLists.txt @@ -40,6 +40,7 @@ SET(QMCDRIVERS DMC/DMC.cpp DMC/DMCUpdateAll.cpp DMC/DMCUpdatePbyPFast.cpp + DMC/DMCUpdatePbyPVMC.cpp DMC/DMCFactory.cpp DMC/WalkerControlFactory.cpp DMC/WalkerReconfiguration.cpp diff --git a/src/QMCDrivers/DMC/DMC.cpp b/src/QMCDrivers/DMC/DMC.cpp index 6fa20d2f36..3540785dc7 100644 --- a/src/QMCDrivers/DMC/DMC.cpp +++ b/src/QMCDrivers/DMC/DMC.cpp @@ -19,6 +19,7 @@ #include "QMCDrivers/DMC/DMC.h" #include "QMCDrivers/DMC/DMCUpdatePbyP.h" +#include "QMCDrivers/DMC/DMCUpdatePbyPVMC.h" #include "QMCDrivers/DMC/DMCUpdateAll.h" #include "QMCApp/HamiltonianPool.h" #include "Message/Communicate.h" @@ -48,7 +49,9 @@ DMC::DMC(MCWalkerConfiguration& w, KillNodeCrossing(0), Reconfiguration("no"), BranchInterval(-1), - mover_MaxAge(-1) + mover_MaxAge(-1), + vmc("no"), + L2("no") { RootName = "dmc"; QMCType = "DMC"; @@ -61,6 +64,9 @@ DMC::DMC(MCWalkerConfiguration& w, m_param.add(mover_MaxAge, "MaxAge", "double"); //DMC overwrites ConstPopulation ConstPopulation = false; + + m_param.add(vmc,"vmc","string"); + m_param.add(L2,"L2","string"); } void DMC::resetComponents(xmlNodePtr cur) @@ -99,7 +105,18 @@ void DMC::resetComponents(xmlNodePtr cur) { if (QMCDriverMode[QMC_UPDATE_MODE]) { - Movers[ip] = new DMCUpdatePbyPWithRejectionFast(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); + bool do_vmc = vmc=="yes"; + bool do_L2 = L2=="yes"; + if(!do_vmc && !do_L2) + { + app_log()<<"Using DMCUpdatePbyPWithRejectionFast\n"; + Movers[ip] = new DMCUpdatePbyPWithRejectionFast(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); + } + else if(do_vmc) + { + app_log()<<"Using DMCUpdatePbyPVMC\n"; + Movers[ip] = new DMCUpdatePbyPVMC(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); + } Movers[ip]->put(cur); Movers[ip]->resetRun(branchEngine, estimatorClones[ip], traceClones[ip]); Movers[ip]->initWalkersForPbyP(W.begin() + wPerNode[ip], W.begin() + wPerNode[ip + 1]); @@ -172,7 +189,18 @@ void DMC::resetUpdateEngines() #endif if (QMCDriverMode[QMC_UPDATE_MODE]) { - Movers[ip] = new DMCUpdatePbyPWithRejectionFast(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); + bool do_vmc = vmc=="yes"; + bool do_L2 = L2=="yes"; + if(!do_vmc && !do_L2) + { + app_log()<<"Using DMCUpdatePbyPWithRejectionFast\n"; + Movers[ip] = new DMCUpdatePbyPWithRejectionFast(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); + } + else if(do_vmc) + { + app_log()<<"Using DMCUpdatePbyPVMC\n"; + Movers[ip] = new DMCUpdatePbyPVMC(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); + } Movers[ip]->put(qmcNode); Movers[ip]->resetRun(branchEngine, estimatorClones[ip], traceClones[ip]); Movers[ip]->initWalkersForPbyP(W.begin() + wPerNode[ip], W.begin() + wPerNode[ip + 1]); diff --git a/src/QMCDrivers/DMC/DMC.h b/src/QMCDrivers/DMC/DMC.h index b11a469561..95f5987396 100644 --- a/src/QMCDrivers/DMC/DMC.h +++ b/src/QMCDrivers/DMC/DMC.h @@ -58,6 +58,9 @@ class DMC : public QMCDriver, public CloneManager ///input to control maximum age allowed for walkers. IndexType mover_MaxAge; + std::string vmc; + std::string L2; + void resetUpdateEngines(); /// Copy Constructor (disabled) DMC(const DMC&) = delete; From e01007899c7126191c635b8c737f2599043a29f2 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Fri, 29 Mar 2019 15:41:56 -0400 Subject: [PATCH 02/31] turn off accept/reject --- src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp | 209 ++++++++++++++++++++++++ src/QMCDrivers/DMC/DMCUpdatePbyPVMC.h | 43 +++++ src/QMCDrivers/DriftOperators.h | 8 + 3 files changed, 260 insertions(+) create mode 100644 src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp create mode 100644 src/QMCDrivers/DMC/DMCUpdatePbyPVMC.h diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp new file mode 100644 index 0000000000..feec481c90 --- /dev/null +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp @@ -0,0 +1,209 @@ +////////////////////////////////////////////////////////////////////////////////////// +// This file is distributed under the University of Illinois/NCSA Open Source License. +// See LICENSE file in top directory for details. +// +// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// +// File developed by: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign +// Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign +// Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory +// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory +// +// File created by: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign +////////////////////////////////////////////////////////////////////////////////////// + + +#include "QMCDrivers/DMC/DMCUpdatePbyPVMC.h" +#include "Particle/MCWalkerConfiguration.h" +#include "Particle/DistanceTable.h" +#include "Particle/HDFWalkerIO.h" +#include "ParticleBase/ParticleUtility.h" +#include "ParticleBase/RandomSeqGenerator.h" +#include "QMCDrivers/DriftOperators.h" +#if !defined(REMOVE_TRACEMANAGER) +#include "Estimators/TraceManager.h" +#else +typedef int TraceManager; +#endif +//#define TEST_INNERBRANCH +#include "QMCDrivers/DMC/DMCUpdatePbyP.h" + + +namespace qmcplusplus +{ +//TimerNameList_t DMCTimerNames = {{DMC_buffer, "DMCUpdatePbyP::Buffer"}, +// {DMC_movePbyP, "DMCUpdatePbyP::movePbyP"}, +// {DMC_hamiltonian, "DMCUpdatePbyP::Hamiltonian"}, +// {DMC_collectables, "DMCUpdatePbyP::Collectables"}, +// {DMC_tmoves, "DMCUpdatePbyP::Tmoves"}}; + + +/// Constructor. +DMCUpdatePbyPVMC::DMCUpdatePbyPVMC(MCWalkerConfiguration& w, + TrialWaveFunction& psi, + QMCHamiltonian& h, + RandomGenerator_t& rg) + : QMCUpdateBase(w, psi, h, rg) +{ + setup_timers(myTimers, DMCTimerNames, timer_level_medium); +} + +/// destructor +DMCUpdatePbyPVMC::~DMCUpdatePbyPVMC() {} + +void DMCUpdatePbyPVMC::advanceWalker(Walker_t& thisWalker, bool recompute) +{ + myTimers[DMC_buffer]->start(); + Walker_t::WFBuffer_t& w_buffer(thisWalker.DataSet); + W.loadWalker(thisWalker, true); + Psi.copyFromBuffer(W, w_buffer); + myTimers[DMC_buffer]->stop(); + //create a 3N-Dimensional Gaussian with variance=1 + makeGaussRandomWithEngine(deltaR, RandomGen); + int nAcceptTemp(0); + int nRejectTemp(0); + //copy the old energy and scale factor of drift + EstimatorRealType eold(thisWalker.Properties(LOCALENERGY)); + EstimatorRealType enew(eold); + RealType rr_proposed = 0.0; + RealType rr_accepted = 0.0; + RealType gf_acc = 1.0; + myTimers[DMC_movePbyP]->start(); + for (int ig = 0; ig < W.groups(); ++ig) //loop over species + { + RealType tauovermass = Tau * MassInvS[ig]; + RealType oneover2tau = 0.5 / (tauovermass); + RealType sqrttau = std::sqrt(tauovermass); + for (int iat = W.first(ig); iat < W.last(ig); ++iat) + { + W.setActive(iat); + //get the displacement + GradType grad_iat = Psi.evalGrad(W, iat); + mPosType dr; + // VMC directly from sampling, use bare unscaled drift + //getScaledDrift(tauovermass, grad_iat, dr); + getUnscaledDrift(tauovermass, grad_iat, dr); + dr += sqrttau * deltaR[iat]; + //RealType rr=dot(dr,dr); + RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]); + rr_proposed += rr; + // VMC directly from sampling, no accept/reject + //if (rr > m_r2max) + //{ + // ++nRejectTemp; + // continue; + //} + + // VMC directly from sampling, force makeMoveAndCheck to always take action and return true + W.UseBoundBox=false; + if (!W.makeMoveAndCheck(iat, dr)) + continue; + RealType ratio = Psi.ratioGrad(W, iat, grad_iat); + + // VMC directly from sampling, no accept/reject (i.e. always accept) + ++nAcceptTemp; + Psi.acceptMove(W, iat); + W.acceptMove(iat); + rr_accepted += rr; + gf_acc *= 1.0; //acceptance ratio is 1.0 + + ////node is crossed reject the move + ////if(Psi.getPhase() > std::numeric_limits::epsilon()) + ////if(branchEngine->phaseChanged(Psi.getPhase(),thisWalker.Properties(SIGN))) + //if (branchEngine->phaseChanged(Psi.getPhaseDiff())) + //{ + // ++nRejectTemp; + // ++nNodeCrossing; + // W.rejectMove(iat); + // Psi.rejectMove(iat); + //} + //else + //{ + // EstimatorRealType logGf = -0.5 * dot(deltaR[iat], deltaR[iat]); + // //Use the force of the particle iat + // //RealType scale=getDriftScale(m_tauovermass,grad_iat); + // //dr = W.R[iat]-W.activePos-scale*real(grad_iat); + // getScaledDrift(tauovermass, grad_iat, dr); + // dr = W.R[iat] - W.activePos - dr; + // EstimatorRealType logGb = -oneover2tau * dot(dr, dr); + // RealType prob = ratio * ratio * std::exp(logGb - logGf); + // if (RandomGen() < prob) + // { + // ++nAcceptTemp; + // Psi.acceptMove(W, iat); + // W.acceptMove(iat); + // rr_accepted += rr; + // gf_acc *= prob; //accumulate the ratio + // } + // else + // { + // ++nRejectTemp; + // W.rejectMove(iat); + // Psi.rejectMove(iat); + // } + //} + } + } + Psi.completeUpdates(); + W.donePbyP(); + myTimers[DMC_movePbyP]->stop(); + + if (nAcceptTemp > 0) + { + //need to overwrite the walker properties + myTimers[DMC_buffer]->start(); + thisWalker.Age = 0; + RealType logpsi = Psi.updateBuffer(W, w_buffer, recompute); + W.saveWalker(thisWalker); + myTimers[DMC_buffer]->stop(); + myTimers[DMC_hamiltonian]->start(); + enew = H.evaluateWithToperator(W); + myTimers[DMC_hamiltonian]->stop(); + thisWalker.resetProperty(logpsi, Psi.getPhase(), enew, rr_accepted, rr_proposed, 1.0); + //thisWalker.Weight *= branchEngine->branchWeight(enew, eold); + thisWalker.Weight *= 1.0; + myTimers[DMC_collectables]->start(); + H.auxHevaluate(W, thisWalker); + H.saveProperty(thisWalker.getPropertyBase()); + myTimers[DMC_collectables]->stop(); + } + else + { + //all moves are rejected: does not happen normally with reasonable wavefunctions + thisWalker.Age++; + thisWalker.Properties(R2ACCEPTED) = 0.0; + //weight is set to 0 for traces + // consistent w/ no evaluate/auxHevaluate + RealType wtmp = thisWalker.Weight; + thisWalker.Weight = 0.0; + H.rejectedMove(W, thisWalker); + thisWalker.Weight = wtmp; + ++nAllRejected; + enew = eold; //copy back old energy + gf_acc = 1.0; + //thisWalker.Weight *= branchEngine->branchWeight(enew, eold); + thisWalker.Weight *= 1.0; + } +#if !defined(REMOVE_TRACEMANAGER) + Traces->buffer_sample(W.current_step); +#endif + myTimers[DMC_tmoves]->start(); + const int NonLocalMoveAcceptedTemp = H.makeNonLocalMoves(W); + if (NonLocalMoveAcceptedTemp > 0) + { + RealType logpsi = Psi.updateBuffer(W, w_buffer, false); + // debugging lines + //W.update(true); + //RealType logpsi2 = Psi.evaluateLog(W); + //if(logpsi!=logpsi2) std::cout << " logpsi " << logpsi << " logps2i " << logpsi2 << " diff " << logpsi2-logpsi << std::endl; + W.saveWalker(thisWalker); + NonLocalMoveAccepted += NonLocalMoveAcceptedTemp; + } + myTimers[DMC_tmoves]->stop(); + nAccept += nAcceptTemp; + nReject += nRejectTemp; + + setMultiplicity(thisWalker); +} + +} // namespace qmcplusplus diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.h b/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.h new file mode 100644 index 0000000000..466d52ef83 --- /dev/null +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.h @@ -0,0 +1,43 @@ +////////////////////////////////////////////////////////////////////////////////////// +// This file is distributed under the University of Illinois/NCSA Open Source License. +// See LICENSE file in top directory for details. +// +// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// +// File developed by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign +// Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign +// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory +// Jeongnim Kim, jeongnim.kim@intel.com, Intel Corp. +// +// File created by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign +////////////////////////////////////////////////////////////////////////////////////// + + +#ifndef QMCPLUSPLUS_DMC_UPDATE_PARTICLEBYPARTCLE_VMC_H +#define QMCPLUSPLUS_DMC_UPDATE_PARTICLEBYPARTCLE_VMC_H +#include "QMCDrivers/QMCUpdateBase.h" +#include "Utilities/NewTimer.h" + +namespace qmcplusplus +{ +class DMCUpdatePbyPVMC : public QMCUpdateBase +{ +public: + /// Constructor. + DMCUpdatePbyPVMC(MCWalkerConfiguration& w, + TrialWaveFunction& psi, + QMCHamiltonian& h, + RandomGenerator_t& rg); + ///destructor + ~DMCUpdatePbyPVMC(); + + void advanceWalker(Walker_t& thisWalker, bool recompute); + +private: + TimerList_t myTimers; +}; + + +} // namespace qmcplusplus + +#endif diff --git a/src/QMCDrivers/DriftOperators.h b/src/QMCDrivers/DriftOperators.h index f02e4835f1..a75253fbce 100644 --- a/src/QMCDrivers/DriftOperators.h +++ b/src/QMCDrivers/DriftOperators.h @@ -43,6 +43,14 @@ inline void getScaledDrift(Tt tau, const TinyVector& qf, TinyVector drift *= sc; } +template +inline void getUnscaledDrift(Tt tau, const TinyVector& qf, TinyVector& drift) +{ + //We convert the complex gradient to real and temporarily store in drift. + convert(qf, drift); + drift *= tau; +} + /** scale drift * @param tau_au timestep au * @param qf quantum forces From 6860aeb1048f40bd18ad6b300962fa1d8f109a34 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Fri, 29 Mar 2019 15:47:27 -0400 Subject: [PATCH 03/31] make accept/reject optional --- src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp | 109 +++++++++++++----------- 1 file changed, 60 insertions(+), 49 deletions(-) diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp index feec481c90..ae1c6b9d2c 100644 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp @@ -53,6 +53,8 @@ DMCUpdatePbyPVMC::~DMCUpdatePbyPVMC() {} void DMCUpdatePbyPVMC::advanceWalker(Walker_t& thisWalker, bool recompute) { + bool accept_reject=false; + myTimers[DMC_buffer]->start(); Walker_t::WFBuffer_t& w_buffer(thisWalker.DataSet); W.loadWalker(thisWalker, true); @@ -81,67 +83,76 @@ void DMCUpdatePbyPVMC::advanceWalker(Walker_t& thisWalker, bool recompute) GradType grad_iat = Psi.evalGrad(W, iat); mPosType dr; // VMC directly from sampling, use bare unscaled drift - //getScaledDrift(tauovermass, grad_iat, dr); - getUnscaledDrift(tauovermass, grad_iat, dr); + if(accept_reject) + getScaledDrift(tauovermass, grad_iat, dr); + else + getUnscaledDrift(tauovermass, grad_iat, dr); dr += sqrttau * deltaR[iat]; //RealType rr=dot(dr,dr); RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]); rr_proposed += rr; // VMC directly from sampling, no accept/reject - //if (rr > m_r2max) - //{ - // ++nRejectTemp; - // continue; - //} + if(accept_reject) + if (rr > m_r2max) + { + ++nRejectTemp; + continue; + } // VMC directly from sampling, force makeMoveAndCheck to always take action and return true - W.UseBoundBox=false; + if(!accept_reject) + W.UseBoundBox=false; if (!W.makeMoveAndCheck(iat, dr)) continue; RealType ratio = Psi.ratioGrad(W, iat, grad_iat); // VMC directly from sampling, no accept/reject (i.e. always accept) - ++nAcceptTemp; - Psi.acceptMove(W, iat); - W.acceptMove(iat); - rr_accepted += rr; - gf_acc *= 1.0; //acceptance ratio is 1.0 - - ////node is crossed reject the move - ////if(Psi.getPhase() > std::numeric_limits::epsilon()) - ////if(branchEngine->phaseChanged(Psi.getPhase(),thisWalker.Properties(SIGN))) - //if (branchEngine->phaseChanged(Psi.getPhaseDiff())) - //{ - // ++nRejectTemp; - // ++nNodeCrossing; - // W.rejectMove(iat); - // Psi.rejectMove(iat); - //} - //else - //{ - // EstimatorRealType logGf = -0.5 * dot(deltaR[iat], deltaR[iat]); - // //Use the force of the particle iat - // //RealType scale=getDriftScale(m_tauovermass,grad_iat); - // //dr = W.R[iat]-W.activePos-scale*real(grad_iat); - // getScaledDrift(tauovermass, grad_iat, dr); - // dr = W.R[iat] - W.activePos - dr; - // EstimatorRealType logGb = -oneover2tau * dot(dr, dr); - // RealType prob = ratio * ratio * std::exp(logGb - logGf); - // if (RandomGen() < prob) - // { - // ++nAcceptTemp; - // Psi.acceptMove(W, iat); - // W.acceptMove(iat); - // rr_accepted += rr; - // gf_acc *= prob; //accumulate the ratio - // } - // else - // { - // ++nRejectTemp; - // W.rejectMove(iat); - // Psi.rejectMove(iat); - // } - //} + if(!accept_reject) + { + ++nAcceptTemp; + Psi.acceptMove(W, iat); + W.acceptMove(iat); + rr_accepted += rr; + gf_acc *= 1.0; //acceptance ratio is 1.0 + } + else + { + //node is crossed reject the move + //if(Psi.getPhase() > std::numeric_limits::epsilon()) + //if(branchEngine->phaseChanged(Psi.getPhase(),thisWalker.Properties(SIGN))) + if (branchEngine->phaseChanged(Psi.getPhaseDiff())) + { + ++nRejectTemp; + ++nNodeCrossing; + W.rejectMove(iat); + Psi.rejectMove(iat); + } + else + { + EstimatorRealType logGf = -0.5 * dot(deltaR[iat], deltaR[iat]); + //Use the force of the particle iat + //RealType scale=getDriftScale(m_tauovermass,grad_iat); + //dr = W.R[iat]-W.activePos-scale*real(grad_iat); + getScaledDrift(tauovermass, grad_iat, dr); + dr = W.R[iat] - W.activePos - dr; + EstimatorRealType logGb = -oneover2tau * dot(dr, dr); + RealType prob = ratio * ratio * std::exp(logGb - logGf); + if (RandomGen() < prob) + { + ++nAcceptTemp; + Psi.acceptMove(W, iat); + W.acceptMove(iat); + rr_accepted += rr; + gf_acc *= prob; //accumulate the ratio + } + else + { + ++nRejectTemp; + W.rejectMove(iat); + Psi.rejectMove(iat); + } + } + } } } Psi.completeUpdates(); From b435fc8b71f010af56d45de27638c9f1f7607528 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Mon, 1 Apr 2019 13:45:30 -0400 Subject: [PATCH 04/31] temporary add of vmc param to dmc xml --- nexus/lib/qmcpack_input.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/nexus/lib/qmcpack_input.py b/nexus/lib/qmcpack_input.py index 1531f2a12a..227a2b91fb 100644 --- a/nexus/lib/qmcpack_input.py +++ b/nexus/lib/qmcpack_input.py @@ -2442,8 +2442,8 @@ class dmc(QIxml): tag = 'qmc' attributes = ['method','move','gpu','multiple','warp','checkpoint','trace','target','completed','id','continue'] elements = ['estimator'] - parameters = ['walkers','warmupsteps','blocks','steps','timestep','nonlocalmove','nonlocalmoves','pop_control','reconfiguration','targetwalkers','minimumtargetwalkers','sigmabound','energybound','feedback','recordwalkers','fastgrad','popcontrol','branchinterval','usedrift','storeconfigs','en_ref','tau','alpha','gamma','stepsbetweensamples','max_branch','killnode','swap_walkers','swap_trigger'] - write_types = obj(gpu=yesno,nonlocalmoves=yesnostr,reconfiguration=yesno,fastgrad=yesno,completed=yesno,killnode=yesno,swap_walkers=yesno) + parameters = ['walkers','warmupsteps','blocks','steps','timestep','nonlocalmove','nonlocalmoves','pop_control','reconfiguration','targetwalkers','minimumtargetwalkers','sigmabound','energybound','feedback','recordwalkers','fastgrad','popcontrol','branchinterval','usedrift','storeconfigs','en_ref','tau','alpha','gamma','stepsbetweensamples','max_branch','killnode','swap_walkers','swap_trigger','vmc'] + write_types = obj(gpu=yesno,nonlocalmoves=yesnostr,reconfiguration=yesno,fastgrad=yesno,completed=yesno,killnode=yesno,swap_walkers=yesno,vmc=yesno) #end class dmc class rmc(QIxml): From dea2452934d10d09eb0bd4debcc5448e900efb48 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Mon, 1 Apr 2019 14:52:33 -0400 Subject: [PATCH 05/31] turn off T-moves --- src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp | 27 +++++++++++++------------ 1 file changed, 14 insertions(+), 13 deletions(-) diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp index ae1c6b9d2c..dffff01169 100644 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp @@ -198,19 +198,20 @@ void DMCUpdatePbyPVMC::advanceWalker(Walker_t& thisWalker, bool recompute) #if !defined(REMOVE_TRACEMANAGER) Traces->buffer_sample(W.current_step); #endif - myTimers[DMC_tmoves]->start(); - const int NonLocalMoveAcceptedTemp = H.makeNonLocalMoves(W); - if (NonLocalMoveAcceptedTemp > 0) - { - RealType logpsi = Psi.updateBuffer(W, w_buffer, false); - // debugging lines - //W.update(true); - //RealType logpsi2 = Psi.evaluateLog(W); - //if(logpsi!=logpsi2) std::cout << " logpsi " << logpsi << " logps2i " << logpsi2 << " diff " << logpsi2-logpsi << std::endl; - W.saveWalker(thisWalker); - NonLocalMoveAccepted += NonLocalMoveAcceptedTemp; - } - myTimers[DMC_tmoves]->stop(); + // VMC directly from sampling, no T-moves + //myTimers[DMC_tmoves]->start(); + //const int NonLocalMoveAcceptedTemp = H.makeNonLocalMoves(W); + //if (NonLocalMoveAcceptedTemp > 0) + //{ + // RealType logpsi = Psi.updateBuffer(W, w_buffer, false); + // // debugging lines + // //W.update(true); + // //RealType logpsi2 = Psi.evaluateLog(W); + // //if(logpsi!=logpsi2) std::cout << " logpsi " << logpsi << " logps2i " << logpsi2 << " diff " << logpsi2-logpsi << std::endl; + // W.saveWalker(thisWalker); + // NonLocalMoveAccepted += NonLocalMoveAcceptedTemp; + //} + //myTimers[DMC_tmoves]->stop(); nAccept += nAcceptTemp; nReject += nRejectTemp; From 7eccefa2b2c639d5bee99fca9118092e20c8f9ef Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Mon, 1 Apr 2019 16:31:23 -0400 Subject: [PATCH 06/31] keep drift rescaling for vmc propagator --- src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp index dffff01169..5f249fe584 100644 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp @@ -83,10 +83,10 @@ void DMCUpdatePbyPVMC::advanceWalker(Walker_t& thisWalker, bool recompute) GradType grad_iat = Psi.evalGrad(W, iat); mPosType dr; // VMC directly from sampling, use bare unscaled drift - if(accept_reject) + //if(accept_reject) getScaledDrift(tauovermass, grad_iat, dr); - else - getUnscaledDrift(tauovermass, grad_iat, dr); + //else + // getUnscaledDrift(tauovermass, grad_iat, dr); dr += sqrttau * deltaR[iat]; //RealType rr=dot(dr,dr); RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]); From 66e70ccb93aaf3053b56b3a7bcdbc13984f3a1c5 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Mon, 1 Apr 2019 16:39:56 -0400 Subject: [PATCH 07/31] copy vmc from dmc driver to start L2 projector implementation --- src/QMCDrivers/CMakeLists.txt | 1 + src/QMCDrivers/DMC/DMC.cpp | 15 +- src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp | 221 ++++++++++++++++++++++ src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h | 43 +++++ 4 files changed, 278 insertions(+), 2 deletions(-) create mode 100644 src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp create mode 100644 src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h diff --git a/src/QMCDrivers/CMakeLists.txt b/src/QMCDrivers/CMakeLists.txt index 978147f3bf..20bfaefa53 100644 --- a/src/QMCDrivers/CMakeLists.txt +++ b/src/QMCDrivers/CMakeLists.txt @@ -41,6 +41,7 @@ SET(QMCDRIVERS DMC/DMCUpdateAll.cpp DMC/DMCUpdatePbyPFast.cpp DMC/DMCUpdatePbyPVMC.cpp + DMC/DMCUpdatePbyPL2VMC.cpp DMC/DMCFactory.cpp DMC/WalkerControlFactory.cpp DMC/WalkerReconfiguration.cpp diff --git a/src/QMCDrivers/DMC/DMC.cpp b/src/QMCDrivers/DMC/DMC.cpp index 3540785dc7..5dd3c9a3e6 100644 --- a/src/QMCDrivers/DMC/DMC.cpp +++ b/src/QMCDrivers/DMC/DMC.cpp @@ -20,6 +20,7 @@ #include "QMCDrivers/DMC/DMC.h" #include "QMCDrivers/DMC/DMCUpdatePbyP.h" #include "QMCDrivers/DMC/DMCUpdatePbyPVMC.h" +#include "QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h" #include "QMCDrivers/DMC/DMCUpdateAll.h" #include "QMCApp/HamiltonianPool.h" #include "Message/Communicate.h" @@ -112,11 +113,16 @@ void DMC::resetComponents(xmlNodePtr cur) app_log()<<"Using DMCUpdatePbyPWithRejectionFast\n"; Movers[ip] = new DMCUpdatePbyPWithRejectionFast(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); } - else if(do_vmc) + else if(do_vmc && !do_L2) { app_log()<<"Using DMCUpdatePbyPVMC\n"; Movers[ip] = new DMCUpdatePbyPVMC(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); } + else if(do_vmc && do_L2) + { + app_log()<<"Using DMCUpdatePbyPL2VMC\n"; + Movers[ip] = new DMCUpdatePbyPL2VMC(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); + } Movers[ip]->put(cur); Movers[ip]->resetRun(branchEngine, estimatorClones[ip], traceClones[ip]); Movers[ip]->initWalkersForPbyP(W.begin() + wPerNode[ip], W.begin() + wPerNode[ip + 1]); @@ -196,11 +202,16 @@ void DMC::resetUpdateEngines() app_log()<<"Using DMCUpdatePbyPWithRejectionFast\n"; Movers[ip] = new DMCUpdatePbyPWithRejectionFast(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); } - else if(do_vmc) + else if(do_vmc && !do_L2) { app_log()<<"Using DMCUpdatePbyPVMC\n"; Movers[ip] = new DMCUpdatePbyPVMC(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); } + else if(do_vmc && do_L2) + { + app_log()<<"Using DMCUpdatePbyPL2VMC\n"; + Movers[ip] = new DMCUpdatePbyPL2VMC(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); + } Movers[ip]->put(qmcNode); Movers[ip]->resetRun(branchEngine, estimatorClones[ip], traceClones[ip]); Movers[ip]->initWalkersForPbyP(W.begin() + wPerNode[ip], W.begin() + wPerNode[ip + 1]); diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp new file mode 100644 index 0000000000..f8dd4e371d --- /dev/null +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp @@ -0,0 +1,221 @@ +////////////////////////////////////////////////////////////////////////////////////// +// This file is distributed under the University of Illinois/NCSA Open Source License. +// See LICENSE file in top directory for details. +// +// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// +// File developed by: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign +// Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign +// Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory +// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory +// +// File created by: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign +////////////////////////////////////////////////////////////////////////////////////// + + +#include "QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h" +#include "Particle/MCWalkerConfiguration.h" +#include "Particle/DistanceTable.h" +#include "Particle/HDFWalkerIO.h" +#include "ParticleBase/ParticleUtility.h" +#include "ParticleBase/RandomSeqGenerator.h" +#include "QMCDrivers/DriftOperators.h" +#if !defined(REMOVE_TRACEMANAGER) +#include "Estimators/TraceManager.h" +#else +typedef int TraceManager; +#endif +//#define TEST_INNERBRANCH +#include "QMCDrivers/DMC/DMCUpdatePbyP.h" + + +namespace qmcplusplus +{ +//TimerNameList_t DMCTimerNames = {{DMC_buffer, "DMCUpdatePbyP::Buffer"}, +// {DMC_movePbyP, "DMCUpdatePbyP::movePbyP"}, +// {DMC_hamiltonian, "DMCUpdatePbyP::Hamiltonian"}, +// {DMC_collectables, "DMCUpdatePbyP::Collectables"}, +// {DMC_tmoves, "DMCUpdatePbyP::Tmoves"}}; + + +/// Constructor. +DMCUpdatePbyPL2VMC::DMCUpdatePbyPL2VMC(MCWalkerConfiguration& w, + TrialWaveFunction& psi, + QMCHamiltonian& h, + RandomGenerator_t& rg) + : QMCUpdateBase(w, psi, h, rg) +{ + setup_timers(myTimers, DMCTimerNames, timer_level_medium); +} + +/// destructor +DMCUpdatePbyPL2VMC::~DMCUpdatePbyPL2VMC() {} + +void DMCUpdatePbyPL2VMC::advanceWalker(Walker_t& thisWalker, bool recompute) +{ + bool accept_reject=false; + + myTimers[DMC_buffer]->start(); + Walker_t::WFBuffer_t& w_buffer(thisWalker.DataSet); + W.loadWalker(thisWalker, true); + Psi.copyFromBuffer(W, w_buffer); + myTimers[DMC_buffer]->stop(); + //create a 3N-Dimensional Gaussian with variance=1 + makeGaussRandomWithEngine(deltaR, RandomGen); + int nAcceptTemp(0); + int nRejectTemp(0); + //copy the old energy and scale factor of drift + EstimatorRealType eold(thisWalker.Properties(LOCALENERGY)); + EstimatorRealType enew(eold); + RealType rr_proposed = 0.0; + RealType rr_accepted = 0.0; + RealType gf_acc = 1.0; + myTimers[DMC_movePbyP]->start(); + for (int ig = 0; ig < W.groups(); ++ig) //loop over species + { + RealType tauovermass = Tau * MassInvS[ig]; + RealType oneover2tau = 0.5 / (tauovermass); + RealType sqrttau = std::sqrt(tauovermass); + for (int iat = W.first(ig); iat < W.last(ig); ++iat) + { + W.setActive(iat); + //get the displacement + GradType grad_iat = Psi.evalGrad(W, iat); + mPosType dr; + // VMC directly from sampling, use bare unscaled drift + //if(accept_reject) + getScaledDrift(tauovermass, grad_iat, dr); + //else + // getUnscaledDrift(tauovermass, grad_iat, dr); + dr += sqrttau * deltaR[iat]; + //RealType rr=dot(dr,dr); + RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]); + rr_proposed += rr; + // VMC directly from sampling, no accept/reject + if(accept_reject) + if (rr > m_r2max) + { + ++nRejectTemp; + continue; + } + + // VMC directly from sampling, force makeMoveAndCheck to always take action and return true + if(!accept_reject) + W.UseBoundBox=false; + if (!W.makeMoveAndCheck(iat, dr)) + continue; + RealType ratio = Psi.ratioGrad(W, iat, grad_iat); + + // VMC directly from sampling, no accept/reject (i.e. always accept) + if(!accept_reject) + { + ++nAcceptTemp; + Psi.acceptMove(W, iat); + W.acceptMove(iat); + rr_accepted += rr; + gf_acc *= 1.0; //acceptance ratio is 1.0 + } + else + { + //node is crossed reject the move + //if(Psi.getPhase() > std::numeric_limits::epsilon()) + //if(branchEngine->phaseChanged(Psi.getPhase(),thisWalker.Properties(SIGN))) + if (branchEngine->phaseChanged(Psi.getPhaseDiff())) + { + ++nRejectTemp; + ++nNodeCrossing; + W.rejectMove(iat); + Psi.rejectMove(iat); + } + else + { + EstimatorRealType logGf = -0.5 * dot(deltaR[iat], deltaR[iat]); + //Use the force of the particle iat + //RealType scale=getDriftScale(m_tauovermass,grad_iat); + //dr = W.R[iat]-W.activePos-scale*real(grad_iat); + getScaledDrift(tauovermass, grad_iat, dr); + dr = W.R[iat] - W.activePos - dr; + EstimatorRealType logGb = -oneover2tau * dot(dr, dr); + RealType prob = ratio * ratio * std::exp(logGb - logGf); + if (RandomGen() < prob) + { + ++nAcceptTemp; + Psi.acceptMove(W, iat); + W.acceptMove(iat); + rr_accepted += rr; + gf_acc *= prob; //accumulate the ratio + } + else + { + ++nRejectTemp; + W.rejectMove(iat); + Psi.rejectMove(iat); + } + } + } + } + } + Psi.completeUpdates(); + W.donePbyP(); + myTimers[DMC_movePbyP]->stop(); + + if (nAcceptTemp > 0) + { + //need to overwrite the walker properties + myTimers[DMC_buffer]->start(); + thisWalker.Age = 0; + RealType logpsi = Psi.updateBuffer(W, w_buffer, recompute); + W.saveWalker(thisWalker); + myTimers[DMC_buffer]->stop(); + myTimers[DMC_hamiltonian]->start(); + enew = H.evaluateWithToperator(W); + myTimers[DMC_hamiltonian]->stop(); + thisWalker.resetProperty(logpsi, Psi.getPhase(), enew, rr_accepted, rr_proposed, 1.0); + //thisWalker.Weight *= branchEngine->branchWeight(enew, eold); + thisWalker.Weight *= 1.0; + myTimers[DMC_collectables]->start(); + H.auxHevaluate(W, thisWalker); + H.saveProperty(thisWalker.getPropertyBase()); + myTimers[DMC_collectables]->stop(); + } + else + { + //all moves are rejected: does not happen normally with reasonable wavefunctions + thisWalker.Age++; + thisWalker.Properties(R2ACCEPTED) = 0.0; + //weight is set to 0 for traces + // consistent w/ no evaluate/auxHevaluate + RealType wtmp = thisWalker.Weight; + thisWalker.Weight = 0.0; + H.rejectedMove(W, thisWalker); + thisWalker.Weight = wtmp; + ++nAllRejected; + enew = eold; //copy back old energy + gf_acc = 1.0; + //thisWalker.Weight *= branchEngine->branchWeight(enew, eold); + thisWalker.Weight *= 1.0; + } +#if !defined(REMOVE_TRACEMANAGER) + Traces->buffer_sample(W.current_step); +#endif + // VMC directly from sampling, no T-moves + //myTimers[DMC_tmoves]->start(); + //const int NonLocalMoveAcceptedTemp = H.makeNonLocalMoves(W); + //if (NonLocalMoveAcceptedTemp > 0) + //{ + // RealType logpsi = Psi.updateBuffer(W, w_buffer, false); + // // debugging lines + // //W.update(true); + // //RealType logpsi2 = Psi.evaluateLog(W); + // //if(logpsi!=logpsi2) std::cout << " logpsi " << logpsi << " logps2i " << logpsi2 << " diff " << logpsi2-logpsi << std::endl; + // W.saveWalker(thisWalker); + // NonLocalMoveAccepted += NonLocalMoveAcceptedTemp; + //} + //myTimers[DMC_tmoves]->stop(); + nAccept += nAcceptTemp; + nReject += nRejectTemp; + + setMultiplicity(thisWalker); +} + +} // namespace qmcplusplus diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h b/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h new file mode 100644 index 0000000000..2934051545 --- /dev/null +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h @@ -0,0 +1,43 @@ +////////////////////////////////////////////////////////////////////////////////////// +// This file is distributed under the University of Illinois/NCSA Open Source License. +// See LICENSE file in top directory for details. +// +// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// +// File developed by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign +// Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign +// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory +// Jeongnim Kim, jeongnim.kim@intel.com, Intel Corp. +// +// File created by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign +////////////////////////////////////////////////////////////////////////////////////// + + +#ifndef QMCPLUSPLUS_DMC_UPDATE_PARTICLEBYPARTCLE_L2VMC_H +#define QMCPLUSPLUS_DMC_UPDATE_PARTICLEBYPARTCLE_L2VMC_H +#include "QMCDrivers/QMCUpdateBase.h" +#include "Utilities/NewTimer.h" + +namespace qmcplusplus +{ +class DMCUpdatePbyPL2VMC : public QMCUpdateBase +{ +public: + /// Constructor. + DMCUpdatePbyPL2VMC(MCWalkerConfiguration& w, + TrialWaveFunction& psi, + QMCHamiltonian& h, + RandomGenerator_t& rg); + ///destructor + ~DMCUpdatePbyPL2VMC(); + + void advanceWalker(Walker_t& thisWalker, bool recompute); + +private: + TimerList_t myTimers; +}; + + +} // namespace qmcplusplus + +#endif From 9498e81e5ef12b44810834dd11d62fc95a3f33be Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Wed, 3 Apr 2019 15:43:42 -0400 Subject: [PATCH 08/31] add scaffolding to support L2 projector --- nexus/lib/qmcpack_input.py | 4 +- src/OhmmsPETE/TensorOps.h | 25 +++++ src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp | 109 +++++++++++++++++----- src/QMCDrivers/DriftOperators.h | 23 +++++ src/QMCDrivers/QMCUpdateBase.h | 2 + src/QMCHamiltonians/L2Potential.cpp | 10 ++ src/QMCHamiltonians/L2Potential.h | 3 + src/QMCHamiltonians/QMCHamiltonian.cpp | 14 ++- src/QMCHamiltonians/QMCHamiltonian.h | 33 +++++++ 9 files changed, 199 insertions(+), 24 deletions(-) diff --git a/nexus/lib/qmcpack_input.py b/nexus/lib/qmcpack_input.py index 227a2b91fb..4edb8fa36c 100644 --- a/nexus/lib/qmcpack_input.py +++ b/nexus/lib/qmcpack_input.py @@ -2442,8 +2442,8 @@ class dmc(QIxml): tag = 'qmc' attributes = ['method','move','gpu','multiple','warp','checkpoint','trace','target','completed','id','continue'] elements = ['estimator'] - parameters = ['walkers','warmupsteps','blocks','steps','timestep','nonlocalmove','nonlocalmoves','pop_control','reconfiguration','targetwalkers','minimumtargetwalkers','sigmabound','energybound','feedback','recordwalkers','fastgrad','popcontrol','branchinterval','usedrift','storeconfigs','en_ref','tau','alpha','gamma','stepsbetweensamples','max_branch','killnode','swap_walkers','swap_trigger','vmc'] - write_types = obj(gpu=yesno,nonlocalmoves=yesnostr,reconfiguration=yesno,fastgrad=yesno,completed=yesno,killnode=yesno,swap_walkers=yesno,vmc=yesno) + parameters = ['walkers','warmupsteps','blocks','steps','timestep','nonlocalmove','nonlocalmoves','pop_control','reconfiguration','targetwalkers','minimumtargetwalkers','sigmabound','energybound','feedback','recordwalkers','fastgrad','popcontrol','branchinterval','usedrift','storeconfigs','en_ref','tau','alpha','gamma','stepsbetweensamples','max_branch','killnode','swap_walkers','swap_trigger','vmc','L2'] + write_types = obj(gpu=yesno,nonlocalmoves=yesnostr,reconfiguration=yesno,fastgrad=yesno,completed=yesno,killnode=yesno,swap_walkers=yesno,vmc=yesno,L2=yesno) #end class dmc class rmc(QIxml): diff --git a/src/OhmmsPETE/TensorOps.h b/src/OhmmsPETE/TensorOps.h index 95525147bd..11c7269c59 100644 --- a/src/OhmmsPETE/TensorOps.h +++ b/src/OhmmsPETE/TensorOps.h @@ -937,6 +937,31 @@ inline Tensor inverse(const Tensor& a) // return detinv*x; } +////////////////////////////////////////////////////////// +// +// cholesky factorization: not general, only 3D supported +// +////////////////////////////////////////////////////////// + +////////////////////////////////////////////////////// +// specialized for D=3 +////////////////////////////////////////////////////// +template +inline Tensor cholesky(const Tensor& a) +{ + Tensor L; + T L00Inv; + //L = T(0); // already done by default constructor + L(0,0) = sqrt(a(0,0)); + L00Inv = 1.0/L(0,0); + L(1,0) = a(1,0)*L00Inv; + L(2,0) = a(2,0)*L00Inv; + L(1,1) = sqrt(a(1,1)-L(1,0)*L(1,0)); + L(2,1) = (a(2,1)-L(2,0)*L(1,0))/L(1,1); + L(2,2) = sqrt(a(2,2)-(L(2,0)*L(2,0)+L(2,1)*L(2,1))); + return L; +} + ////////////////////////////////////////////////////////////////////// // // Specializations for Tensor dot Tensor diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp index f8dd4e371d..d1609b2a0b 100644 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp @@ -70,40 +70,107 @@ void DMCUpdatePbyPL2VMC::advanceWalker(Walker_t& thisWalker, bool recompute) RealType rr_proposed = 0.0; RealType rr_accepted = 0.0; RealType gf_acc = 1.0; + mPosType K; + mTensorType D; + mTensorType Dchol; + PosType Ktmp; + TensorType Dtmp; + bool L2_proj = H.has_L2(); + if(L2_proj) + { + Ktmp = 0.0; + Dtmp = 0.0; + for(int d=0;dstart(); + + // VMC directly from sampling, force makeMoveAndCheck to always take action and return true + if(!accept_reject) + W.UseBoundBox=false; + for (int ig = 0; ig < W.groups(); ++ig) //loop over species { RealType tauovermass = Tau * MassInvS[ig]; RealType oneover2tau = 0.5 / (tauovermass); RealType sqrttau = std::sqrt(tauovermass); + RealType rr; for (int iat = W.first(ig); iat < W.last(ig); ++iat) { W.setActive(iat); //get the displacement GradType grad_iat = Psi.evalGrad(W, iat); mPosType dr; - // VMC directly from sampling, use bare unscaled drift - //if(accept_reject) + mPosType dr_diff = deltaR[iat]; + // VMC directly from sampling, scaled drift is OK + if(!L2_proj) // normal projector + { getScaledDrift(tauovermass, grad_iat, dr); - //else - // getUnscaledDrift(tauovermass, grad_iat, dr); - dr += sqrttau * deltaR[iat]; - //RealType rr=dot(dr,dr); - RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]); - rr_proposed += rr; - // VMC directly from sampling, no accept/reject - if(accept_reject) - if (rr > m_r2max) - { - ++nRejectTemp; + dr += sqrttau * dr_diff; + + rr = tauovermass * dot(dr_diff, dr_diff); + rr_proposed += rr; + // VMC directly from sampling, no accept/reject + if(accept_reject) + if (rr > m_r2max) + { + ++nRejectTemp; + continue; + } + if (!W.makeMoveAndCheck(iat, dr)) continue; - } - - // VMC directly from sampling, force makeMoveAndCheck to always take action and return true - if(!accept_reject) - W.UseBoundBox=false; - if (!W.makeMoveAndCheck(iat, dr)) - continue; + } + else // projector including L2 potential + { + //app_log()< m_r2max) + { + ++nRejectTemp; + continue; + } + + // move with just drift to update distance tables + if (!W.makeMoveAndCheck(iat, dr)) + continue; + + // compute diffusion step + H.computeL2D(W,iat,Dtmp); + D = Dtmp; // upcast for mixed precision + Dchol = cholesky(D); + dr_diff = dot(Dchol,dr_diff); + dr += sqrttau * dr_diff; + + // reverse the intermediate drift move + W.rejectMove(iat); + // move with drift and diffusion together + if (!W.makeMoveAndCheck(iat, dr)) + continue; + + //app_log()<& qf, TinyVector drift *= sc; } +/** evaluate a drift with a real force with rescaling for an L2 potential + * @param tau timestep + * @param qf quantum force + * @param drift + */ +template +inline void getScaledDriftL2(Tt tau, const TinyVector& qf, const Tensor& Dmat, TinyVector& Kvec, TinyVector& drift) +{ + //We convert the complex gradient to real and temporarily store in drift. + convert(qf, drift); + //modify the bare drift in the presence of L2 potentials + drift = dot(Dmat, drift) + Kvec; + T vsq = dot(drift, drift); + T sc = (vsq < std::numeric_limits::epsilon()) ? tau : ((-1.0 + std::sqrt(1.0 + 2.0 * tau * vsq)) / vsq); + //Apply the umrigar scaled drift. + drift *= sc; +} + +/** evaluate a drift with a real force and no rescaling + * @param tau timestep + * @param qf quantum force + * @param drift + */ template inline void getUnscaledDrift(Tt tau, const TinyVector& qf, TinyVector& drift) { diff --git a/src/QMCDrivers/QMCUpdateBase.h b/src/QMCDrivers/QMCUpdateBase.h index d97cd005aa..5367016ad4 100644 --- a/src/QMCDrivers/QMCUpdateBase.h +++ b/src/QMCDrivers/QMCUpdateBase.h @@ -42,8 +42,10 @@ class QMCUpdateBase : public QMCTraits typedef SimpleFixedNodeBranch BranchEngineType; #ifdef MIXED_PRECISION typedef TinyVector mPosType; + typedef Tensor mTensorType; #else typedef PosType mPosType; + typedef TensorType mTensorType; #endif ///If true, terminate the simulation diff --git a/src/QMCHamiltonians/L2Potential.cpp b/src/QMCHamiltonians/L2Potential.cpp index 273072b6c9..a650777320 100644 --- a/src/QMCHamiltonians/L2Potential.cpp +++ b/src/QMCHamiltonians/L2Potential.cpp @@ -130,6 +130,16 @@ L2Potential::Return_t L2Potential::evaluate(ParticleSet& P) } +void L2Potential::evaluateDK(ParticleSet& P, int iel, TensorType& D, PosType& K) +{ +} + + +void L2Potential::evaluateD(ParticleSet& P, int iel, TensorType& D) +{ +} + + QMCHamiltonianBase* L2Potential::makeClone(ParticleSet& qp, TrialWaveFunction& psi) { L2Potential* myclone = new L2Potential(IonConfig, qp, psi); diff --git a/src/QMCHamiltonians/L2Potential.h b/src/QMCHamiltonians/L2Potential.h index 542445c895..6921c71c37 100644 --- a/src/QMCHamiltonians/L2Potential.h +++ b/src/QMCHamiltonians/L2Potential.h @@ -77,6 +77,9 @@ struct L2Potential : public QMCHamiltonianBase Return_t evaluate(ParticleSet& P); + void evaluateDK(ParticleSet& P, int iel, TensorType& D, PosType& K); + void evaluateD(ParticleSet& P, int iel, TensorType& D); + bool put(xmlNodePtr cur) { return true; } bool get(std::ostream& os) const diff --git a/src/QMCHamiltonians/QMCHamiltonian.cpp b/src/QMCHamiltonians/QMCHamiltonian.cpp index d9228c91cc..47aa395a27 100644 --- a/src/QMCHamiltonians/QMCHamiltonian.cpp +++ b/src/QMCHamiltonians/QMCHamiltonian.cpp @@ -32,7 +32,8 @@ namespace qmcplusplus QMCHamiltonian::QMCHamiltonian() : myIndex(0), numCollectables(0), - nlpp_ptr(nullptr) + nlpp_ptr(nullptr), + l2_ptr(nullptr) #if !defined(REMOVE_TRACEMANAGER) , id_sample(0), @@ -116,6 +117,7 @@ void QMCHamiltonian::addOperator(QMCHamiltonianBase* h, const std::string& aname } //assign save NLPP if found + // name is fixed in ECPotentialBuilder::put() if (aname == "NonLocalECP") { if (nlpp_ptr == nullptr) @@ -123,6 +125,16 @@ void QMCHamiltonian::addOperator(QMCHamiltonianBase* h, const std::string& aname else APP_ABORT("QMCHamiltonian::addOperator nlpp_ptr is supposed to be null. Something went wrong!"); } + + //save L2 potential if found + // name is fixed in ECPotentialBuilder::put() + if (aname == "L2") + { + if (l2_ptr == nullptr) + l2_ptr = dynamic_cast(h); + else + APP_ABORT("QMCHamiltonian::addOperator l2_ptr is supposed to be null. Something went wrong!"); + } } diff --git a/src/QMCHamiltonians/QMCHamiltonian.h b/src/QMCHamiltonians/QMCHamiltonian.h index bc2b94a3a4..5406df2db6 100644 --- a/src/QMCHamiltonians/QMCHamiltonian.h +++ b/src/QMCHamiltonians/QMCHamiltonian.h @@ -21,6 +21,7 @@ #define QMCPLUSPLUS_HAMILTONIAN_H #include #include "QMCHamiltonians/NonLocalECPotential.h" +#include "QMCHamiltonians/L2Potential.h" #if !defined(REMOVE_TRACEMANAGER) #include #endif @@ -46,6 +47,8 @@ class QMCHamiltonian typedef QMCHamiltonianBase::PropertySetType PropertySetType; typedef QMCHamiltonianBase::BufferType BufferType; typedef QMCHamiltonianBase::Walker_t Walker_t; + typedef QMCHamiltonianBase::PosType PosType; + typedef QMCHamiltonianBase::TensorType TensorType; enum { @@ -271,6 +274,34 @@ class QMCHamiltonian return nlpp_ptr->makeNonLocalMovesPbyP(P); } + /** determine if L2 potential is present + */ + bool has_L2() + { + return l2_ptr!=nullptr; + } + + /** compute D matrix and K vector for L2 potential propagator + * @param r single particle coordinate + * @param D diffusion matrix (outputted) + * @param K drift modification vector (outputted) + */ + void computeL2DK(ParticleSet& P, int iel, TensorType& D, PosType& K) + { + if(l2_ptr != nullptr) + l2_ptr->evaluateDK(P,iel,D,K); + } + + /** compute D matrix for L2 potential propagator + * @param r single particle coordinate + * @param D diffusion matrix (outputted) + */ + void computeL2D(ParticleSet& P, int iel, TensorType& D) + { + if(l2_ptr != nullptr) + l2_ptr->evaluateD(P,iel,D); + } + /** evaluate energy * @param P quantum particleset * @param free_nlpp if true, non-local PP is a variable @@ -335,6 +366,8 @@ class QMCHamiltonian std::vector H; ///pointer to NonLocalECP NonLocalECPotential* nlpp_ptr; + ///pointer to L2Potential + L2Potential* l2_ptr; ///vector of Hamiltonians std::vector auxH; ///timers From bf2270385f03d66e3b044f6067b1c5a739df4045 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Tue, 9 Apr 2019 12:24:22 -0400 Subject: [PATCH 09/31] initial L2 D K implementation --- src/QMCHamiltonians/L2Potential.cpp | 93 +++++++++++++++++++++++++++++ 1 file changed, 93 insertions(+) diff --git a/src/QMCHamiltonians/L2Potential.cpp b/src/QMCHamiltonians/L2Potential.cpp index a650777320..96e4410365 100644 --- a/src/QMCHamiltonians/L2Potential.cpp +++ b/src/QMCHamiltonians/L2Potential.cpp @@ -132,11 +132,104 @@ L2Potential::Return_t L2Potential::evaluate(ParticleSet& P) void L2Potential::evaluateDK(ParticleSet& P, int iel, TensorType& D, PosType& K) { + K = 0.0; + D = 0.0; + D.diagonal(1.0); + + const DistanceTableData& d_table(*P.DistTables[myTableIndex]); + + if (d_table.DTType == DT_SOA) + { + for (int iat = 0; iat < NumIons; iat++) + { + L2RadialPotential* ppot = PP[iat]; + if (ppot == nullptr) + continue; + RealType r = d_table.Temp_r[iat]; + if (r < ppot->rcut) + { + PosType rv = d_table.Temp_dr[iat]; + RealType vL2 = ppot->evaluate(r); + K += 2*rv*vL2; + for (int i = 0; i < DIM; ++i) + D(i,i) += 2*vL2*r*r; + for (int i = 0; i < DIM; ++i) + for (int j = 0; j < DIM; ++j) + D(i,j) -= 2*vL2*rv[i]*rv[j]; + } + } + } + else + { + for (int iat = 0; iat < NumIons; iat++) + { + L2RadialPotential* ppot = PP[iat]; + if (ppot == nullptr) + continue; + RealType r = d_table.Temp[iat].r1; + if (r < ppot->rcut) + { + PosType rv = d_table.Temp[iat].dr1; + RealType vL2 = ppot->evaluate(r); + K += 2*rv*vL2; + for (int i = 0; i < DIM; ++i) + D(i,i) += 2*vL2*r*r; + for (int i = 0; i < DIM; ++i) + for (int j = 0; j < DIM; ++j) + D(i,j) -= 2*vL2*rv[i]*rv[j]; + } + } + } } void L2Potential::evaluateD(ParticleSet& P, int iel, TensorType& D) { + D = 0.0; + D.diagonal(1.0); + + const DistanceTableData& d_table(*P.DistTables[myTableIndex]); + + if (d_table.DTType == DT_SOA) + { + for (int iat = 0; iat < NumIons; iat++) + { + L2RadialPotential* ppot = PP[iat]; + if (ppot == nullptr) + continue; + RealType r = d_table.Temp_r[iat]; + if (r < ppot->rcut) + { + PosType rv = d_table.Temp_dr[iat]; + RealType vL2 = ppot->evaluate(r); + for (int i = 0; i < DIM; ++i) + D(i,i) += 2*vL2*r*r; + for (int i = 0; i < DIM; ++i) + for (int j = 0; j < DIM; ++j) + D(i,j) -= 2*vL2*rv[i]*rv[j]; + } + } + } + else + { + for (int iat = 0; iat < NumIons; iat++) + { + L2RadialPotential* ppot = PP[iat]; + if (ppot == nullptr) + continue; + RealType r = d_table.Temp[iat].r1; + if (r < ppot->rcut) + { + PosType rv = d_table.Temp[iat].dr1; + RealType vL2 = ppot->evaluate(r); + for (int i = 0; i < DIM; ++i) + D(i,i) += 2*vL2*r*r; + for (int i = 0; i < DIM; ++i) + for (int j = 0; j < DIM; ++j) + D(i,j) -= 2*vL2*rv[i]*rv[j]; + } + } + } } From ecfaec707dce99eec2ab023c1aad408f7310935b Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Tue, 9 Apr 2019 15:01:05 -0400 Subject: [PATCH 10/31] fix sign error in L2 drift, add fake move to get correct distances in temp dtable arrays --- src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp | 6 ++++++ src/QMCDrivers/DriftOperators.h | 2 +- 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp index d1609b2a0b..bce4af26ff 100644 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp @@ -125,11 +125,17 @@ void DMCUpdatePbyPL2VMC::advanceWalker(Walker_t& thisWalker, bool recompute) //app_log()<& qf, const Tensor::epsilon()) ? tau : ((-1.0 + std::sqrt(1.0 + 2.0 * tau * vsq)) / vsq); //Apply the umrigar scaled drift. From 3958da3e7f7843f43a84b32488e3025c473417df Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Tue, 9 Apr 2019 15:06:49 -0400 Subject: [PATCH 11/31] cleanup commented code --- src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp | 20 +++----------------- 1 file changed, 3 insertions(+), 17 deletions(-) diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp index bce4af26ff..5fdca8ecbb 100644 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp @@ -122,9 +122,9 @@ void DMCUpdatePbyPL2VMC::advanceWalker(Walker_t& thisWalker, bool recompute) } else // projector including L2 potential { - //app_log()< Date: Thu, 11 Apr 2019 09:56:55 -0400 Subject: [PATCH 12/31] add driver files for L2 DMC --- src/QMCDrivers/CMakeLists.txt | 1 + src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp | 192 +++++++++++++++++++++++++ src/QMCDrivers/DMC/DMCUpdatePbyPL2.h | 43 ++++++ 3 files changed, 236 insertions(+) create mode 100644 src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp create mode 100644 src/QMCDrivers/DMC/DMCUpdatePbyPL2.h diff --git a/src/QMCDrivers/CMakeLists.txt b/src/QMCDrivers/CMakeLists.txt index 20bfaefa53..49a6b8d597 100644 --- a/src/QMCDrivers/CMakeLists.txt +++ b/src/QMCDrivers/CMakeLists.txt @@ -42,6 +42,7 @@ SET(QMCDRIVERS DMC/DMCUpdatePbyPFast.cpp DMC/DMCUpdatePbyPVMC.cpp DMC/DMCUpdatePbyPL2VMC.cpp + DMC/DMCUpdatePbyPL2.cpp DMC/DMCFactory.cpp DMC/WalkerControlFactory.cpp DMC/WalkerReconfiguration.cpp diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp new file mode 100644 index 0000000000..a84167b72f --- /dev/null +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp @@ -0,0 +1,192 @@ +////////////////////////////////////////////////////////////////////////////////////// +// This file is distributed under the University of Illinois/NCSA Open Source License. +// See LICENSE file in top directory for details. +// +// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// +// File developed by: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign +// Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign +// Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory +// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory +// +// File created by: Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory +////////////////////////////////////////////////////////////////////////////////////// + + +#include "QMCDrivers/DMC/DMCUpdatePbyPL2.h" +#include "Particle/MCWalkerConfiguration.h" +#include "Particle/DistanceTable.h" +#include "Particle/HDFWalkerIO.h" +#include "ParticleBase/ParticleUtility.h" +#include "ParticleBase/RandomSeqGenerator.h" +#include "QMCDrivers/DriftOperators.h" +#if !defined(REMOVE_TRACEMANAGER) +#include "Estimators/TraceManager.h" +#else +typedef int TraceManager; +#endif +//#define TEST_INNERBRANCH +#include "QMCDrivers/DMC/DMCUpdatePbyP.h" + +namespace qmcplusplus +{ +TimerNameList_t DMCTimerNames = {{DMC_buffer, "DMCUpdatePbyP::Buffer"}, + {DMC_movePbyP, "DMCUpdatePbyP::movePbyP"}, + {DMC_hamiltonian, "DMCUpdatePbyP::Hamiltonian"}, + {DMC_collectables, "DMCUpdatePbyP::Collectables"}, + {DMC_tmoves, "DMCUpdatePbyP::Tmoves"}}; + + +/// Constructor. +DMCUpdatePbyPL2::DMCUpdatePbyPL2(MCWalkerConfiguration& w, + TrialWaveFunction& psi, + QMCHamiltonian& h, + RandomGenerator_t& rg) + : QMCUpdateBase(w, psi, h, rg) +{ + setup_timers(myTimers, DMCTimerNames, timer_level_medium); +} + +/// destructor +DMCUpdatePbyPL2::~DMCUpdatePbyPL2() {} + +void DMCUpdatePbyPL2::advanceWalker(Walker_t& thisWalker, bool recompute) +{ + myTimers[DMC_buffer]->start(); + Walker_t::WFBuffer_t& w_buffer(thisWalker.DataSet); + W.loadWalker(thisWalker, true); + Psi.copyFromBuffer(W, w_buffer); + myTimers[DMC_buffer]->stop(); + //create a 3N-Dimensional Gaussian with variance=1 + makeGaussRandomWithEngine(deltaR, RandomGen); + int nAcceptTemp(0); + int nRejectTemp(0); + //copy the old energy and scale factor of drift + EstimatorRealType eold(thisWalker.Properties(LOCALENERGY)); + EstimatorRealType enew(eold); + RealType rr_proposed = 0.0; + RealType rr_accepted = 0.0; + RealType gf_acc = 1.0; + myTimers[DMC_movePbyP]->start(); + for (int ig = 0; ig < W.groups(); ++ig) //loop over species + { + RealType tauovermass = Tau * MassInvS[ig]; + RealType oneover2tau = 0.5 / (tauovermass); + RealType sqrttau = std::sqrt(tauovermass); + for (int iat = W.first(ig); iat < W.last(ig); ++iat) + { + W.setActive(iat); + //get the displacement + GradType grad_iat = Psi.evalGrad(W, iat); + mPosType dr; + getScaledDrift(tauovermass, grad_iat, dr); + dr += sqrttau * deltaR[iat]; + //RealType rr=dot(dr,dr); + RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]); + rr_proposed += rr; + if (rr > m_r2max) + { + ++nRejectTemp; + continue; + } + if (!W.makeMoveAndCheck(iat, dr)) + continue; + RealType ratio = Psi.ratioGrad(W, iat, grad_iat); + //node is crossed reject the move + //if(Psi.getPhase() > std::numeric_limits::epsilon()) + //if(branchEngine->phaseChanged(Psi.getPhase(),thisWalker.Properties(SIGN))) + if (branchEngine->phaseChanged(Psi.getPhaseDiff())) + { + ++nRejectTemp; + ++nNodeCrossing; + W.rejectMove(iat); + Psi.rejectMove(iat); + } + else + { + EstimatorRealType logGf = -0.5 * dot(deltaR[iat], deltaR[iat]); + //Use the force of the particle iat + //RealType scale=getDriftScale(m_tauovermass,grad_iat); + //dr = W.R[iat]-W.activePos-scale*real(grad_iat); + getScaledDrift(tauovermass, grad_iat, dr); + dr = W.R[iat] - W.activePos - dr; + EstimatorRealType logGb = -oneover2tau * dot(dr, dr); + RealType prob = ratio * ratio * std::exp(logGb - logGf); + if (RandomGen() < prob) + { + ++nAcceptTemp; + Psi.acceptMove(W, iat); + W.acceptMove(iat); + rr_accepted += rr; + gf_acc *= prob; //accumulate the ratio + } + else + { + ++nRejectTemp; + W.rejectMove(iat); + Psi.rejectMove(iat); + } + } + } + } + Psi.completeUpdates(); + W.donePbyP(); + myTimers[DMC_movePbyP]->stop(); + + if (nAcceptTemp > 0) + { + //need to overwrite the walker properties + myTimers[DMC_buffer]->start(); + thisWalker.Age = 0; + RealType logpsi = Psi.updateBuffer(W, w_buffer, recompute); + W.saveWalker(thisWalker); + myTimers[DMC_buffer]->stop(); + myTimers[DMC_hamiltonian]->start(); + enew = H.evaluateWithToperator(W); + myTimers[DMC_hamiltonian]->stop(); + thisWalker.resetProperty(logpsi, Psi.getPhase(), enew, rr_accepted, rr_proposed, 1.0); + thisWalker.Weight *= branchEngine->branchWeight(enew, eold); + myTimers[DMC_collectables]->start(); + H.auxHevaluate(W, thisWalker); + H.saveProperty(thisWalker.getPropertyBase()); + myTimers[DMC_collectables]->stop(); + } + else + { + //all moves are rejected: does not happen normally with reasonable wavefunctions + thisWalker.Age++; + thisWalker.Properties(R2ACCEPTED) = 0.0; + //weight is set to 0 for traces + // consistent w/ no evaluate/auxHevaluate + RealType wtmp = thisWalker.Weight; + thisWalker.Weight = 0.0; + H.rejectedMove(W, thisWalker); + thisWalker.Weight = wtmp; + ++nAllRejected; + enew = eold; //copy back old energy + gf_acc = 1.0; + thisWalker.Weight *= branchEngine->branchWeight(enew, eold); + } +#if !defined(REMOVE_TRACEMANAGER) + Traces->buffer_sample(W.current_step); +#endif + myTimers[DMC_tmoves]->start(); + const int NonLocalMoveAcceptedTemp = H.makeNonLocalMoves(W); + if (NonLocalMoveAcceptedTemp > 0) + { + RealType logpsi = Psi.updateBuffer(W, w_buffer, false); + // debugging lines + //W.update(true); + //RealType logpsi2 = Psi.evaluateLog(W); + //if(logpsi!=logpsi2) std::cout << " logpsi " << logpsi << " logps2i " << logpsi2 << " diff " << logpsi2-logpsi << std::endl; + W.saveWalker(thisWalker); + NonLocalMoveAccepted += NonLocalMoveAcceptedTemp; + } + myTimers[DMC_tmoves]->stop(); + nAccept += nAcceptTemp; + nReject += nRejectTemp; + + setMultiplicity(thisWalker); +} + +} // namespace qmcplusplus diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.h b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.h new file mode 100644 index 0000000000..482d17b527 --- /dev/null +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.h @@ -0,0 +1,43 @@ +////////////////////////////////////////////////////////////////////////////////////// +// This file is distributed under the University of Illinois/NCSA Open Source License. +// See LICENSE file in top directory for details. +// +// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// +// File developed by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign +// Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign +// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory +// Jeongnim Kim, jeongnim.kim@intel.com, Intel Corp. +// +// File created by: Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory +////////////////////////////////////////////////////////////////////////////////////// + + +#ifndef QMCPLUSPLUS_DMC_UPDATE_PARTICLEBYPARTCLE_L2_H +#define QMCPLUSPLUS_DMC_UPDATE_PARTICLEBYPARTCLE_L2_H +#include "QMCDrivers/QMCUpdateBase.h" +#include "Utilities/NewTimer.h" + +namespace qmcplusplus +{ +class DMCUpdatePbyPL2 : public QMCUpdateBase +{ +public: + /// Constructor. + DMCUpdatePbyPL2(MCWalkerConfiguration& w, + TrialWaveFunction& psi, + QMCHamiltonian& h, + RandomGenerator_t& rg); + ///destructor + ~DMCUpdatePbyPL2(); + + void advanceWalker(Walker_t& thisWalker, bool recompute); + +private: + TimerList_t myTimers; +}; + + +} // namespace qmcplusplus + +#endif From 6743df15e90cdfa2e21163c1da7291c2ba9f3529 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Thu, 11 Apr 2019 09:58:51 -0400 Subject: [PATCH 13/31] remove commented code --- src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp | 9 --------- 1 file changed, 9 deletions(-) diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp index a84167b72f..4f2f6af581 100644 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp @@ -81,7 +81,6 @@ void DMCUpdatePbyPL2::advanceWalker(Walker_t& thisWalker, bool recompute) mPosType dr; getScaledDrift(tauovermass, grad_iat, dr); dr += sqrttau * deltaR[iat]; - //RealType rr=dot(dr,dr); RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]); rr_proposed += rr; if (rr > m_r2max) @@ -93,8 +92,6 @@ void DMCUpdatePbyPL2::advanceWalker(Walker_t& thisWalker, bool recompute) continue; RealType ratio = Psi.ratioGrad(W, iat, grad_iat); //node is crossed reject the move - //if(Psi.getPhase() > std::numeric_limits::epsilon()) - //if(branchEngine->phaseChanged(Psi.getPhase(),thisWalker.Properties(SIGN))) if (branchEngine->phaseChanged(Psi.getPhaseDiff())) { ++nRejectTemp; @@ -106,8 +103,6 @@ void DMCUpdatePbyPL2::advanceWalker(Walker_t& thisWalker, bool recompute) { EstimatorRealType logGf = -0.5 * dot(deltaR[iat], deltaR[iat]); //Use the force of the particle iat - //RealType scale=getDriftScale(m_tauovermass,grad_iat); - //dr = W.R[iat]-W.activePos-scale*real(grad_iat); getScaledDrift(tauovermass, grad_iat, dr); dr = W.R[iat] - W.activePos - dr; EstimatorRealType logGb = -oneover2tau * dot(dr, dr); @@ -175,10 +170,6 @@ void DMCUpdatePbyPL2::advanceWalker(Walker_t& thisWalker, bool recompute) if (NonLocalMoveAcceptedTemp > 0) { RealType logpsi = Psi.updateBuffer(W, w_buffer, false); - // debugging lines - //W.update(true); - //RealType logpsi2 = Psi.evaluateLog(W); - //if(logpsi!=logpsi2) std::cout << " logpsi " << logpsi << " logps2i " << logpsi2 << " diff " << logpsi2-logpsi << std::endl; W.saveWalker(thisWalker); NonLocalMoveAccepted += NonLocalMoveAcceptedTemp; } From 316b67064323f5d5ac1fe91caf2bf6f769ea025a Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Thu, 11 Apr 2019 10:03:04 -0400 Subject: [PATCH 14/31] add unmodified driver --- src/QMCDrivers/DMC/DMC.cpp | 11 +++++++++++ src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp | 6 ------ 2 files changed, 11 insertions(+), 6 deletions(-) diff --git a/src/QMCDrivers/DMC/DMC.cpp b/src/QMCDrivers/DMC/DMC.cpp index 5dd3c9a3e6..bb5eaf9a22 100644 --- a/src/QMCDrivers/DMC/DMC.cpp +++ b/src/QMCDrivers/DMC/DMC.cpp @@ -21,6 +21,7 @@ #include "QMCDrivers/DMC/DMCUpdatePbyP.h" #include "QMCDrivers/DMC/DMCUpdatePbyPVMC.h" #include "QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h" +#include "QMCDrivers/DMC/DMCUpdatePbyPL2.h" #include "QMCDrivers/DMC/DMCUpdateAll.h" #include "QMCApp/HamiltonianPool.h" #include "Message/Communicate.h" @@ -123,6 +124,11 @@ void DMC::resetComponents(xmlNodePtr cur) app_log()<<"Using DMCUpdatePbyPL2VMC\n"; Movers[ip] = new DMCUpdatePbyPL2VMC(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); } + else if(!do_vmc && do_L2) + { + app_log()<<"Using DMCUpdatePbyPL2\n"; + Movers[ip] = new DMCUpdatePbyPL2(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); + } Movers[ip]->put(cur); Movers[ip]->resetRun(branchEngine, estimatorClones[ip], traceClones[ip]); Movers[ip]->initWalkersForPbyP(W.begin() + wPerNode[ip], W.begin() + wPerNode[ip + 1]); @@ -212,6 +218,11 @@ void DMC::resetUpdateEngines() app_log()<<"Using DMCUpdatePbyPL2VMC\n"; Movers[ip] = new DMCUpdatePbyPL2VMC(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); } + else if(!do_vmc && do_L2) + { + app_log()<<"Using DMCUpdatePbyPL2\n"; + Movers[ip] = new DMCUpdatePbyPL2(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); + } Movers[ip]->put(qmcNode); Movers[ip]->resetRun(branchEngine, estimatorClones[ip], traceClones[ip]); Movers[ip]->initWalkersForPbyP(W.begin() + wPerNode[ip], W.begin() + wPerNode[ip + 1]); diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp index 4f2f6af581..37facb93dc 100644 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp @@ -30,12 +30,6 @@ typedef int TraceManager; namespace qmcplusplus { -TimerNameList_t DMCTimerNames = {{DMC_buffer, "DMCUpdatePbyP::Buffer"}, - {DMC_movePbyP, "DMCUpdatePbyP::movePbyP"}, - {DMC_hamiltonian, "DMCUpdatePbyP::Hamiltonian"}, - {DMC_collectables, "DMCUpdatePbyP::Collectables"}, - {DMC_tmoves, "DMCUpdatePbyP::Tmoves"}}; - /// Constructor. DMCUpdatePbyPL2::DMCUpdatePbyPL2(MCWalkerConfiguration& w, From 7e5bbd5470e8ee88b50f9c8a6c62d00b8d3aed61 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Thu, 11 Apr 2019 10:27:03 -0400 Subject: [PATCH 15/31] incorporate L2 adjustments into DMC projector --- src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp | 78 ++++++++++++++++++++++---- 1 file changed, 68 insertions(+), 10 deletions(-) diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp index 37facb93dc..899d6dfb40 100644 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp @@ -61,29 +61,87 @@ void DMCUpdatePbyPL2::advanceWalker(Walker_t& thisWalker, bool recompute) RealType rr_proposed = 0.0; RealType rr_accepted = 0.0; RealType gf_acc = 1.0; + mPosType K; + mTensorType D; + mTensorType Dchol; + PosType Ktmp; + TensorType Dtmp; + bool L2_proj = H.has_L2(); + if(L2_proj) + { + Ktmp = 0.0; + Dtmp = 0.0; + for(int d=0;dstart(); for (int ig = 0; ig < W.groups(); ++ig) //loop over species { RealType tauovermass = Tau * MassInvS[ig]; RealType oneover2tau = 0.5 / (tauovermass); RealType sqrttau = std::sqrt(tauovermass); + RealType rr; for (int iat = W.first(ig); iat < W.last(ig); ++iat) { W.setActive(iat); //get the displacement GradType grad_iat = Psi.evalGrad(W, iat); mPosType dr; - getScaledDrift(tauovermass, grad_iat, dr); - dr += sqrttau * deltaR[iat]; - RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]); - rr_proposed += rr; - if (rr > m_r2max) + mPosType dr_diff = deltaR[iat]; + if(!L2_proj) // normal projector { - ++nRejectTemp; - continue; + getScaledDrift(tauovermass, grad_iat, dr); + dr += sqrttau * dr_diff; + rr = tauovermass * dot(dr_diff, dr_diff); + rr_proposed += rr; + if (rr > m_r2max) + { + ++nRejectTemp; + continue; + } + if (!W.makeMoveAndCheck(iat, dr)) + continue; + } + else // projector including L2 potential + { + // do a fake move (zero distance) + // this ensures the temporary distance data is correct + // will need to remove this later, but requires reimplementation of computeL2DK + dr = 0.0; + if (!W.makeMoveAndCheck(iat, dr)) + continue; + + H.computeL2DK(W,iat,Dtmp,Ktmp); + D = Dtmp; // upcast for mixed precision + K = Ktmp; + getScaledDriftL2(tauovermass,grad_iat,D,K,dr); + + W.rejectMove(iat); + rr = tauovermass * dot(dr_diff, dr_diff); + rr_proposed += rr; + if (rr > m_r2max) + { + ++nRejectTemp; + continue; + } + + // move with just drift to update distance tables + if (!W.makeMoveAndCheck(iat, dr)) + continue; + + // compute diffusion step + H.computeL2D(W,iat,Dtmp); + D = Dtmp; // upcast for mixed precision + Dchol = cholesky(D); + dr_diff = dot(Dchol,dr_diff); + dr += sqrttau * dr_diff; + + // reverse the intermediate drift move + W.rejectMove(iat); + // move with drift and diffusion together + if (!W.makeMoveAndCheck(iat, dr)) + continue; } - if (!W.makeMoveAndCheck(iat, dr)) - continue; RealType ratio = Psi.ratioGrad(W, iat, grad_iat); //node is crossed reject the move if (branchEngine->phaseChanged(Psi.getPhaseDiff())) @@ -95,7 +153,7 @@ void DMCUpdatePbyPL2::advanceWalker(Walker_t& thisWalker, bool recompute) } else { - EstimatorRealType logGf = -0.5 * dot(deltaR[iat], deltaR[iat]); + EstimatorRealType logGf = -0.5 * dot(dr_diff, dr_diff); //Use the force of the particle iat getScaledDrift(tauovermass, grad_iat, dr); dr = W.R[iat] - W.activePos - dr; From 5eacfbc5c9940db9982cd18dbc8345faa9834feb Mon Sep 17 00:00:00 2001 From: Chandler Bennett <8gb@psi2.ornl.gov> Date: Tue, 6 Oct 2020 21:40:14 -0400 Subject: [PATCH 16/31] Changing to nrule 7 --- src/QMCHamiltonians/ECPComponentBuilder.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/QMCHamiltonians/ECPComponentBuilder.cpp b/src/QMCHamiltonians/ECPComponentBuilder.cpp index 8b930a0983..f9137f41e5 100644 --- a/src/QMCHamiltonians/ECPComponentBuilder.cpp +++ b/src/QMCHamiltonians/ECPComponentBuilder.cpp @@ -34,7 +34,7 @@ ECPComponentBuilder::ECPComponentBuilder(const std::string& aname, Communicate* AtomicNumber(0), Zeff(0), Species(aname), - Nrule(4), + Nrule(7), grid_global(0), pp_loc(0), pp_nonloc(0), From 82cf0bb245440f6c13b8d439a16ff65bc4036ad3 Mon Sep 17 00:00:00 2001 From: "M. Chandler Bennett" Date: Tue, 27 Oct 2020 09:08:21 -0400 Subject: [PATCH 17/31] Changing to nrule 4 --- src/QMCHamiltonians/ECPComponentBuilder.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/QMCHamiltonians/ECPComponentBuilder.cpp b/src/QMCHamiltonians/ECPComponentBuilder.cpp index f9137f41e5..8b930a0983 100644 --- a/src/QMCHamiltonians/ECPComponentBuilder.cpp +++ b/src/QMCHamiltonians/ECPComponentBuilder.cpp @@ -34,7 +34,7 @@ ECPComponentBuilder::ECPComponentBuilder(const std::string& aname, Communicate* AtomicNumber(0), Zeff(0), Species(aname), - Nrule(7), + Nrule(4), grid_global(0), pp_loc(0), pp_nonloc(0), From 4a9c94ed1addea2698390e6bd519c319ced3a850 Mon Sep 17 00:00:00 2001 From: "M. Chandler Bennett" Date: Tue, 27 Oct 2020 15:56:09 -0400 Subject: [PATCH 18/31] More merging --- src/QMCDrivers/CMakeLists.txt | 2 - src/QMCDrivers/DMC/DMC.cpp | 2 +- src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp | 280 ---------------------- src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp | 221 ----------------- src/QMCHamiltonians/L2Potential.cpp | 106 ++++---- src/QMCHamiltonians/QMCHamiltonian.cpp | 2 +- src/QMCHamiltonians/QMCHamiltonian.h | 1 - 7 files changed, 55 insertions(+), 559 deletions(-) delete mode 100644 src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp delete mode 100644 src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp diff --git a/src/QMCDrivers/CMakeLists.txt b/src/QMCDrivers/CMakeLists.txt index b96878b458..c58f745de3 100644 --- a/src/QMCDrivers/CMakeLists.txt +++ b/src/QMCDrivers/CMakeLists.txt @@ -60,8 +60,6 @@ SET(QMCDRIVERS DMC/DMC.cpp DMC/DMCUpdateAll.cpp DMC/DMCUpdatePbyPFast.cpp - DMC/DMCUpdatePbyPVMC.cpp - DMC/DMCUpdatePbyPL2VMC.cpp DMC/DMCUpdatePbyPL2.cpp DMC/DMCFactory.cpp DMC/DMCFactoryNew.cpp diff --git a/src/QMCDrivers/DMC/DMC.cpp b/src/QMCDrivers/DMC/DMC.cpp index 5aeab4d839..a6dd218529 100644 --- a/src/QMCDrivers/DMC/DMC.cpp +++ b/src/QMCDrivers/DMC/DMC.cpp @@ -51,7 +51,7 @@ DMC::DMC(MCWalkerConfiguration& w, KillNodeCrossing(0), BranchInterval(-1), vmc("no"), - L2("no") + L2("no"), Reconfiguration("no"), mover_MaxAge(-1) { diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp deleted file mode 100644 index 5fdca8ecbb..0000000000 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.cpp +++ /dev/null @@ -1,280 +0,0 @@ -////////////////////////////////////////////////////////////////////////////////////// -// This file is distributed under the University of Illinois/NCSA Open Source License. -// See LICENSE file in top directory for details. -// -// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. -// -// File developed by: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign -// Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign -// Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory -// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory -// -// File created by: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign -////////////////////////////////////////////////////////////////////////////////////// - - -#include "QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h" -#include "Particle/MCWalkerConfiguration.h" -#include "Particle/DistanceTable.h" -#include "Particle/HDFWalkerIO.h" -#include "ParticleBase/ParticleUtility.h" -#include "ParticleBase/RandomSeqGenerator.h" -#include "QMCDrivers/DriftOperators.h" -#if !defined(REMOVE_TRACEMANAGER) -#include "Estimators/TraceManager.h" -#else -typedef int TraceManager; -#endif -//#define TEST_INNERBRANCH -#include "QMCDrivers/DMC/DMCUpdatePbyP.h" - - -namespace qmcplusplus -{ -//TimerNameList_t DMCTimerNames = {{DMC_buffer, "DMCUpdatePbyP::Buffer"}, -// {DMC_movePbyP, "DMCUpdatePbyP::movePbyP"}, -// {DMC_hamiltonian, "DMCUpdatePbyP::Hamiltonian"}, -// {DMC_collectables, "DMCUpdatePbyP::Collectables"}, -// {DMC_tmoves, "DMCUpdatePbyP::Tmoves"}}; - - -/// Constructor. -DMCUpdatePbyPL2VMC::DMCUpdatePbyPL2VMC(MCWalkerConfiguration& w, - TrialWaveFunction& psi, - QMCHamiltonian& h, - RandomGenerator_t& rg) - : QMCUpdateBase(w, psi, h, rg) -{ - setup_timers(myTimers, DMCTimerNames, timer_level_medium); -} - -/// destructor -DMCUpdatePbyPL2VMC::~DMCUpdatePbyPL2VMC() {} - -void DMCUpdatePbyPL2VMC::advanceWalker(Walker_t& thisWalker, bool recompute) -{ - bool accept_reject=false; - - myTimers[DMC_buffer]->start(); - Walker_t::WFBuffer_t& w_buffer(thisWalker.DataSet); - W.loadWalker(thisWalker, true); - Psi.copyFromBuffer(W, w_buffer); - myTimers[DMC_buffer]->stop(); - //create a 3N-Dimensional Gaussian with variance=1 - makeGaussRandomWithEngine(deltaR, RandomGen); - int nAcceptTemp(0); - int nRejectTemp(0); - //copy the old energy and scale factor of drift - EstimatorRealType eold(thisWalker.Properties(LOCALENERGY)); - EstimatorRealType enew(eold); - RealType rr_proposed = 0.0; - RealType rr_accepted = 0.0; - RealType gf_acc = 1.0; - mPosType K; - mTensorType D; - mTensorType Dchol; - PosType Ktmp; - TensorType Dtmp; - bool L2_proj = H.has_L2(); - if(L2_proj) - { - Ktmp = 0.0; - Dtmp = 0.0; - for(int d=0;dstart(); - - // VMC directly from sampling, force makeMoveAndCheck to always take action and return true - if(!accept_reject) - W.UseBoundBox=false; - - for (int ig = 0; ig < W.groups(); ++ig) //loop over species - { - RealType tauovermass = Tau * MassInvS[ig]; - RealType oneover2tau = 0.5 / (tauovermass); - RealType sqrttau = std::sqrt(tauovermass); - RealType rr; - for (int iat = W.first(ig); iat < W.last(ig); ++iat) - { - W.setActive(iat); - //get the displacement - GradType grad_iat = Psi.evalGrad(W, iat); - mPosType dr; - mPosType dr_diff = deltaR[iat]; - // VMC directly from sampling, scaled drift is OK - if(!L2_proj) // normal projector - { - getScaledDrift(tauovermass, grad_iat, dr); - dr += sqrttau * dr_diff; - - rr = tauovermass * dot(dr_diff, dr_diff); - rr_proposed += rr; - // VMC directly from sampling, no accept/reject - if(accept_reject) - if (rr > m_r2max) - { - ++nRejectTemp; - continue; - } - if (!W.makeMoveAndCheck(iat, dr)) - continue; - } - else // projector including L2 potential - { - // do a fake move (zero distance) - // this ensures the temporary distance data is correct - // will need to remove this later, but requires reimplementation of computeL2DK - dr = 0.0; - if (!W.makeMoveAndCheck(iat, dr)) - continue; - - H.computeL2DK(W,iat,Dtmp,Ktmp); - D = Dtmp; // upcast for mixed precision - K = Ktmp; - getScaledDriftL2(tauovermass,grad_iat,D,K,dr); - - W.rejectMove(iat); - rr = tauovermass * dot(dr_diff, dr_diff); - rr_proposed += rr; - // VMC directly from sampling, no accept/reject - if(accept_reject) - if (rr > m_r2max) - { - ++nRejectTemp; - continue; - } - - // move with just drift to update distance tables - if (!W.makeMoveAndCheck(iat, dr)) - continue; - - // compute diffusion step - H.computeL2D(W,iat,Dtmp); - D = Dtmp; // upcast for mixed precision - Dchol = cholesky(D); - dr_diff = dot(Dchol,dr_diff); - dr += sqrttau * dr_diff; - - // reverse the intermediate drift move - W.rejectMove(iat); - // move with drift and diffusion together - if (!W.makeMoveAndCheck(iat, dr)) - continue; - - } - RealType ratio = Psi.ratioGrad(W, iat, grad_iat); - - // VMC directly from sampling, no accept/reject (i.e. always accept) - if(!accept_reject) - { - ++nAcceptTemp; - Psi.acceptMove(W, iat); - W.acceptMove(iat); - rr_accepted += rr; - gf_acc *= 1.0; //acceptance ratio is 1.0 - } - else - { - //node is crossed reject the move - //if(Psi.getPhase() > std::numeric_limits::epsilon()) - //if(branchEngine->phaseChanged(Psi.getPhase(),thisWalker.Properties(SIGN))) - if (branchEngine->phaseChanged(Psi.getPhaseDiff())) - { - ++nRejectTemp; - ++nNodeCrossing; - W.rejectMove(iat); - Psi.rejectMove(iat); - } - else - { - EstimatorRealType logGf = -0.5 * dot(dr_diff, dr_diff); - //Use the force of the particle iat - //RealType scale=getDriftScale(m_tauovermass,grad_iat); - //dr = W.R[iat]-W.activePos-scale*real(grad_iat); - getScaledDrift(tauovermass, grad_iat, dr); - dr = W.R[iat] - W.activePos - dr; - EstimatorRealType logGb = -oneover2tau * dot(dr, dr); - RealType prob = ratio * ratio * std::exp(logGb - logGf); - if (RandomGen() < prob) - { - ++nAcceptTemp; - Psi.acceptMove(W, iat); - W.acceptMove(iat); - rr_accepted += rr; - gf_acc *= prob; //accumulate the ratio - } - else - { - ++nRejectTemp; - W.rejectMove(iat); - Psi.rejectMove(iat); - } - } - } - } - } - Psi.completeUpdates(); - W.donePbyP(); - myTimers[DMC_movePbyP]->stop(); - - if (nAcceptTemp > 0) - { - //need to overwrite the walker properties - myTimers[DMC_buffer]->start(); - thisWalker.Age = 0; - RealType logpsi = Psi.updateBuffer(W, w_buffer, recompute); - W.saveWalker(thisWalker); - myTimers[DMC_buffer]->stop(); - myTimers[DMC_hamiltonian]->start(); - enew = H.evaluateWithToperator(W); - myTimers[DMC_hamiltonian]->stop(); - thisWalker.resetProperty(logpsi, Psi.getPhase(), enew, rr_accepted, rr_proposed, 1.0); - //thisWalker.Weight *= branchEngine->branchWeight(enew, eold); - thisWalker.Weight *= 1.0; - myTimers[DMC_collectables]->start(); - H.auxHevaluate(W, thisWalker); - H.saveProperty(thisWalker.getPropertyBase()); - myTimers[DMC_collectables]->stop(); - } - else - { - //all moves are rejected: does not happen normally with reasonable wavefunctions - thisWalker.Age++; - thisWalker.Properties(R2ACCEPTED) = 0.0; - //weight is set to 0 for traces - // consistent w/ no evaluate/auxHevaluate - RealType wtmp = thisWalker.Weight; - thisWalker.Weight = 0.0; - H.rejectedMove(W, thisWalker); - thisWalker.Weight = wtmp; - ++nAllRejected; - enew = eold; //copy back old energy - gf_acc = 1.0; - //thisWalker.Weight *= branchEngine->branchWeight(enew, eold); - thisWalker.Weight *= 1.0; - } -#if !defined(REMOVE_TRACEMANAGER) - Traces->buffer_sample(W.current_step); -#endif - // VMC directly from sampling, no T-moves - //myTimers[DMC_tmoves]->start(); - //const int NonLocalMoveAcceptedTemp = H.makeNonLocalMoves(W); - //if (NonLocalMoveAcceptedTemp > 0) - //{ - // RealType logpsi = Psi.updateBuffer(W, w_buffer, false); - // // debugging lines - // //W.update(true); - // //RealType logpsi2 = Psi.evaluateLog(W); - // //if(logpsi!=logpsi2) std::cout << " logpsi " << logpsi << " logps2i " << logpsi2 << " diff " << logpsi2-logpsi << std::endl; - // W.saveWalker(thisWalker); - // NonLocalMoveAccepted += NonLocalMoveAcceptedTemp; - //} - //myTimers[DMC_tmoves]->stop(); - nAccept += nAcceptTemp; - nReject += nRejectTemp; - - setMultiplicity(thisWalker); -} - -} // namespace qmcplusplus diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp deleted file mode 100644 index 5f249fe584..0000000000 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.cpp +++ /dev/null @@ -1,221 +0,0 @@ -////////////////////////////////////////////////////////////////////////////////////// -// This file is distributed under the University of Illinois/NCSA Open Source License. -// See LICENSE file in top directory for details. -// -// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. -// -// File developed by: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign -// Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign -// Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory -// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory -// -// File created by: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign -////////////////////////////////////////////////////////////////////////////////////// - - -#include "QMCDrivers/DMC/DMCUpdatePbyPVMC.h" -#include "Particle/MCWalkerConfiguration.h" -#include "Particle/DistanceTable.h" -#include "Particle/HDFWalkerIO.h" -#include "ParticleBase/ParticleUtility.h" -#include "ParticleBase/RandomSeqGenerator.h" -#include "QMCDrivers/DriftOperators.h" -#if !defined(REMOVE_TRACEMANAGER) -#include "Estimators/TraceManager.h" -#else -typedef int TraceManager; -#endif -//#define TEST_INNERBRANCH -#include "QMCDrivers/DMC/DMCUpdatePbyP.h" - - -namespace qmcplusplus -{ -//TimerNameList_t DMCTimerNames = {{DMC_buffer, "DMCUpdatePbyP::Buffer"}, -// {DMC_movePbyP, "DMCUpdatePbyP::movePbyP"}, -// {DMC_hamiltonian, "DMCUpdatePbyP::Hamiltonian"}, -// {DMC_collectables, "DMCUpdatePbyP::Collectables"}, -// {DMC_tmoves, "DMCUpdatePbyP::Tmoves"}}; - - -/// Constructor. -DMCUpdatePbyPVMC::DMCUpdatePbyPVMC(MCWalkerConfiguration& w, - TrialWaveFunction& psi, - QMCHamiltonian& h, - RandomGenerator_t& rg) - : QMCUpdateBase(w, psi, h, rg) -{ - setup_timers(myTimers, DMCTimerNames, timer_level_medium); -} - -/// destructor -DMCUpdatePbyPVMC::~DMCUpdatePbyPVMC() {} - -void DMCUpdatePbyPVMC::advanceWalker(Walker_t& thisWalker, bool recompute) -{ - bool accept_reject=false; - - myTimers[DMC_buffer]->start(); - Walker_t::WFBuffer_t& w_buffer(thisWalker.DataSet); - W.loadWalker(thisWalker, true); - Psi.copyFromBuffer(W, w_buffer); - myTimers[DMC_buffer]->stop(); - //create a 3N-Dimensional Gaussian with variance=1 - makeGaussRandomWithEngine(deltaR, RandomGen); - int nAcceptTemp(0); - int nRejectTemp(0); - //copy the old energy and scale factor of drift - EstimatorRealType eold(thisWalker.Properties(LOCALENERGY)); - EstimatorRealType enew(eold); - RealType rr_proposed = 0.0; - RealType rr_accepted = 0.0; - RealType gf_acc = 1.0; - myTimers[DMC_movePbyP]->start(); - for (int ig = 0; ig < W.groups(); ++ig) //loop over species - { - RealType tauovermass = Tau * MassInvS[ig]; - RealType oneover2tau = 0.5 / (tauovermass); - RealType sqrttau = std::sqrt(tauovermass); - for (int iat = W.first(ig); iat < W.last(ig); ++iat) - { - W.setActive(iat); - //get the displacement - GradType grad_iat = Psi.evalGrad(W, iat); - mPosType dr; - // VMC directly from sampling, use bare unscaled drift - //if(accept_reject) - getScaledDrift(tauovermass, grad_iat, dr); - //else - // getUnscaledDrift(tauovermass, grad_iat, dr); - dr += sqrttau * deltaR[iat]; - //RealType rr=dot(dr,dr); - RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]); - rr_proposed += rr; - // VMC directly from sampling, no accept/reject - if(accept_reject) - if (rr > m_r2max) - { - ++nRejectTemp; - continue; - } - - // VMC directly from sampling, force makeMoveAndCheck to always take action and return true - if(!accept_reject) - W.UseBoundBox=false; - if (!W.makeMoveAndCheck(iat, dr)) - continue; - RealType ratio = Psi.ratioGrad(W, iat, grad_iat); - - // VMC directly from sampling, no accept/reject (i.e. always accept) - if(!accept_reject) - { - ++nAcceptTemp; - Psi.acceptMove(W, iat); - W.acceptMove(iat); - rr_accepted += rr; - gf_acc *= 1.0; //acceptance ratio is 1.0 - } - else - { - //node is crossed reject the move - //if(Psi.getPhase() > std::numeric_limits::epsilon()) - //if(branchEngine->phaseChanged(Psi.getPhase(),thisWalker.Properties(SIGN))) - if (branchEngine->phaseChanged(Psi.getPhaseDiff())) - { - ++nRejectTemp; - ++nNodeCrossing; - W.rejectMove(iat); - Psi.rejectMove(iat); - } - else - { - EstimatorRealType logGf = -0.5 * dot(deltaR[iat], deltaR[iat]); - //Use the force of the particle iat - //RealType scale=getDriftScale(m_tauovermass,grad_iat); - //dr = W.R[iat]-W.activePos-scale*real(grad_iat); - getScaledDrift(tauovermass, grad_iat, dr); - dr = W.R[iat] - W.activePos - dr; - EstimatorRealType logGb = -oneover2tau * dot(dr, dr); - RealType prob = ratio * ratio * std::exp(logGb - logGf); - if (RandomGen() < prob) - { - ++nAcceptTemp; - Psi.acceptMove(W, iat); - W.acceptMove(iat); - rr_accepted += rr; - gf_acc *= prob; //accumulate the ratio - } - else - { - ++nRejectTemp; - W.rejectMove(iat); - Psi.rejectMove(iat); - } - } - } - } - } - Psi.completeUpdates(); - W.donePbyP(); - myTimers[DMC_movePbyP]->stop(); - - if (nAcceptTemp > 0) - { - //need to overwrite the walker properties - myTimers[DMC_buffer]->start(); - thisWalker.Age = 0; - RealType logpsi = Psi.updateBuffer(W, w_buffer, recompute); - W.saveWalker(thisWalker); - myTimers[DMC_buffer]->stop(); - myTimers[DMC_hamiltonian]->start(); - enew = H.evaluateWithToperator(W); - myTimers[DMC_hamiltonian]->stop(); - thisWalker.resetProperty(logpsi, Psi.getPhase(), enew, rr_accepted, rr_proposed, 1.0); - //thisWalker.Weight *= branchEngine->branchWeight(enew, eold); - thisWalker.Weight *= 1.0; - myTimers[DMC_collectables]->start(); - H.auxHevaluate(W, thisWalker); - H.saveProperty(thisWalker.getPropertyBase()); - myTimers[DMC_collectables]->stop(); - } - else - { - //all moves are rejected: does not happen normally with reasonable wavefunctions - thisWalker.Age++; - thisWalker.Properties(R2ACCEPTED) = 0.0; - //weight is set to 0 for traces - // consistent w/ no evaluate/auxHevaluate - RealType wtmp = thisWalker.Weight; - thisWalker.Weight = 0.0; - H.rejectedMove(W, thisWalker); - thisWalker.Weight = wtmp; - ++nAllRejected; - enew = eold; //copy back old energy - gf_acc = 1.0; - //thisWalker.Weight *= branchEngine->branchWeight(enew, eold); - thisWalker.Weight *= 1.0; - } -#if !defined(REMOVE_TRACEMANAGER) - Traces->buffer_sample(W.current_step); -#endif - // VMC directly from sampling, no T-moves - //myTimers[DMC_tmoves]->start(); - //const int NonLocalMoveAcceptedTemp = H.makeNonLocalMoves(W); - //if (NonLocalMoveAcceptedTemp > 0) - //{ - // RealType logpsi = Psi.updateBuffer(W, w_buffer, false); - // // debugging lines - // //W.update(true); - // //RealType logpsi2 = Psi.evaluateLog(W); - // //if(logpsi!=logpsi2) std::cout << " logpsi " << logpsi << " logps2i " << logpsi2 << " diff " << logpsi2-logpsi << std::endl; - // W.saveWalker(thisWalker); - // NonLocalMoveAccepted += NonLocalMoveAcceptedTemp; - //} - //myTimers[DMC_tmoves]->stop(); - nAccept += nAcceptTemp; - nReject += nRejectTemp; - - setMultiplicity(thisWalker); -} - -} // namespace qmcplusplus diff --git a/src/QMCHamiltonians/L2Potential.cpp b/src/QMCHamiltonians/L2Potential.cpp index 0c1e43b879..cf008109bc 100644 --- a/src/QMCHamiltonians/L2Potential.cpp +++ b/src/QMCHamiltonians/L2Potential.cpp @@ -104,19 +104,19 @@ void L2Potential::evaluateDK(ParticleSet& P, int iel, TensorType& D, PosType& K) D = 0.0; D.diagonal(1.0); - const DistanceTableData& d_table(*P.DistTables[myTableIndex]); + const DistanceTableData& d_table(P.getDistTable(myTableIndex)); - if (d_table.DTType == DT_SOA) - { + //if (d_table.DTType == DT_SOA) + //{ for (int iat = 0; iat < NumIons; iat++) { L2RadialPotential* ppot = PP[iat]; if (ppot == nullptr) continue; - RealType r = d_table.Temp_r[iat]; + RealType r = d_table.getTempDists()[iat]; if (r < ppot->rcut) { - PosType rv = d_table.Temp_dr[iat]; + PosType rv = d_table.getTempDispls()[iat]; RealType vL2 = ppot->evaluate(r); K += 2*rv*vL2; for (int i = 0; i < DIM; ++i) @@ -126,28 +126,28 @@ void L2Potential::evaluateDK(ParticleSet& P, int iel, TensorType& D, PosType& K) D(i,j) -= 2*vL2*rv[i]*rv[j]; } } - } - else - { - for (int iat = 0; iat < NumIons; iat++) - { - L2RadialPotential* ppot = PP[iat]; - if (ppot == nullptr) - continue; - RealType r = d_table.Temp[iat].r1; - if (r < ppot->rcut) - { - PosType rv = d_table.Temp[iat].dr1; - RealType vL2 = ppot->evaluate(r); - K += 2*rv*vL2; - for (int i = 0; i < DIM; ++i) - D(i,i) += 2*vL2*r*r; - for (int i = 0; i < DIM; ++i) - for (int j = 0; j < DIM; ++j) - D(i,j) -= 2*vL2*rv[i]*rv[j]; - } - } - } + //} + //else + //{ + // for (int iat = 0; iat < NumIons; iat++) + // { + // L2RadialPotential* ppot = PP[iat]; + // if (ppot == nullptr) + // continue; + // RealType r = d_table.Temp[iat].r1; + // if (r < ppot->rcut) + // { + // PosType rv = d_table.Temp[iat].dr1; + // RealType vL2 = ppot->evaluate(r); + // K += 2*rv*vL2; + // for (int i = 0; i < DIM; ++i) + // D(i,i) += 2*vL2*r*r; + // for (int i = 0; i < DIM; ++i) + // for (int j = 0; j < DIM; ++j) + // D(i,j) -= 2*vL2*rv[i]*rv[j]; + // } + // } + //} } @@ -156,39 +156,19 @@ void L2Potential::evaluateD(ParticleSet& P, int iel, TensorType& D) D = 0.0; D.diagonal(1.0); - const DistanceTableData& d_table(*P.DistTables[myTableIndex]); + const DistanceTableData& d_table(P.getDistTable(myTableIndex)); - if (d_table.DTType == DT_SOA) - { - for (int iat = 0; iat < NumIons; iat++) - { - L2RadialPotential* ppot = PP[iat]; - if (ppot == nullptr) - continue; - RealType r = d_table.Temp_r[iat]; - if (r < ppot->rcut) - { - PosType rv = d_table.Temp_dr[iat]; - RealType vL2 = ppot->evaluate(r); - for (int i = 0; i < DIM; ++i) - D(i,i) += 2*vL2*r*r; - for (int i = 0; i < DIM; ++i) - for (int j = 0; j < DIM; ++j) - D(i,j) -= 2*vL2*rv[i]*rv[j]; - } - } - } - else - { + //if (d_table.DTType == DT_SOA) + //{ for (int iat = 0; iat < NumIons; iat++) { L2RadialPotential* ppot = PP[iat]; if (ppot == nullptr) continue; - RealType r = d_table.Temp[iat].r1; + RealType r = d_table.getTempDists()[iat]; if (r < ppot->rcut) { - PosType rv = d_table.Temp[iat].dr1; + PosType rv = d_table.getTempDispls()[iat]; RealType vL2 = ppot->evaluate(r); for (int i = 0; i < DIM; ++i) D(i,i) += 2*vL2*r*r; @@ -197,7 +177,27 @@ void L2Potential::evaluateD(ParticleSet& P, int iel, TensorType& D) D(i,j) -= 2*vL2*rv[i]*rv[j]; } } - } + //} + //else + //{ + // for (int iat = 0; iat < NumIons; iat++) + // { + // L2RadialPotential* ppot = PP[iat]; + // if (ppot == nullptr) + // continue; + // RealType r = d_table.Temp[iat].r1; + // if (r < ppot->rcut) + // { + // PosType rv = d_table.Temp[iat].dr1; + // RealType vL2 = ppot->evaluate(r); + // for (int i = 0; i < DIM; ++i) + // D(i,i) += 2*vL2*r*r; + // for (int i = 0; i < DIM; ++i) + // for (int j = 0; j < DIM; ++j) + // D(i,j) -= 2*vL2*rv[i]*rv[j]; + // } + // } + //} } diff --git a/src/QMCHamiltonians/QMCHamiltonian.cpp b/src/QMCHamiltonians/QMCHamiltonian.cpp index 74f1af69ed..6ef6676349 100644 --- a/src/QMCHamiltonians/QMCHamiltonian.cpp +++ b/src/QMCHamiltonians/QMCHamiltonian.cpp @@ -33,7 +33,7 @@ namespace qmcplusplus QMCHamiltonian::QMCHamiltonian(const std::string& aname) : myIndex(0), numCollectables(0), - l2_ptr(nullptr) + l2_ptr(nullptr), myName(aname), nlpp_ptr(nullptr), ham_timer_(timer_manager.createTimer("Hamiltonian:" + aname, timer_level_medium)) diff --git a/src/QMCHamiltonians/QMCHamiltonian.h b/src/QMCHamiltonians/QMCHamiltonian.h index b034d8b3dd..455e554e49 100644 --- a/src/QMCHamiltonians/QMCHamiltonian.h +++ b/src/QMCHamiltonians/QMCHamiltonian.h @@ -19,7 +19,6 @@ */ #ifndef QMCPLUSPLUS_HAMILTONIAN_H #define QMCPLUSPLUS_HAMILTONIAN_H -#include #include "QMCHamiltonians/NonLocalECPotential.h" #include "QMCHamiltonians/L2Potential.h" #include "Configuration.h" From e77871f42c85429b26f6134174aea2b72100fb48 Mon Sep 17 00:00:00 2001 From: "M. Chandler Bennett" Date: Thu, 29 Oct 2020 09:55:13 -0400 Subject: [PATCH 19/31] Final merge before PR to Jaron --- src/QMCDrivers/DMC/DMC.cpp | 88 +------------------------- src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp | 29 +++++---- src/QMCDrivers/DMC/DMCUpdatePbyPL2.h | 4 +- 3 files changed, 20 insertions(+), 101 deletions(-) diff --git a/src/QMCDrivers/DMC/DMC.cpp b/src/QMCDrivers/DMC/DMC.cpp index a6dd218529..584c4fe358 100644 --- a/src/QMCDrivers/DMC/DMC.cpp +++ b/src/QMCDrivers/DMC/DMC.cpp @@ -64,88 +64,12 @@ DMC::DMC(MCWalkerConfiguration& w, m_param.add(NonLocalMove, "nonlocalmoves", "string"); m_param.add(mover_MaxAge, "MaxAge", "double"); //DMC overwrites ConstPopulation - ConstPopulation = false; + //ConstPopulation = false; m_param.add(vmc,"vmc","string"); m_param.add(L2,"L2","string"); } -void DMC::resetComponents(xmlNodePtr cur) -{ - qmcNode = cur; - m_param.put(cur); - put(cur); - //app_log()<<"DMC::resetComponents"<< std::endl; - Estimators->reset(); - int nw_multi = branchEngine->resetRun(cur); - if (nw_multi > 1) - { - app_log() << " Current population " << W.getActiveWalkers() << " " << W.getGlobalNumWalkers() << std::endl; - app_log() << " The target population has changed. Multiply walkers by " << nw_multi << std::endl; - W.createWalkers((nw_multi - 1) * W.getActiveWalkers()); - setWalkerOffsets(); - FairDivideLow(W.getActiveWalkers(), NumThreads, wPerNode); - app_log() << " New population " << W.getActiveWalkers() << " per task total =" << W.getGlobalNumWalkers() - << std::endl; - } - branchEngine->checkParameters(W); - //delete Movers[0]; - for (int ip = 0; ip < NumThreads; ++ip) - { - delete Movers[ip]; - delete estimatorClones[ip]; - estimatorClones[ip] = new EstimatorManagerBase(*Estimators); - estimatorClones[ip]->setCollectionMode(false); -#if !defined(REMOVE_TRACEMANAGER) - delete traceClones[ip]; - traceClones[ip] = Traces->makeClone(); -#endif - } -#pragma omp parallel for - for (int ip = 0; ip < NumThreads; ++ip) - { - if (QMCDriverMode[QMC_UPDATE_MODE]) - { - bool do_vmc = vmc=="yes"; - bool do_L2 = L2=="yes"; - if(!do_vmc && !do_L2) - { - app_log()<<"Using DMCUpdatePbyPWithRejectionFast\n"; - Movers[ip] = new DMCUpdatePbyPWithRejectionFast(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); - } - else if(do_vmc && !do_L2) - { - app_log()<<"Using DMCUpdatePbyPVMC\n"; - Movers[ip] = new DMCUpdatePbyPVMC(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); - } - else if(do_vmc && do_L2) - { - app_log()<<"Using DMCUpdatePbyPL2VMC\n"; - Movers[ip] = new DMCUpdatePbyPL2VMC(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); - } - else if(!do_vmc && do_L2) - { - app_log()<<"Using DMCUpdatePbyPL2\n"; - Movers[ip] = new DMCUpdatePbyPL2(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); - } - Movers[ip]->put(cur); - Movers[ip]->resetRun(branchEngine, estimatorClones[ip], traceClones[ip]); - Movers[ip]->initWalkersForPbyP(W.begin() + wPerNode[ip], W.begin() + wPerNode[ip + 1]); - } - else - { - if (KillNodeCrossing) - Movers[ip] = new DMCUpdateAllWithKill(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); - else - Movers[ip] = new DMCUpdateAllWithRejection(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); - Movers[ip]->put(cur); - Movers[ip]->resetRun(branchEngine, estimatorClones[ip], traceClones[ip]); - Movers[ip]->initWalkers(W.begin() + wPerNode[ip], W.begin() + wPerNode[ip + 1]); - } - } -} - - void DMC::resetUpdateEngines() { ReportEngine PRE("DMC", "resetUpdateEngines"); @@ -232,16 +156,6 @@ void DMC::resetUpdateEngines() app_log()<<"Using DMCUpdatePbyPWithRejectionFast\n"; Movers[ip] = new DMCUpdatePbyPWithRejectionFast(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); } - else if(do_vmc && !do_L2) - { - app_log()<<"Using DMCUpdatePbyPVMC\n"; - Movers[ip] = new DMCUpdatePbyPVMC(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); - } - else if(do_vmc && do_L2) - { - app_log()<<"Using DMCUpdatePbyPL2VMC\n"; - Movers[ip] = new DMCUpdatePbyPL2VMC(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); - } else if(!do_vmc && do_L2) { app_log()<<"Using DMCUpdatePbyPL2\n"; diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp index 899d6dfb40..9669a17db6 100644 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp @@ -15,7 +15,7 @@ #include "QMCDrivers/DMC/DMCUpdatePbyPL2.h" #include "Particle/MCWalkerConfiguration.h" -#include "Particle/DistanceTable.h" +// #include "Particle/DistanceTable.h" #include "Particle/HDFWalkerIO.h" #include "ParticleBase/ParticleUtility.h" #include "ParticleBase/RandomSeqGenerator.h" @@ -30,6 +30,7 @@ typedef int TraceManager; namespace qmcplusplus { +using WP = WalkerProperties::Indexes; /// Constructor. DMCUpdatePbyPL2::DMCUpdatePbyPL2(MCWalkerConfiguration& w, @@ -56,8 +57,10 @@ void DMCUpdatePbyPL2::advanceWalker(Walker_t& thisWalker, bool recompute) int nAcceptTemp(0); int nRejectTemp(0); //copy the old energy and scale factor of drift - EstimatorRealType eold(thisWalker.Properties(LOCALENERGY)); - EstimatorRealType enew(eold); + //EstimatorRealType eold(thisWalker.Properties(LOCALENERGY)); + //EstimatorRealType enew(eold); + FullPrecRealType eold(thisWalker.Properties(WP::LOCALENERGY)); + FullPrecRealType enew(eold); RealType rr_proposed = 0.0; RealType rr_accepted = 0.0; RealType gf_acc = 1.0; @@ -83,7 +86,7 @@ void DMCUpdatePbyPL2::advanceWalker(Walker_t& thisWalker, bool recompute) RealType rr; for (int iat = W.first(ig); iat < W.last(ig); ++iat) { - W.setActive(iat); + //W.setActive(iat); //get the displacement GradType grad_iat = Psi.evalGrad(W, iat); mPosType dr; @@ -142,7 +145,7 @@ void DMCUpdatePbyPL2::advanceWalker(Walker_t& thisWalker, bool recompute) if (!W.makeMoveAndCheck(iat, dr)) continue; } - RealType ratio = Psi.ratioGrad(W, iat, grad_iat); + ValueType ratio = Psi.calcRatioGrad(W, iat, grad_iat); //node is crossed reject the move if (branchEngine->phaseChanged(Psi.getPhaseDiff())) { @@ -153,17 +156,17 @@ void DMCUpdatePbyPL2::advanceWalker(Walker_t& thisWalker, bool recompute) } else { - EstimatorRealType logGf = -0.5 * dot(dr_diff, dr_diff); + FullPrecRealType logGf = -0.5 * dot(deltaR[iat], deltaR[iat]); //Use the force of the particle iat - getScaledDrift(tauovermass, grad_iat, dr); - dr = W.R[iat] - W.activePos - dr; - EstimatorRealType logGb = -oneover2tau * dot(dr, dr); - RealType prob = ratio * ratio * std::exp(logGb - logGf); + DriftModifier->getDrift(tauovermass, grad_iat, dr); + dr = W.R[iat] - W.activePos - dr; + FullPrecRealType logGb = -oneover2tau * dot(dr, dr); + RealType prob = std::norm(ratio) * std::exp(logGb - logGf); if (RandomGen() < prob) { ++nAcceptTemp; - Psi.acceptMove(W, iat); - W.acceptMove(iat); + Psi.acceptMove(W, iat, true); + W.acceptMove(iat, true); rr_accepted += rr; gf_acc *= prob; //accumulate the ratio } @@ -202,7 +205,7 @@ void DMCUpdatePbyPL2::advanceWalker(Walker_t& thisWalker, bool recompute) { //all moves are rejected: does not happen normally with reasonable wavefunctions thisWalker.Age++; - thisWalker.Properties(R2ACCEPTED) = 0.0; + thisWalker.Properties(WP::R2ACCEPTED) = 0.0; //weight is set to 0 for traces // consistent w/ no evaluate/auxHevaluate RealType wtmp = thisWalker.Weight; diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.h b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.h index 482d17b527..c2143f3085 100644 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.h +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.h @@ -16,7 +16,7 @@ #ifndef QMCPLUSPLUS_DMC_UPDATE_PARTICLEBYPARTCLE_L2_H #define QMCPLUSPLUS_DMC_UPDATE_PARTICLEBYPARTCLE_L2_H #include "QMCDrivers/QMCUpdateBase.h" -#include "Utilities/NewTimer.h" +#include "Utilities/TimerManager.h" namespace qmcplusplus { @@ -37,6 +37,8 @@ class DMCUpdatePbyPL2 : public QMCUpdateBase TimerList_t myTimers; }; +//extern TimerNameList_t DMCTimerNames; + } // namespace qmcplusplus From adb13f43ee60914e235b3cb7a1fa0c381452ebdd Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Fri, 30 Oct 2020 09:41:51 -0400 Subject: [PATCH 20/31] fix SoA L2 diffusion --- src/QMCHamiltonians/L2Potential.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/QMCHamiltonians/L2Potential.cpp b/src/QMCHamiltonians/L2Potential.cpp index cf008109bc..003ab2ff71 100644 --- a/src/QMCHamiltonians/L2Potential.cpp +++ b/src/QMCHamiltonians/L2Potential.cpp @@ -116,7 +116,7 @@ void L2Potential::evaluateDK(ParticleSet& P, int iel, TensorType& D, PosType& K) RealType r = d_table.getTempDists()[iat]; if (r < ppot->rcut) { - PosType rv = d_table.getTempDispls()[iat]; + PosType rv = -1*d_table.getTempDispls()[iat]; RealType vL2 = ppot->evaluate(r); K += 2*rv*vL2; for (int i = 0; i < DIM; ++i) From e2017772b65ecf93d630c5db2404a9916dab6d82 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Fri, 30 Oct 2020 13:04:30 -0400 Subject: [PATCH 21/31] add deterministic tests for vmc/dmc L2 --- tests/molecules/CMakeLists.txt | 1 + tests/molecules/Co_L2/CMakeLists.txt | 66 + tests/molecules/Co_L2/Co.L2_test.xml | 6692 +++++++++++++++++ tests/molecules/Co_L2/c4q.orbs.h5 | Bin 0 -> 557568 bytes tests/molecules/Co_L2/det_dmc_L2_diff.in.xml | 99 + tests/molecules/Co_L2/det_dmc_std_diff.in.xml | 99 + 6 files changed, 6957 insertions(+) create mode 100644 tests/molecules/Co_L2/CMakeLists.txt create mode 100644 tests/molecules/Co_L2/Co.L2_test.xml create mode 100644 tests/molecules/Co_L2/c4q.orbs.h5 create mode 100644 tests/molecules/Co_L2/det_dmc_L2_diff.in.xml create mode 100644 tests/molecules/Co_L2/det_dmc_std_diff.in.xml diff --git a/tests/molecules/CMakeLists.txt b/tests/molecules/CMakeLists.txt index 3ca269fc5c..65b37008b8 100644 --- a/tests/molecules/CMakeLists.txt +++ b/tests/molecules/CMakeLists.txt @@ -21,3 +21,4 @@ SUBDIRS("CHN_ae") SUBDIRS("LiH_ae_MSD") SUBDIRS("He_ae") SUBDIRS("He_param") +SUBDIRS("Co_L2") diff --git a/tests/molecules/Co_L2/CMakeLists.txt b/tests/molecules/Co_L2/CMakeLists.txt new file mode 100644 index 0000000000..59743b4549 --- /dev/null +++ b/tests/molecules/Co_L2/CMakeLists.txt @@ -0,0 +1,66 @@ + +IF (NOT QMC_CUDA) + IF (NOT QMC_COMPLEX) + IF(NOT QMC_MIXED_PRECISION) +# +# Co atom L2 tests +# + +# +# Deterministic tests +# + + LIST(APPEND DET_CO_L2_STD_VMC_1_1_SCALARS "totenergy" "-144.46113333 0.000001") + LIST(APPEND DET_CO_L2_STD_VMC_1_1_SCALARS "kinetic" " 52.20699764 0.000001") + LIST(APPEND DET_CO_L2_STD_VMC_1_1_SCALARS "potential" "-196.66813096 0.000001") + LIST(APPEND DET_CO_L2_STD_VMC_1_1_SCALARS "localecp" "-266.85397100 0.000001") + LIST(APPEND DET_CO_L2_STD_VMC_1_1_SCALARS "samples" " 768.00000000 0.000001") + + LIST(APPEND DET_CO_L2_STD_DMC_1_1_SCALARS "totenergy" "-145.07726145 0.000001") + LIST(APPEND DET_CO_L2_STD_DMC_1_1_SCALARS "kinetic" " 75.69234768 0.000001") + LIST(APPEND DET_CO_L2_STD_DMC_1_1_SCALARS "potential" "-220.76960913 0.000001") + LIST(APPEND DET_CO_L2_STD_DMC_1_1_SCALARS "localecp" "-297.60619331 0.000001") + LIST(APPEND DET_CO_L2_STD_DMC_1_1_SCALARS "samples" "1127.00000000 0.000001") + + QMC_RUN_AND_CHECK(deterministic-Co_L2_std-vmc_dmc + "${CMAKE_SOURCE_DIR}/tests/molecules/Co_L2" + det_dmc_std_diff + det_dmc_std_diff.in.xml + 1 1 + TRUE + 0 DET_CO_L2_STD_VMC_1_1_SCALARS # VMC + 1 DET_CO_L2_STD_DMC_1_1_SCALARS # DMC + ) + + LIST(APPEND DET_CO_L2_L2_VMC_1_1_SCALARS "totenergy" "-144.46113333 0.000001") + LIST(APPEND DET_CO_L2_L2_VMC_1_1_SCALARS "kinetic" " 52.20699764 0.000001") + LIST(APPEND DET_CO_L2_L2_VMC_1_1_SCALARS "potential" "-196.66813096 0.000001") + LIST(APPEND DET_CO_L2_L2_VMC_1_1_SCALARS "localecp" "-266.85397100 0.000001") + LIST(APPEND DET_CO_L2_L2_VMC_1_1_SCALARS "samples" " 768.00000000 0.000001") + + LIST(APPEND DET_CO_L2_L2_DMC_1_1_SCALARS "totenergy" "-145.41190911 0.000001") + LIST(APPEND DET_CO_L2_L2_DMC_1_1_SCALARS "kinetic" " 69.14536606 0.000001") + LIST(APPEND DET_CO_L2_L2_DMC_1_1_SCALARS "potential" "-214.55727517 0.000001") + LIST(APPEND DET_CO_L2_L2_DMC_1_1_SCALARS "localecp" "-291.18582120 0.000001") + LIST(APPEND DET_CO_L2_L2_DMC_1_1_SCALARS "samples" "1144.00000000 0.000001") + + QMC_RUN_AND_CHECK(deterministic-Co_L2_L2-vmc_dmc + "${CMAKE_SOURCE_DIR}/tests/molecules/Co_L2" + det_dmc_L2_diff + det_dmc_L2_diff.in.xml + 1 1 + TRUE + 0 DET_CO_L2_L2_VMC_1_1_SCALARS # VMC + 1 DET_CO_L2_L2_DMC_1_1_SCALARS # DMC + ) + + + ENDIF() + + ELSE() + MESSAGE_VERBOSE("Skipping Co_L2 test because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)") + ENDIF() +ELSE() + MESSAGE_VERBOSE("Skipping Co_L2 test because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)") +ENDIF() + diff --git a/tests/molecules/Co_L2/Co.L2_test.xml b/tests/molecules/Co_L2/Co.L2_test.xml new file mode 100644 index 0000000000..8516935fbb --- /dev/null +++ b/tests/molecules/Co_L2/Co.L2_test.xml @@ -0,0 +1,6692 @@ + + +
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+0.2870817835 0.1347874712 0.05634577144 0.007477800235 -0.02526509939 -0.0455290987 +-0.05474270522 -0.05650066242 -0.04888949295 -0.03354851529 -0.01613745484 +-0.009905934708 -0.007567307888 0.005107573303 0.0193512664 0.04026665082 +0.04029913781 0.02831935456 -0.02420695946 -0.0138739343 + + + + +0.4545577081 0.2333150753 0.1422781264 0.0859389092 0.04757497004 0.01806140447 +-0.002498126822 -0.01513303818 -0.01824757463 -0.01122931855 -0.004757702184 +-0.004369269344 -0.01033736381 -0.01776933087 -0.01787104415 -0.03475249093 +-0.03160457725 -0.04527675528 -0.01946154364 -0.008591166054 + + + + + + + + + + + + + + 64 + 2 + 3 + 2 + 6 + 1.0 + no + + + 64 + 3 + 0.02 + 3 + 6 + yes + + diff --git a/tests/molecules/Co_L2/det_dmc_std_diff.in.xml b/tests/molecules/Co_L2/det_dmc_std_diff.in.xml new file mode 100644 index 0000000000..ac4a62158d --- /dev/null +++ b/tests/molecules/Co_L2/det_dmc_std_diff.in.xml @@ -0,0 +1,99 @@ + + + + + + + + + + n n n + + + + + -1 + 1.0 + + + -1 + 1.0 + + + + + 17 + 17 + 27 + 107428.28707295278 + + 0.00000000 0.00000000 0.00000000 + + + + + + + + + + + + + + + + + + + +-2.526285068 -2.279114392 -1.734806051 -1.189291647 -0.7081310518 -0.325710696 +-0.05531464506 0.1057692042 0.1419117667 0.1055713793 + + + + + + +0.2870817835 0.1347874712 0.05634577144 0.007477800235 -0.02526509939 -0.0455290987 +-0.05474270522 -0.05650066242 -0.04888949295 -0.03354851529 -0.01613745484 +-0.009905934708 -0.007567307888 0.005107573303 0.0193512664 0.04026665082 +0.04029913781 0.02831935456 -0.02420695946 -0.0138739343 + + + + +0.4545577081 0.2333150753 0.1422781264 0.0859389092 0.04757497004 0.01806140447 +-0.002498126822 -0.01513303818 -0.01824757463 -0.01122931855 -0.004757702184 +-0.004369269344 -0.01033736381 -0.01776933087 -0.01787104415 -0.03475249093 +-0.03160457725 -0.04527675528 -0.01946154364 -0.008591166054 + + + + + + + + + + + + + + 64 + 2 + 3 + 2 + 6 + 1.0 + no + + + 64 + 3 + 0.02 + 3 + 6 + yes + + From 1cb8f320a619bc49863c25836fe0108cd97d721d Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Fri, 30 Oct 2020 13:12:13 -0400 Subject: [PATCH 22/31] update L2 input flag --- src/QMCDrivers/DMC/DMC.cpp | 4 ++-- tests/molecules/Co_L2/det_dmc_L2_diff.in.xml | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/QMCDrivers/DMC/DMC.cpp b/src/QMCDrivers/DMC/DMC.cpp index 584c4fe358..8a76e53bcf 100644 --- a/src/QMCDrivers/DMC/DMC.cpp +++ b/src/QMCDrivers/DMC/DMC.cpp @@ -1,4 +1,4 @@ -////////////////////////////////////////////////////////////////////////////////////// +////////////////////////////////////////////////////////////////////////////////2////// // This file is distributed under the University of Illinois/NCSA Open Source License. // See LICENSE file in top directory for details. // @@ -67,7 +67,7 @@ DMC::DMC(MCWalkerConfiguration& w, //ConstPopulation = false; m_param.add(vmc,"vmc","string"); - m_param.add(L2,"L2","string"); + m_param.add(L2,"L2_diffusion","string"); } void DMC::resetUpdateEngines() diff --git a/tests/molecules/Co_L2/det_dmc_L2_diff.in.xml b/tests/molecules/Co_L2/det_dmc_L2_diff.in.xml index 5dd7423e3c..11a53e2d0c 100644 --- a/tests/molecules/Co_L2/det_dmc_L2_diff.in.xml +++ b/tests/molecules/Co_L2/det_dmc_L2_diff.in.xml @@ -94,6 +94,6 @@ 0.02 3 6 - yes + yes From 2d548fc1eb692019caee4b22870d0277436c9d36 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Fri, 30 Oct 2020 13:13:49 -0400 Subject: [PATCH 23/31] update test input file --- tests/molecules/Co_L2/det_dmc_std_diff.in.xml | 1 - 1 file changed, 1 deletion(-) diff --git a/tests/molecules/Co_L2/det_dmc_std_diff.in.xml b/tests/molecules/Co_L2/det_dmc_std_diff.in.xml index ac4a62158d..16009a27e6 100644 --- a/tests/molecules/Co_L2/det_dmc_std_diff.in.xml +++ b/tests/molecules/Co_L2/det_dmc_std_diff.in.xml @@ -94,6 +94,5 @@ 0.02 3 6 - yes From 24c2ddec7f0bc07a44261fa72b60ae2edfa244c1 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Fri, 30 Oct 2020 13:49:45 -0400 Subject: [PATCH 24/31] remove scaffolding files --- src/QMCDrivers/DMC/DMC.cpp | 9 ++---- src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h | 43 ------------------------- src/QMCDrivers/DMC/DMCUpdatePbyPVMC.h | 43 ------------------------- 3 files changed, 2 insertions(+), 93 deletions(-) delete mode 100644 src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h delete mode 100644 src/QMCDrivers/DMC/DMCUpdatePbyPVMC.h diff --git a/src/QMCDrivers/DMC/DMC.cpp b/src/QMCDrivers/DMC/DMC.cpp index 8a76e53bcf..fbbccb0436 100644 --- a/src/QMCDrivers/DMC/DMC.cpp +++ b/src/QMCDrivers/DMC/DMC.cpp @@ -19,8 +19,6 @@ #include "DMC.h" #include "QMCDrivers/DMC/DMCUpdatePbyP.h" -#include "QMCDrivers/DMC/DMCUpdatePbyPVMC.h" -#include "QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h" #include "QMCDrivers/DMC/DMCUpdatePbyPL2.h" #include "QMCDrivers/DMC/SODMCUpdatePbyP.h" #include "QMCDrivers/DMC/DMCUpdateAll.h" @@ -50,7 +48,6 @@ DMC::DMC(MCWalkerConfiguration& w, : QMCDriver(w, psi, h, comm, "DMC"), KillNodeCrossing(0), BranchInterval(-1), - vmc("no"), L2("no"), Reconfiguration("no"), mover_MaxAge(-1) @@ -66,7 +63,6 @@ DMC::DMC(MCWalkerConfiguration& w, //DMC overwrites ConstPopulation //ConstPopulation = false; - m_param.add(vmc,"vmc","string"); m_param.add(L2,"L2_diffusion","string"); } @@ -149,14 +145,13 @@ void DMC::resetUpdateEngines() { if (qmc_driver_mode[QMC_UPDATE_MODE]) { - bool do_vmc = vmc=="yes"; bool do_L2 = L2=="yes"; - if(!do_vmc && !do_L2) + if(!do_L2) { app_log()<<"Using DMCUpdatePbyPWithRejectionFast\n"; Movers[ip] = new DMCUpdatePbyPWithRejectionFast(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); } - else if(!do_vmc && do_L2) + else { app_log()<<"Using DMCUpdatePbyPL2\n"; Movers[ip] = new DMCUpdatePbyPL2(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h b/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h deleted file mode 100644 index 2934051545..0000000000 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPL2VMC.h +++ /dev/null @@ -1,43 +0,0 @@ -////////////////////////////////////////////////////////////////////////////////////// -// This file is distributed under the University of Illinois/NCSA Open Source License. -// See LICENSE file in top directory for details. -// -// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. -// -// File developed by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign -// Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign -// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory -// Jeongnim Kim, jeongnim.kim@intel.com, Intel Corp. -// -// File created by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign -////////////////////////////////////////////////////////////////////////////////////// - - -#ifndef QMCPLUSPLUS_DMC_UPDATE_PARTICLEBYPARTCLE_L2VMC_H -#define QMCPLUSPLUS_DMC_UPDATE_PARTICLEBYPARTCLE_L2VMC_H -#include "QMCDrivers/QMCUpdateBase.h" -#include "Utilities/NewTimer.h" - -namespace qmcplusplus -{ -class DMCUpdatePbyPL2VMC : public QMCUpdateBase -{ -public: - /// Constructor. - DMCUpdatePbyPL2VMC(MCWalkerConfiguration& w, - TrialWaveFunction& psi, - QMCHamiltonian& h, - RandomGenerator_t& rg); - ///destructor - ~DMCUpdatePbyPL2VMC(); - - void advanceWalker(Walker_t& thisWalker, bool recompute); - -private: - TimerList_t myTimers; -}; - - -} // namespace qmcplusplus - -#endif diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.h b/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.h deleted file mode 100644 index 466d52ef83..0000000000 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPVMC.h +++ /dev/null @@ -1,43 +0,0 @@ -////////////////////////////////////////////////////////////////////////////////////// -// This file is distributed under the University of Illinois/NCSA Open Source License. -// See LICENSE file in top directory for details. -// -// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. -// -// File developed by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign -// Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign -// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory -// Jeongnim Kim, jeongnim.kim@intel.com, Intel Corp. -// -// File created by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign -////////////////////////////////////////////////////////////////////////////////////// - - -#ifndef QMCPLUSPLUS_DMC_UPDATE_PARTICLEBYPARTCLE_VMC_H -#define QMCPLUSPLUS_DMC_UPDATE_PARTICLEBYPARTCLE_VMC_H -#include "QMCDrivers/QMCUpdateBase.h" -#include "Utilities/NewTimer.h" - -namespace qmcplusplus -{ -class DMCUpdatePbyPVMC : public QMCUpdateBase -{ -public: - /// Constructor. - DMCUpdatePbyPVMC(MCWalkerConfiguration& w, - TrialWaveFunction& psi, - QMCHamiltonian& h, - RandomGenerator_t& rg); - ///destructor - ~DMCUpdatePbyPVMC(); - - void advanceWalker(Walker_t& thisWalker, bool recompute); - -private: - TimerList_t myTimers; -}; - - -} // namespace qmcplusplus - -#endif From 72ba56cbc536f5fdb4093c278aa067c820df6096 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Fri, 30 Oct 2020 13:53:29 -0400 Subject: [PATCH 25/31] remove commented AoS remnants --- src/QMCHamiltonians/L2Potential.cpp | 109 ++++++++-------------------- 1 file changed, 31 insertions(+), 78 deletions(-) diff --git a/src/QMCHamiltonians/L2Potential.cpp b/src/QMCHamiltonians/L2Potential.cpp index 003ab2ff71..bf6febf88f 100644 --- a/src/QMCHamiltonians/L2Potential.cpp +++ b/src/QMCHamiltonians/L2Potential.cpp @@ -106,48 +106,24 @@ void L2Potential::evaluateDK(ParticleSet& P, int iel, TensorType& D, PosType& K) const DistanceTableData& d_table(P.getDistTable(myTableIndex)); - //if (d_table.DTType == DT_SOA) - //{ - for (int iat = 0; iat < NumIons; iat++) + for (int iat = 0; iat < NumIons; iat++) + { + L2RadialPotential* ppot = PP[iat]; + if (ppot == nullptr) + continue; + RealType r = d_table.getTempDists()[iat]; + if (r < ppot->rcut) { - L2RadialPotential* ppot = PP[iat]; - if (ppot == nullptr) - continue; - RealType r = d_table.getTempDists()[iat]; - if (r < ppot->rcut) - { - PosType rv = -1*d_table.getTempDispls()[iat]; - RealType vL2 = ppot->evaluate(r); - K += 2*rv*vL2; - for (int i = 0; i < DIM; ++i) - D(i,i) += 2*vL2*r*r; - for (int i = 0; i < DIM; ++i) - for (int j = 0; j < DIM; ++j) - D(i,j) -= 2*vL2*rv[i]*rv[j]; - } + PosType rv = -1*d_table.getTempDispls()[iat]; + RealType vL2 = ppot->evaluate(r); + K += 2*rv*vL2; + for (int i = 0; i < DIM; ++i) + D(i,i) += 2*vL2*r*r; + for (int i = 0; i < DIM; ++i) + for (int j = 0; j < DIM; ++j) + D(i,j) -= 2*vL2*rv[i]*rv[j]; } - //} - //else - //{ - // for (int iat = 0; iat < NumIons; iat++) - // { - // L2RadialPotential* ppot = PP[iat]; - // if (ppot == nullptr) - // continue; - // RealType r = d_table.Temp[iat].r1; - // if (r < ppot->rcut) - // { - // PosType rv = d_table.Temp[iat].dr1; - // RealType vL2 = ppot->evaluate(r); - // K += 2*rv*vL2; - // for (int i = 0; i < DIM; ++i) - // D(i,i) += 2*vL2*r*r; - // for (int i = 0; i < DIM; ++i) - // for (int j = 0; j < DIM; ++j) - // D(i,j) -= 2*vL2*rv[i]*rv[j]; - // } - // } - //} + } } @@ -158,46 +134,23 @@ void L2Potential::evaluateD(ParticleSet& P, int iel, TensorType& D) const DistanceTableData& d_table(P.getDistTable(myTableIndex)); - //if (d_table.DTType == DT_SOA) - //{ - for (int iat = 0; iat < NumIons; iat++) + for (int iat = 0; iat < NumIons; iat++) + { + L2RadialPotential* ppot = PP[iat]; + if (ppot == nullptr) + continue; + RealType r = d_table.getTempDists()[iat]; + if (r < ppot->rcut) { - L2RadialPotential* ppot = PP[iat]; - if (ppot == nullptr) - continue; - RealType r = d_table.getTempDists()[iat]; - if (r < ppot->rcut) - { - PosType rv = d_table.getTempDispls()[iat]; - RealType vL2 = ppot->evaluate(r); - for (int i = 0; i < DIM; ++i) - D(i,i) += 2*vL2*r*r; - for (int i = 0; i < DIM; ++i) - for (int j = 0; j < DIM; ++j) - D(i,j) -= 2*vL2*rv[i]*rv[j]; - } + PosType rv = d_table.getTempDispls()[iat]; + RealType vL2 = ppot->evaluate(r); + for (int i = 0; i < DIM; ++i) + D(i,i) += 2*vL2*r*r; + for (int i = 0; i < DIM; ++i) + for (int j = 0; j < DIM; ++j) + D(i,j) -= 2*vL2*rv[i]*rv[j]; } - //} - //else - //{ - // for (int iat = 0; iat < NumIons; iat++) - // { - // L2RadialPotential* ppot = PP[iat]; - // if (ppot == nullptr) - // continue; - // RealType r = d_table.Temp[iat].r1; - // if (r < ppot->rcut) - // { - // PosType rv = d_table.Temp[iat].dr1; - // RealType vL2 = ppot->evaluate(r); - // for (int i = 0; i < DIM; ++i) - // D(i,i) += 2*vL2*r*r; - // for (int i = 0; i < DIM; ++i) - // for (int j = 0; j < DIM; ++j) - // D(i,j) -= 2*vL2*rv[i]*rv[j]; - // } - // } - //} + } } From 5e739ab956f014ff8f46c1b40f1b964f5e0042fa Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Fri, 30 Oct 2020 14:00:50 -0400 Subject: [PATCH 26/31] update nexus flags --- nexus/lib/qmcpack_input.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/nexus/lib/qmcpack_input.py b/nexus/lib/qmcpack_input.py index 3ba62472b2..4d45c9bbac 100644 --- a/nexus/lib/qmcpack_input.py +++ b/nexus/lib/qmcpack_input.py @@ -2507,8 +2507,8 @@ class dmc(QIxml): tag = 'qmc' attributes = ['method','move','gpu','multiple','warp','checkpoint','trace','target','completed','id','continue'] elements = ['estimator'] - parameters = ['walkers','warmupsteps','blocks','steps','timestep','nonlocalmove','nonlocalmoves','pop_control','reconfiguration','targetwalkers','minimumtargetwalkers','sigmabound','energybound','feedback','recordwalkers','fastgrad','popcontrol','branchinterval','usedrift','storeconfigs','en_ref','tau','alpha','gamma','stepsbetweensamples','max_branch','killnode','swap_walkers','swap_trigger','branching_cutoff_scheme','vmc','L2'] - write_types = obj(gpu=yesno,nonlocalmoves=yesnostr,reconfiguration=yesno,fastgrad=yesno,completed=yesno,killnode=yesno,swap_walkers=yesno,vmc=yesno,L2=yesno) + parameters = ['walkers','warmupsteps','blocks','steps','timestep','nonlocalmove','nonlocalmoves','pop_control','reconfiguration','targetwalkers','minimumtargetwalkers','sigmabound','energybound','feedback','recordwalkers','fastgrad','popcontrol','branchinterval','usedrift','storeconfigs','en_ref','tau','alpha','gamma','stepsbetweensamples','max_branch','killnode','swap_walkers','swap_trigger','branching_cutoff_scheme','l2_diffusion'] + write_types = obj(gpu=yesno,nonlocalmoves=yesnostr,reconfiguration=yesno,fastgrad=yesno,completed=yesno,killnode=yesno,swap_walkers=yesno,l2_diffusion=yesno) #end class dmc class rmc(QIxml): @@ -2699,6 +2699,7 @@ class gen(QIxml): l_local = 'l-local', pbcimages = 'PBCimages', dla = 'DLA', + l2_diffusion = 'L2_diffusion', ) # afqmc names Names.set_afqmc_expanded_names( From 96332a03cab57a2a7125cfe3742c98ab1eba520f Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Fri, 30 Oct 2020 14:02:14 -0400 Subject: [PATCH 27/31] fix stray typo in header --- src/QMCDrivers/DMC/DMC.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/QMCDrivers/DMC/DMC.cpp b/src/QMCDrivers/DMC/DMC.cpp index fbbccb0436..b80559d81e 100644 --- a/src/QMCDrivers/DMC/DMC.cpp +++ b/src/QMCDrivers/DMC/DMC.cpp @@ -1,4 +1,4 @@ -////////////////////////////////////////////////////////////////////////////////2////// +////////////////////////////////////////////////////////////////////////////////////// // This file is distributed under the University of Illinois/NCSA Open Source License. // See LICENSE file in top directory for details. // From d39010681c850980240328ae5c4945773e62f413 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Fri, 30 Oct 2020 14:03:35 -0400 Subject: [PATCH 28/31] clean up commented code --- src/QMCDrivers/DMC/DMC.cpp | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/QMCDrivers/DMC/DMC.cpp b/src/QMCDrivers/DMC/DMC.cpp index b80559d81e..bd08f5f799 100644 --- a/src/QMCDrivers/DMC/DMC.cpp +++ b/src/QMCDrivers/DMC/DMC.cpp @@ -60,9 +60,6 @@ DMC::DMC(MCWalkerConfiguration& w, m_param.add(NonLocalMove, "nonlocalmove", "string"); m_param.add(NonLocalMove, "nonlocalmoves", "string"); m_param.add(mover_MaxAge, "MaxAge", "double"); - //DMC overwrites ConstPopulation - //ConstPopulation = false; - m_param.add(L2,"L2_diffusion","string"); } From c5e3a4b16c70d95d68d2a5353352f8ab1cbbb88d Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Fri, 30 Oct 2020 14:04:42 -0400 Subject: [PATCH 29/31] cleanup header --- src/QMCDrivers/DMC/DMC.h | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/QMCDrivers/DMC/DMC.h b/src/QMCDrivers/DMC/DMC.h index 06f5416237..32af2077e7 100644 --- a/src/QMCDrivers/DMC/DMC.h +++ b/src/QMCDrivers/DMC/DMC.h @@ -58,8 +58,7 @@ class DMC : public QMCDriver, public CloneManager std::string UseFastGrad; ///input to control maximum age allowed for walkers. IndexType mover_MaxAge; - - std::string vmc; + ///input to control diffusion with L2 operator std::string L2; void resetUpdateEngines(); From 2b4873d5667937891c5689959b4df7ae67013a99 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Wed, 4 Nov 2020 10:14:42 -0500 Subject: [PATCH 30/31] handle another mixed precision upcast --- src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp index 9669a17db6..76a64d3add 100644 --- a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp @@ -67,7 +67,7 @@ void DMCUpdatePbyPL2::advanceWalker(Walker_t& thisWalker, bool recompute) mPosType K; mTensorType D; mTensorType Dchol; - PosType Ktmp; + PosType Ktmp,drtmp; TensorType Dtmp; bool L2_proj = H.has_L2(); if(L2_proj) @@ -158,7 +158,8 @@ void DMCUpdatePbyPL2::advanceWalker(Walker_t& thisWalker, bool recompute) { FullPrecRealType logGf = -0.5 * dot(deltaR[iat], deltaR[iat]); //Use the force of the particle iat - DriftModifier->getDrift(tauovermass, grad_iat, dr); + DriftModifier->getDrift(tauovermass, grad_iat, drtmp); + dr = drtmp; // upcast for mixed precision dr = W.R[iat] - W.activePos - dr; FullPrecRealType logGb = -oneover2tau * dot(dr, dr); RealType prob = std::norm(ratio) * std::exp(logGb - logGf); From 6ecd2fc6d54ff5615ed06fb1de355b225d23769f Mon Sep 17 00:00:00 2001 From: Ye Luo Date: Wed, 4 Nov 2020 16:15:28 -0600 Subject: [PATCH 31/31] Fix GCC reorder warning. --- src/QMCDrivers/DMC/DMC.h | 4 ++-- src/QMCHamiltonians/QMCHamiltonian.cpp | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/QMCDrivers/DMC/DMC.h b/src/QMCDrivers/DMC/DMC.h index 32af2077e7..931fe763d1 100644 --- a/src/QMCDrivers/DMC/DMC.h +++ b/src/QMCDrivers/DMC/DMC.h @@ -50,6 +50,8 @@ class DMC : public QMCDriver, public CloneManager std::string KillWalker; ///input std::string to determine swap walkers among mpi processors std::string SwapWalkers; + ///input to control diffusion with L2 operator + std::string L2; ///input std::string to determine to use reconfiguration std::string Reconfiguration; ///input std::string to determine to use nonlocal move @@ -58,8 +60,6 @@ class DMC : public QMCDriver, public CloneManager std::string UseFastGrad; ///input to control maximum age allowed for walkers. IndexType mover_MaxAge; - ///input to control diffusion with L2 operator - std::string L2; void resetUpdateEngines(); /// Copy Constructor (disabled) diff --git a/src/QMCHamiltonians/QMCHamiltonian.cpp b/src/QMCHamiltonians/QMCHamiltonian.cpp index 6ef6676349..83c8582de0 100644 --- a/src/QMCHamiltonians/QMCHamiltonian.cpp +++ b/src/QMCHamiltonians/QMCHamiltonian.cpp @@ -33,9 +33,9 @@ namespace qmcplusplus QMCHamiltonian::QMCHamiltonian(const std::string& aname) : myIndex(0), numCollectables(0), - l2_ptr(nullptr), myName(aname), nlpp_ptr(nullptr), + l2_ptr(nullptr), ham_timer_(timer_manager.createTimer("Hamiltonian:" + aname, timer_level_medium)) #if !defined(REMOVE_TRACEMANAGER) ,