diff --git a/nexus/lib/qmcpack_input.py b/nexus/lib/qmcpack_input.py index 4c3b912f1b..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'] - 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','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( diff --git a/src/Containers/OhmmsPETE/TensorOps.h b/src/Containers/OhmmsPETE/TensorOps.h index 95525147bd..11c7269c59 100644 --- a/src/Containers/OhmmsPETE/TensorOps.h +++ b/src/Containers/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/CMakeLists.txt b/src/QMCDrivers/CMakeLists.txt index 299c96a30c..c58f745de3 100644 --- a/src/QMCDrivers/CMakeLists.txt +++ b/src/QMCDrivers/CMakeLists.txt @@ -60,6 +60,7 @@ SET(QMCDRIVERS DMC/DMC.cpp DMC/DMCUpdateAll.cpp DMC/DMCUpdatePbyPFast.cpp + DMC/DMCUpdatePbyPL2.cpp DMC/DMCFactory.cpp DMC/DMCFactoryNew.cpp DMC/DMCBatched.cpp diff --git a/src/QMCDrivers/DMC/DMC.cpp b/src/QMCDrivers/DMC/DMC.cpp index 5bcc0884be..bd08f5f799 100644 --- a/src/QMCDrivers/DMC/DMC.cpp +++ b/src/QMCDrivers/DMC/DMC.cpp @@ -19,6 +19,7 @@ #include "DMC.h" #include "QMCDrivers/DMC/DMCUpdatePbyP.h" +#include "QMCDrivers/DMC/DMCUpdatePbyPL2.h" #include "QMCDrivers/DMC/SODMCUpdatePbyP.h" #include "QMCDrivers/DMC/DMCUpdateAll.h" #include "QMCHamiltonians/HamiltonianPool.h" @@ -47,6 +48,7 @@ DMC::DMC(MCWalkerConfiguration& w, : QMCDriver(w, psi, h, comm, "DMC"), KillNodeCrossing(0), BranchInterval(-1), + L2("no"), Reconfiguration("no"), mover_MaxAge(-1) { @@ -58,6 +60,7 @@ DMC::DMC(MCWalkerConfiguration& w, m_param.add(NonLocalMove, "nonlocalmove", "string"); m_param.add(NonLocalMove, "nonlocalmoves", "string"); m_param.add(mover_MaxAge, "MaxAge", "double"); + m_param.add(L2,"L2_diffusion","string"); } void DMC::resetUpdateEngines() @@ -139,7 +142,17 @@ void DMC::resetUpdateEngines() { if (qmc_driver_mode[QMC_UPDATE_MODE]) { - Movers[ip] = new DMCUpdatePbyPWithRejectionFast(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); + bool do_L2 = L2=="yes"; + if(!do_L2) + { + app_log()<<"Using DMCUpdatePbyPWithRejectionFast\n"; + Movers[ip] = new DMCUpdatePbyPWithRejectionFast(*wClones[ip], *psiClones[ip], *hClones[ip], *Rng[ip]); + } + else + { + 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], DriftModifier); 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 755af75c85..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 diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp new file mode 100644 index 0000000000..76a64d3add --- /dev/null +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.cpp @@ -0,0 +1,239 @@ +////////////////////////////////////////////////////////////////////////////////////// +// 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 +{ +using WP = WalkerProperties::Indexes; + +/// 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); + FullPrecRealType eold(thisWalker.Properties(WP::LOCALENERGY)); + FullPrecRealType 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,drtmp; + 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; + mPosType dr_diff = deltaR[iat]; + if(!L2_proj) // normal projector + { + 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; + } + ValueType ratio = Psi.calcRatioGrad(W, iat, grad_iat); + //node is crossed reject the move + if (branchEngine->phaseChanged(Psi.getPhaseDiff())) + { + ++nRejectTemp; + ++nNodeCrossing; + W.rejectMove(iat); + Psi.rejectMove(iat); + } + else + { + FullPrecRealType logGf = -0.5 * dot(deltaR[iat], deltaR[iat]); + //Use the force of the particle iat + 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); + if (RandomGen() < prob) + { + ++nAcceptTemp; + Psi.acceptMove(W, iat, true); + W.acceptMove(iat, true); + 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(WP::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); + 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..c2143f3085 --- /dev/null +++ b/src/QMCDrivers/DMC/DMCUpdatePbyPL2.h @@ -0,0 +1,45 @@ +////////////////////////////////////////////////////////////////////////////////////// +// 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/TimerManager.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; +}; + +//extern TimerNameList_t DMCTimerNames; + + +} // namespace qmcplusplus + +#endif diff --git a/src/QMCDrivers/DriftOperators.h b/src/QMCDrivers/DriftOperators.h index f02e4835f1..ccb466e6e4 100644 --- a/src/QMCDrivers/DriftOperators.h +++ b/src/QMCDrivers/DriftOperators.h @@ -43,6 +43,37 @@ inline void getScaledDrift(Tt tau, const TinyVector& 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) +{ + //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 diff --git a/src/QMCDrivers/QMCUpdateBase.h b/src/QMCDrivers/QMCUpdateBase.h index 3c7314247e..cb791bc83c 100644 --- a/src/QMCDrivers/QMCUpdateBase.h +++ b/src/QMCDrivers/QMCUpdateBase.h @@ -42,6 +42,13 @@ class QMCUpdateBase : public QMCTraits typedef MCWalkerConfiguration::Walker_t Walker_t; typedef MCWalkerConfiguration::iterator WalkerIter_t; 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, but it is never checked bool BadState; diff --git a/src/QMCHamiltonians/L2Potential.cpp b/src/QMCHamiltonians/L2Potential.cpp index 41a0f60cb4..bf6febf88f 100644 --- a/src/QMCHamiltonians/L2Potential.cpp +++ b/src/QMCHamiltonians/L2Potential.cpp @@ -98,6 +98,62 @@ 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.getDistTable(myTableIndex)); + + 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) + { + 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]; + } + } +} + + +void L2Potential::evaluateD(ParticleSet& P, int iel, TensorType& D) +{ + D = 0.0; + D.diagonal(1.0); + + const DistanceTableData& d_table(P.getDistTable(myTableIndex)); + + 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) + { + 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]; + } + } +} + + OperatorBase* 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 acc748de33..da1b4cabd2 100644 --- a/src/QMCHamiltonians/L2Potential.h +++ b/src/QMCHamiltonians/L2Potential.h @@ -77,6 +77,9 @@ struct L2Potential : public OperatorBase 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 912e4e9a51..83c8582de0 100644 --- a/src/QMCHamiltonians/QMCHamiltonian.cpp +++ b/src/QMCHamiltonians/QMCHamiltonian.cpp @@ -35,6 +35,7 @@ QMCHamiltonian::QMCHamiltonian(const std::string& aname) numCollectables(0), myName(aname), nlpp_ptr(nullptr), + l2_ptr(nullptr), ham_timer_(timer_manager.createTimer("Hamiltonian:" + aname, timer_level_medium)) #if !defined(REMOVE_TRACEMANAGER) , @@ -115,6 +116,7 @@ void QMCHamiltonian::addOperator(OperatorBase* h, const std::string& aname, bool } //assign save NLPP if found + // name is fixed in ECPotentialBuilder::put() if (aname == "NonLocalECP") { if (nlpp_ptr == nullptr) @@ -122,6 +124,16 @@ void QMCHamiltonian::addOperator(OperatorBase* h, const std::string& aname, bool 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 bda0692b83..455e554e49 100644 --- a/src/QMCHamiltonians/QMCHamiltonian.h +++ b/src/QMCHamiltonians/QMCHamiltonian.h @@ -19,6 +19,8 @@ */ #ifndef QMCPLUSPLUS_HAMILTONIAN_H #define QMCPLUSPLUS_HAMILTONIAN_H +#include "QMCHamiltonians/NonLocalECPotential.h" +#include "QMCHamiltonians/L2Potential.h" #include "Configuration.h" #include "QMCDrivers/WalkerProperties.h" #include "QMCHamiltonians/OperatorBase.h" @@ -42,6 +44,9 @@ class QMCHamiltonian friend class HamiltonianFactory; public: + typedef OperatorBase::Return_t Return_t; + typedef OperatorBase::PosType PosType; + typedef OperatorBase::TensorType TensorType; typedef OperatorBase::RealType RealType; typedef OperatorBase::ValueType ValueType; using FullPrecRealType = QMCTraits::FullPrecRealType; @@ -291,6 +296,34 @@ class QMCHamiltonian */ int makeNonLocalMoves(ParticleSet& 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); + } + static std::vector flex_makeNonLocalMoves(RefVector& h_list, RefVector& p_list); /** evaluate energy * @param P quantum particleset @@ -354,6 +387,8 @@ class QMCHamiltonian std::vector H; ///pointer to NonLocalECP NonLocalECPotential* nlpp_ptr; + ///pointer to L2Potential + L2Potential* l2_ptr; ///vector of Hamiltonians std::vector auxH; /// Total timer for H evaluation 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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