Inheritance diagram for CSUpdateBase:

Collaboration diagram for CSUpdateBase:

Public Member Functions
	CSUpdateBase (MCWalkerConfiguration &w, std::vector< TrialWaveFunction > &psi, std::vector< QMCHamiltonian > &h, RandomBase< FullPrecRealType > &rg)

	~CSUpdateBase () override

void	computeSumRatio (const std::vector< RealType > &logpsi, const std::vector< RealType > &avgNorm, std::vector< RealType > &sumratio)

void	computeSumRatio (const Matrix< RealType > &ratioij, std::vector< RealType > &sumratio)

void	computeSumRatio (const std::vector< RealType > &logpsi, const std::vector< RealType > &avgNorm, Matrix< RealType > &ratioij, std::vector< RealType > &sumratio)

void	updateRatioMatrix (const std::vector< RealType > &ratio_pbyp, Matrix< RealType > &ratioij)

void	resizeWorkSpace (int nw, int nptcls)

void	updateNorms ()

void	updateAvgWeights ()

void	initCSWalkers (WalkerIter_t it, WalkerIter_t it_end, bool resetNorms)

void	initCSWalkersForPbyP (WalkerIter_t it, WalkerIter_t it_end, bool resetNorms)

void	updateCSWalkers (WalkerIter_t it, WalkerIter_t it_end)

Public Member Functions inherited from QMCUpdateBase
	QMCUpdateBase (MCWalkerConfiguration &w, TrialWaveFunction &psi, QMCHamiltonian &h, RandomBase< FullPrecRealType > &rg)
	Constructor. More...

	QMCUpdateBase (MCWalkerConfiguration &w, TrialWaveFunction &psi, TrialWaveFunction &guide, QMCHamiltonian &h, RandomBase< FullPrecRealType > &rg)
	Alt Constructor. More...

virtual	~QMCUpdateBase ()
	destructor More...

RealType	acceptRatio () const

void	resetRun (BranchEngineType brancher, EstimatorManagerBase est, TraceManager traces, const DriftModifierBase driftmodifer)
	reset the QMCUpdateBase parameters More...

void	resetRun2 (BranchEngineType brancher, EstimatorManagerBase est, TraceManager traces, WalkerLogCollector wlog_collector_, const DriftModifierBase *driftmodifer)

RealType	getTau ()

void	setTau (RealType t)

RealType	getSpinMass ()

void	setSpinMass (RealType m)

void	getLogs (std::vector< RealType > &logs)

void	set_step (int step)

void	startRun (int blocks, bool record)
	start a run More...

void	stopRun ()
	stop a run More...

void	stopRun2 ()

void	startBlock (int steps)
	prepare to start a block More...

void	stopBlock (bool collectall=true)
	stop a block More...

void	setMultiplicity (WalkerIter_t it, WalkerIter_t it_end)
	set the multiplicity of the walkers to branch More...

void	setMultiplicity (Walker_t &awalker) const

virtual void	initWalkersForPbyP (WalkerIter_t it, WalkerIter_t it_end)
	initialize Walker buffers for PbyP update More...

virtual void	initWalkers (WalkerIter_t it, WalkerIter_t it_end)
	initialize Walker for walker update More...

virtual bool	put (xmlNodePtr cur)
	process options More...

void	accumulate (WalkerIter_t it, WalkerIter_t it_end)

virtual void	advanceWalkers (WalkerIter_t it, WalkerIter_t it_end, bool recompute)
	advance walkers executed at each step More...

virtual void	advanceWalker (Walker_t &thisWalker, bool recompute)=0
	move a walker More...

virtual RealType	advanceWalkerForEE (Walker_t &w1, std::vector< PosType > &dR, std::vector< int > &iats, std::vector< int > &rs, std::vector< RealType > &ratios)

int	RMC_checkIndex (int N, int NMax)

void	RMC_checkWalkerBounds (WalkerIter_t &it, WalkerIter_t first, WalkerIter_t last)

RealType	logBackwardGF (const ParticleSet::ParticlePos &displ)

Public Attributes
int	nPsi

bool	useDrift

std::vector< RealType >	logpsi

std::vector< RealType >	sumratio

std::vector< RealType >	invsumratio

std::vector< RealType >	avgNorm

std::vector< RealType >	avgWeight

std::vector< RealType >	logNorm

std::vector< RealType >	cumNorm

std::vector< RealType >	instRij

std::vector< RealType >	ratio

Matrix< RealType >	ratioIJ

std::string	useDriftOption

Matrix< RealType >	RatioIJ

CSEnergyEstimator *	multiEstimator
	multiple estimator More...

std::vector< QMCHamiltonian * >	H1
	a list of QMCHamiltonians for multiple method More...

std::vector< TrialWaveFunction * >	Psi1
	a list of TrialWaveFunctions for multiple method More...

std::vector< ParticleSet::ParticleGradient * >	G1

std::vector< ParticleSet::ParticleLaplacian * >	L1

std::vector< GradType >	g1_old

std::vector< GradType >	g1_new

Public Attributes inherited from QMCUpdateBase
int	nSubSteps
	number of steps per measurement More...

DriverDebugChecks	debug_checks_ = DriverDebugChecks::ALL_OFF
	determine additional checks for debugging purpose More...

std::string	debug_checks_str_

IndexType	MaxAge
	MaxAge>0 indicates branch is done. More...

IndexType	nAccept
	counter for number of moves accepted More...

IndexType	nReject
	counter for number of moves rejected More...

IndexType	nAllRejected
	Total number of the steps when all the particle moves are rejected. More...

IndexType	nNodeCrossing
	Total number of node crossings per block. More...

IndexType	NonLocalMoveAccepted
	Total numer of non-local moves accepted. More...

RealType	Tau
	timestep More...

RealType	spinMass
	spin mass More...

bool	UseDrift
	use Drift More...

RealType	csoffset
	normalization offset for cs type runs. More...

TraceManager *	Traces
	traces More...

WalkerLogCollector *	wlog_collector

Additional Inherited Members
Public Types inherited from QMCUpdateBase
using	Walker_t = MCWalkerConfiguration::Walker_t

using	WalkerIter_t = MCWalkerConfiguration::iterator

using	BranchEngineType = SimpleFixedNodeBranch

using	mPosType = PosType

using	mTensorType = TensorType

Public Types inherited from QMCTraits
enum	{ DIM = OHMMS_DIM, DIM_VGL = OHMMS_DIM + 2 }

using	QTBase = QMCTypes< OHMMS_PRECISION, DIM >

using	QTFull = QMCTypes< OHMMS_PRECISION_FULL, DIM >

using	RealType = QTBase::RealType

using	ComplexType = QTBase::ComplexType

using	ValueType = QTBase::ValueType

using	PosType = QTBase::PosType

using	GradType = QTBase::GradType

using	TensorType = QTBase::TensorType

using	IndexType = OHMMS_INDEXTYPE
	define other types More...

using	FullPrecRealType = QTFull::RealType

using	FullPrecValueType = QTFull::ValueType

using	PropertySetType = RecordNamedProperty< FullPrecRealType >
	define PropertyList_t More...

using	PtclGrpIndexes = std::vector< std::pair< int, int > >

Protected Member Functions inherited from QMCUpdateBase
RealType	getNodeCorrection (const ParticleSet::ParticleGradient &g, ParticleSet::ParticlePos &gscaled)
	evaluate the ratio of scaled velocity and velocity More...

	QMCUpdateBase (const QMCUpdateBase &)=delete
	copy constructor (disabled) More...

Static Protected Member Functions inherited from QMCUpdateBase
static void	checkLogAndGL (ParticleSet &pset, TrialWaveFunction &twf, const std::string_view location)
	check logpsi and grad and lap against values computed from scratch More...

Protected Attributes inherited from QMCUpdateBase
bool	UpdatePbyP
	update particle-by-particle More...

IndexType	NumPtcl
	number of particles More...

RealType	m_oneover2tau
	Time-step factor $1/(2\tau)$ . More...

RealType	m_sqrttau
	Time-step factor $\sqrt{\tau}$ . More...

RealType	m_tauovermass
	tau/mass More...

RealType	m_r2max
	maximum displacement^2 More...

MCWalkerConfiguration &	W
	walker ensemble More...

TrialWaveFunction &	Psi
	trial function More...

TrialWaveFunction &	Guide
	guide function More...

QMCHamiltonian &	H
	Hamiltonian. More...

RandomBase< FullPrecRealType > &	RandomGen
	random number generator More...

const BranchEngineType *	branchEngine
	branch engine, stateless reference to the one in QMCDriver More...

const DriftModifierBase *	DriftModifier
	drift modifer, stateless reference to the one in QMCDriver More...

EstimatorManagerBase *	Estimators
	estimator More...

ParameterSet	myParams
	parameters More...

std::vector< RealType >	MassInvS
	1/Mass per species More...

std::vector< RealType >	MassInvP
	1/Mass per particle More...

std::vector< RealType >	SqrtTauOverMass
	sqrt(tau/Mass) per particle More...

ParticleSet::ParticlePos	drift
	temporary storage for drift More...

ParticleSet::ParticlePos	deltaR
	temporary storage for random displacement More...

ParticleSet::ParticleScalar	deltaS
	temporart storage for spin displacement More...

ParticleSet::ParticleGradient	G
	storage for differential gradients for PbyP update More...

ParticleSet::ParticleGradient	dG

ParticleSet::ParticleLaplacian	L
	storage for differential laplacians for PbyP update More...

ParticleSet::ParticleLaplacian	dL

Detailed Description

Definition at line 27 of file CSUpdateBase.h.

Constructor & Destructor Documentation

◆ CSUpdateBase()

CSUpdateBase	(	MCWalkerConfiguration &	w,
		std::vector< TrialWaveFunction *> &	psi,
		std::vector< QMCHamiltonian *> &	h,
		RandomBase< FullPrecRealType > &	rg
	)

Definition at line 29 of file CSUpdateBase.cpp.

References ParameterSet::add(), QMCUpdateBase::myParams, and CSUpdateBase::useDriftOption.

     : QMCUpdateBase(w, *psipool[0], *hpool[0], rg), nPsi(0), useDriftOption("no"), H1(hpool), Psi1(psipool)
 {
   myParams.add(useDriftOption, "useDrift");
 }

◆ ~CSUpdateBase()

~CSUpdateBase ( )

override

Definition at line 38 of file CSUpdateBase.cpp.

References qmcplusplus::delete_iter(), CSUpdateBase::G1, and CSUpdateBase::L1.

 {
   delete_iter(G1.begin(), G1.end());
   delete_iter(L1.begin(), L1.end());
 }

Member Function Documentation

◆ computeSumRatio() [1/3]

void computeSumRatio	(	const std::vector< RealType > &	logpsi,
		const std::vector< RealType > &	avgNorm,
		std::vector< RealType > &	sumratio
	)

Definition at line 103 of file CSUpdateBase.cpp.

References qmcplusplus::exp(), and CSUpdateBase::nPsi.

Referenced by CSVMCUpdatePbyP::advanceWalker().

 {
   for (int ipsi = 0; ipsi < nPsi; ipsi++)
     sumrat[ipsi] = 1.0;
 
   for (int ipsi = 0; ipsi < nPsi - 1; ipsi++)
   {
     for (int jpsi = ipsi + 1; jpsi < nPsi; jpsi++)
     {
       RealType ratioij = avnorm[ipsi] / avnorm[jpsi] * std::exp(2.0 * (lpsi[jpsi] - lpsi[ipsi]));
       sumrat[ipsi] += ratioij;
       sumrat[jpsi] += 1.0 / ratioij;
     }
   }
 }

◆ computeSumRatio() [2/3]

void computeSumRatio	(	const Matrix< RealType > &	ratioij,
		std::vector< RealType > &	sumratio
	)

Definition at line 147 of file CSUpdateBase.cpp.

References CSUpdateBase::nPsi.

 {
   for (int ipsi = 0; ipsi < nPsi; ipsi++)
     sumrat[ipsi] = 1.0;
 
   for (int ipsi = 0; ipsi < nPsi - 1; ipsi++)
   {
     for (int jpsi = ipsi + 1; jpsi < nPsi; jpsi++)
     {
       sumrat[ipsi] += Ratioij[ipsi][jpsi];
       sumrat[jpsi] += Ratioij[jpsi][ipsi];
     }
   }
 }

◆ computeSumRatio() [3/3]

void computeSumRatio	(	const std::vector< RealType > &	logpsi,
		const std::vector< RealType > &	avgNorm,
		Matrix< RealType > &	ratioij,
		std::vector< RealType > &	sumratio
	)

Definition at line 123 of file CSUpdateBase.cpp.

References qmcplusplus::exp(), and CSUpdateBase::nPsi.

 {
   for (int ipsi = 0; ipsi < nPsi; ipsi++)
   {
     sumrat[ipsi]        = 1.0;
     Ratioij[ipsi][ipsi] = 1.0;
   }
 
   for (int ipsi = 0; ipsi < nPsi - 1; ipsi++)
   {
     for (int jpsi = ipsi + 1; jpsi < nPsi; jpsi++)
     {
       Ratioij[ipsi][jpsi] = avnorm[ipsi] / avnorm[jpsi] * std::exp(2.0 * (lpsi[jpsi] - lpsi[ipsi]));
       Ratioij[jpsi][ipsi] = 1.0 / Ratioij[ipsi][jpsi];
       sumrat[ipsi] += Ratioij[ipsi][jpsi];
       sumrat[jpsi] += Ratioij[jpsi][ipsi];
     }
   }
 }

◆ initCSWalkers()

void initCSWalkers	(	WalkerIter_t	it,
		WalkerIter_t	it_end,
		bool	resetNorms
	)

thisWalker.Drift=0.0; if(useDrift) { for(int ipsi=0; ipsi< nPsi; ipsi++) PAOps<RealType,DIM>::axpy(invsumratio[ipsi],Psi1[ipsi]->G,thisWalker.Drift); setScaledDrift(Tau,thisWalker.Drift); }

Definition at line 180 of file CSUpdateBase.cpp.

References qmcplusplus::app_error(), CSUpdateBase::avgNorm, CSUpdateBase::cumNorm, qmcplusplus::Units::charge::e, qmcplusplus::exp(), ParticleSet::G, Walker< t_traits, p_traits >::getPropertyBase(), ParticleSet::getTotalNum(), CSUpdateBase::H1, CSUpdateBase::invsumratio, CSUpdateBase::logNorm, CSUpdateBase::logpsi, Walker< t_traits, p_traits >::Multiplicity, CSUpdateBase::nPsi, Walker< t_traits, p_traits >::Properties, CSUpdateBase::Psi1, ParticleSet::R, Walker< t_traits, p_traits >::R, CSUpdateBase::ratioIJ, CSUpdateBase::resizeWorkSpace(), CSUpdateBase::sumratio, ParticleSet::update(), CSUpdateBase::useDrift, CSUpdateBase::useDriftOption, and QMCUpdateBase::W.

 {
   nPsi     = Psi1.size();
   useDrift = (useDriftOption == "yes");
   if (nPsi == 0)
   {
     app_error() << "  CSUpdateBase::initCSWalkers fails. Empyty Psi/H pairs" << std::endl;
     abort(); //FIX_ABORT
   }
   int nw = it_end - it; //W.getActiveWalkers();
   resizeWorkSpace(nw, W.getTotalNum());
   if (resetNorms)
     logNorm.resize(nPsi, 0.0);
   for (int ipsi = 0; ipsi < nPsi; ipsi++)
     avgNorm[ipsi] = std::exp(logNorm[ipsi]);
   int iw(0);
   while (it != it_end)
   {
     Walker_t& thisWalker(**it);
     W.R = thisWalker.R;
 
     W.update();
     //evalaute the wavefunction and hamiltonian
     for (int ipsi = 0; ipsi < nPsi; ipsi++)
     {
       logpsi[ipsi]                            = Psi1[ipsi]->evaluateLog(W);
       Psi1[ipsi]->G                           = W.G;
       thisWalker.Properties(ipsi, WP::LOGPSI) = logpsi[ipsi];
       RealType e = thisWalker.Properties(ipsi, WP::LOCALENERGY) = H1[ipsi]->evaluate(W);
       H1[ipsi]->saveProperty(thisWalker.getPropertyBase(ipsi));
       sumratio[ipsi] = 1.0;
     }
     //Check SIMONE's note
     //Compute the sum over j of Psi^2[j]/Psi^2[i] for each i
     int indexij(0);
     RealType* restrict rPtr = ratioIJ[iw];
     for (int ipsi = 0; ipsi < nPsi - 1; ipsi++)
     {
       for (int jpsi = ipsi + 1; jpsi < nPsi; jpsi++)
       {
         RealType r      = std::exp(2.0 * (logpsi[jpsi] - logpsi[ipsi]));
         rPtr[indexij++] = r * avgNorm[ipsi] / avgNorm[jpsi];
         sumratio[ipsi] += r;
         sumratio[jpsi] += 1.0 / r;
       }
     }
     //Re-use Multiplicity as the sumratio
     thisWalker.Multiplicity = sumratio[0];
     for (int ipsi = 0; ipsi < nPsi; ipsi++)
     {
       thisWalker.Properties(ipsi, WP::UMBRELLAWEIGHT) = invsumratio[ipsi] = 1.0 / sumratio[ipsi];
       cumNorm[ipsi] += 1.0 / sumratio[ipsi];
     }
     //DON't forget DRIFT!!!
     ///   thisWalker.Drift=0.0;
     ///   if(useDrift)
     ///  {
     ///     for(int ipsi=0; ipsi< nPsi; ipsi++)
     ///       PAOps<RealType,DIM>::axpy(invsumratio[ipsi],Psi1[ipsi]->G,thisWalker.Drift);
     ///     setScaledDrift(Tau,thisWalker.Drift);
     ///  }
     ++it;
     ++iw;
   }
 }

◆ initCSWalkersForPbyP()

void initCSWalkersForPbyP	(	WalkerIter_t	it,
		WalkerIter_t	it_end,
		bool	resetNorms
	)

Definition at line 246 of file CSUpdateBase.cpp.

References PooledMemory< T_scalar, Alloc >::allocate(), qmcplusplus::app_log(), CSUpdateBase::avgNorm, PooledMemory< T_scalar, Alloc >::clear(), CSUpdateBase::cumNorm, Walker< t_traits, p_traits >::DataSet, qmcplusplus::exp(), ParticleSet::G, CSUpdateBase::G1, Walker< t_traits, p_traits >::getPropertyBase(), ParticleSet::getTotalNum(), CSUpdateBase::H1, CSUpdateBase::invsumratio, ParticleSet::L, Walker< t_traits, p_traits >::L, CSUpdateBase::L1, CSUpdateBase::logNorm, CSUpdateBase::logpsi, Walker< t_traits, p_traits >::Multiplicity, CSUpdateBase::nPsi, qmcplusplus::print_mem(), Walker< t_traits, p_traits >::Properties, CSUpdateBase::Psi1, ParticleSet::R, Walker< t_traits, p_traits >::R, CSUpdateBase::ratio, CSUpdateBase::ratioIJ, Walker< t_traits, p_traits >::registerData(), CSUpdateBase::resizeWorkSpace(), PooledMemory< T_scalar, Alloc >::rewind(), CSUpdateBase::sumratio, ParticleSet::update(), QMCUpdateBase::UpdatePbyP, and QMCUpdateBase::W.

 {
   UpdatePbyP = true;
   nPsi       = Psi1.size();
   int nw     = it_end - it;
   int iw(0);
   resizeWorkSpace(nw, W.getTotalNum());
   //ratio is for temporary holding of psi_i(...r'...)/psi_i(...r...).
   ratio.resize(nPsi, 1.0);
 
   if (resetNorms)
     logNorm.resize(nPsi, 0.0);
   for (int ipsi = 0; ipsi < nPsi; ipsi++)
     avgNorm[ipsi] = std::exp(logNorm[ipsi]);
 
   for (; it != it_end; ++it)
   {
     Walker_t& awalker(**it);
     W.R = awalker.R;
     W.update(true);
     //W.loadWalker(awalker,UpdatePbyP);
     //    if (awalker.MDataSet.size()!=nPsi)
     //      awalker.MultDataSet.resize(nPsi);
 
     awalker.DataSet.clear();
     awalker.DataSet.rewind();
     awalker.registerData();
     for (int ipsi = 0; ipsi < nPsi; ipsi++)
     {
       Psi1[ipsi]->registerData(W, awalker.DataSet);
     }
     awalker.DataSet.allocate();
     for (int ipsi = 0; ipsi < nPsi; ipsi++)
     {
       Psi1[ipsi]->copyFromBuffer(W, awalker.DataSet);
       Psi1[ipsi]->evaluateLog(W);
       logpsi[ipsi]  = Psi1[ipsi]->updateBuffer(W, awalker.DataSet, false);
       Psi1[ipsi]->G = W.G;
       *G1[ipsi]     = W.G;
       Psi1[ipsi]->L = W.L;
       *L1[ipsi]     = W.L;
 
       awalker.Properties(ipsi, WP::LOGPSI)      = logpsi[ipsi];
       awalker.Properties(ipsi, WP::LOCALENERGY) = H1[ipsi]->evaluate(W);
       H1[ipsi]->saveProperty(awalker.getPropertyBase(ipsi));
       sumratio[ipsi] = 1.0;
     }
     awalker.G = W.G;
     awalker.L = W.L;
     //   randomize(awalker);
 
     int indexij(0);
     RealType* rPtr = ratioIJ[iw++];
     for (int ipsi = 0; ipsi < nPsi - 1; ipsi++)
     {
       for (int jpsi = ipsi + 1; jpsi < nPsi; jpsi++, indexij++)
       {
         RealType r = std::exp(2.0 * (logpsi[jpsi] - logpsi[ipsi]));
         //rPtr[indexij++]=r*avgNorm[ipsi]/avgNorm[jpsi];
         rPtr[indexij] = r * avgNorm[ipsi] / avgNorm[jpsi];
         sumratio[ipsi] += r;
         sumratio[jpsi] += 1.0 / r;
       }
     }
     //Re-use Multiplicity as the sumratio
     awalker.Multiplicity = sumratio[0];
     for (int ipsi = 0; ipsi < nPsi; ipsi++)
     {
       awalker.Properties(ipsi, WP::UMBRELLAWEIGHT) = invsumratio[ipsi] = 1.0 / sumratio[ipsi];
       cumNorm[ipsi] += 1.0 / sumratio[ipsi];
     }
   }
 #pragma omp master
   print_mem("Memory Usage after the buffer registration", app_log());
 }

◆ resizeWorkSpace()

void resizeWorkSpace	(	int	nw,
		int	nptcls
	)

Definition at line 44 of file CSUpdateBase.cpp.

References CSUpdateBase::avgNorm, CSUpdateBase::avgWeight, CSUpdateBase::cumNorm, QMCUpdateBase::dG, CSUpdateBase::G1, CSUpdateBase::g1_new, CSUpdateBase::g1_old, CSUpdateBase::instRij, CSUpdateBase::invsumratio, CSUpdateBase::L1, CSUpdateBase::logNorm, CSUpdateBase::logpsi, CSUpdateBase::nPsi, CSUpdateBase::Psi1, CSUpdateBase::ratio, CSUpdateBase::ratioIJ, CSUpdateBase::RatioIJ, Matrix< T, Alloc >::resize(), and CSUpdateBase::sumratio.

Referenced by CSUpdateBase::initCSWalkers(), and CSUpdateBase::initCSWalkersForPbyP().

 {
   if (logpsi.size())
     return;
   logpsi.resize(nPsi);
   ratio.resize(nPsi);
   sumratio.resize(nPsi);
   invsumratio.resize(nPsi);
   avgNorm.resize(nPsi, 1.0);
   logNorm.resize(nPsi, 0.0);
   cumNorm.resize(nPsi, 0.0);
   avgWeight.resize(nPsi, 1.0);
   instRij.resize(nPsi * (nPsi - 1) / 2);
   ratioIJ.resize(nw, nPsi * (nPsi - 1) / 2);
   RatioIJ.resize(nPsi, nPsi);
   dG.resize(nptcls);
 
   g1_new.resize(nPsi);
   g1_old.resize(nPsi);
 
   for (int ipsi = 0; ipsi < nPsi; ipsi++)
   {
     Psi1[ipsi]->G.resize(nptcls);
     Psi1[ipsi]->L.resize(nptcls);
     G1.push_back(new ParticleSet::ParticleGradient(nptcls));
     L1.push_back(new ParticleSet::ParticleLaplacian(nptcls));
   }
 }

◆ updateAvgWeights()

void updateAvgWeights ( )

Definition at line 91 of file CSUpdateBase.cpp.

References CSUpdateBase::avgWeight, CSUpdateBase::cumNorm, and CSUpdateBase::nPsi.

 {
   RealType winv = 1.0 / double(std::accumulate(cumNorm.begin(), cumNorm.end(), 0.0));
   for (int ipsi = 0; ipsi < nPsi; ipsi++)
   {
     avgWeight[ipsi] = cumNorm[ipsi] * winv;
     //  app_log()<<ipsi<<" "<<avgWeight[ipsi]<< std::endl;
     // avgNorm[ipsi]=0.5;
     cumNorm[ipsi] = 0;
   }
 }

◆ updateCSWalkers()

void updateCSWalkers	(	WalkerIter_t	it,
		WalkerIter_t	it_end
	)

thisWalker.Drift=0.0; if(useDrift) { for(int ipsi=0; ipsi< nPsi; ipsi++) PAOps<RealType,DIM>::axpy(invsumratio[ipsi],Psi1[ipsi]->G,thisWalker.Drift); setScaledDrift(Tau,thisWalker.Drift); }

Definition at line 322 of file CSUpdateBase.cpp.

References CSUpdateBase::avgNorm, qmcplusplus::exp(), ParticleSet::G, Walker< t_traits, p_traits >::getPropertyBase(), CSUpdateBase::H1, CSUpdateBase::invsumratio, CSUpdateBase::logpsi, Walker< t_traits, p_traits >::Multiplicity, CSUpdateBase::nPsi, Walker< t_traits, p_traits >::Properties, CSUpdateBase::Psi1, CSUpdateBase::ratioIJ, CSUpdateBase::sumratio, and QMCUpdateBase::W.

 {
   int iw = 0;
   while (it != it_end)
   {
     Walker_t& thisWalker(**it);
     Walker_t::WFBuffer_t& w_buffer((*it)->DataSet);
     //app_log()<<"DAMN.  YOU FOUND ME.  (updateCSWalkers called)\n";
     // w_buffer.rewind();
     //  W.updateBuffer(**it,w_buffer);
     //evalaute the wavefunction and hamiltonian
     for (int ipsi = 0; ipsi < nPsi; ipsi++)
     {
       //Need to modify the return value of WaveFunctionComponent::registerData
       logpsi[ipsi]                                 = Psi1[ipsi]->updateBuffer(W, (*it)->DataSet);
       Psi1[ipsi]->G                                = W.G;
       thisWalker.Properties(ipsi, WP::LOGPSI)      = logpsi[ipsi];
       thisWalker.Properties(ipsi, WP::LOCALENERGY) = H1[ipsi]->evaluate(W);
       H1[ipsi]->saveProperty(thisWalker.getPropertyBase(ipsi));
       sumratio[ipsi] = 1.0;
     }
     int indexij(0);
     RealType* rPtr = ratioIJ[iw];
     for (int ipsi = 0; ipsi < nPsi - 1; ipsi++)
     {
       for (int jpsi = ipsi + 1; jpsi < nPsi; jpsi++)
       {
         RealType r      = std::exp(2.0 * (logpsi[jpsi] - logpsi[ipsi]));
         rPtr[indexij++] = r * avgNorm[ipsi] / avgNorm[jpsi];
         sumratio[ipsi] += r;
         sumratio[jpsi] += 1.0 / r;
       }
     }
     //Re-use Multiplicity as the sumratio
     thisWalker.Multiplicity = sumratio[0];
     for (int ipsi = 0; ipsi < nPsi; ipsi++)
     {
       thisWalker.Properties(ipsi, WP::UMBRELLAWEIGHT) = invsumratio[ipsi] = 1.0 / sumratio[ipsi];
     }
     //DON't forget DRIFT!!!
     ///    thisWalker.Drift=0.0;
     ///    if(useDrift)
     ///    {
     ///      for(int ipsi=0; ipsi< nPsi; ipsi++)
     ///        PAOps<RealType,DIM>::axpy(invsumratio[ipsi],Psi1[ipsi]->G,thisWalker.Drift);
     ///      setScaledDrift(Tau,thisWalker.Drift);
     ///    }
     ++it;
     ++iw;
   }
 }

◆ updateNorms()

void updateNorms ( )

Definition at line 73 of file CSUpdateBase.cpp.

References CSUpdateBase::avgNorm, CSUpdateBase::cumNorm, qmcplusplus::log(), CSUpdateBase::logNorm, and CSUpdateBase::nPsi.

 {
   //for(int ipsi=0; ipsi< nPsi; ipsi++)
   //   cumNorm[ipsi]+=multiEstimator->getUmbrellaWeight(ipsi);
   //if(block==(equilBlocks-1) || block==(nBlocks-1)){
   //    app_log()<<"Inside UpdateNorm\n";
   RealType winv = 1.0 / double(std::accumulate(cumNorm.begin(), cumNorm.end(), 0.0));
   for (int ipsi = 0; ipsi < nPsi; ipsi++)
   {
     avgNorm[ipsi] = cumNorm[ipsi] * winv;
     // avgNorm[ipsi]=0.5;
     logNorm[ipsi] = std::log(avgNorm[ipsi]);
     // app_log()<<ipsi<<" "<<avgNorm[ipsi]<<" "<<logNorm[ipsi]<<" "<<winv<< std::endl;
     cumNorm[ipsi] = 0;
   }
 
   //}
 }

◆ updateRatioMatrix()

void updateRatioMatrix	(	const std::vector< RealType > &	ratio_pbyp,
		Matrix< RealType > &	ratioij
	)

Definition at line 164 of file CSUpdateBase.cpp.

References CSUpdateBase::nPsi.

Referenced by CSVMCUpdatePbyP::advanceWalker().

 {
   for (int ipsi = 0; ipsi < nPsi; ipsi++)
     Ratioij[ipsi][ipsi] = 1.0;
 
   for (int ipsi = 0; ipsi < nPsi - 1; ipsi++)
   {
     for (int jpsi = ipsi + 1; jpsi < nPsi; jpsi++)
     {
       Ratioij[ipsi][jpsi] = Ratioij[ipsi][jpsi] * ratio_i[jpsi] / ratio_i[ipsi];
       Ratioij[jpsi][ipsi] = 1.0 / Ratioij[ipsi][jpsi];
     }
   }
 }

Member Data Documentation

◆ avgNorm

std::vector<RealType> avgNorm

Definition at line 42 of file CSUpdateBase.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), CSUpdateBase::resizeWorkSpace(), CSUpdateBase::updateCSWalkers(), and CSUpdateBase::updateNorms().

◆ avgWeight

std::vector<RealType> avgWeight

Definition at line 43 of file CSUpdateBase.h.

Referenced by CSUpdateBase::resizeWorkSpace(), and CSUpdateBase::updateAvgWeights().

◆ cumNorm

std::vector<RealType> cumNorm

Definition at line 45 of file CSUpdateBase.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), CSUpdateBase::resizeWorkSpace(), CSUpdateBase::updateAvgWeights(), and CSUpdateBase::updateNorms().

◆ G1

std::vector<ParticleSet::ParticleGradient*> G1

Definition at line 59 of file CSUpdateBase.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), CSUpdateBase::initCSWalkersForPbyP(), CSUpdateBase::resizeWorkSpace(), and CSUpdateBase::~CSUpdateBase().

◆ g1_new

std::vector<GradType> g1_new

Definition at line 64 of file CSUpdateBase.h.

Referenced by CSUpdateBase::resizeWorkSpace().

◆ g1_old

std::vector<GradType> g1_old

Definition at line 63 of file CSUpdateBase.h.

Referenced by CSUpdateBase::resizeWorkSpace().

◆ H1

std::vector<QMCHamiltonian*> H1

a list of QMCHamiltonians for multiple method

Definition at line 55 of file CSUpdateBase.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), and CSUpdateBase::updateCSWalkers().

◆ instRij

std::vector<RealType> instRij

Definition at line 46 of file CSUpdateBase.h.

Referenced by CSUpdateBase::resizeWorkSpace().

◆ invsumratio

std::vector<RealType> invsumratio

Definition at line 41 of file CSUpdateBase.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), CSUpdateBase::resizeWorkSpace(), and CSUpdateBase::updateCSWalkers().

◆ L1

std::vector<ParticleSet::ParticleLaplacian*> L1

Definition at line 60 of file CSUpdateBase.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), CSUpdateBase::initCSWalkersForPbyP(), CSUpdateBase::resizeWorkSpace(), and CSUpdateBase::~CSUpdateBase().

◆ logNorm

std::vector<RealType> logNorm

Definition at line 44 of file CSUpdateBase.h.

Referenced by CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), CSUpdateBase::resizeWorkSpace(), and CSUpdateBase::updateNorms().

◆ logpsi

std::vector<RealType> logpsi

Definition at line 39 of file CSUpdateBase.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), CSUpdateBase::resizeWorkSpace(), and CSUpdateBase::updateCSWalkers().

◆ multiEstimator

CSEnergyEstimator* multiEstimator

multiple estimator

Definition at line 53 of file CSUpdateBase.h.

◆ nPsi

int nPsi

Definition at line 37 of file CSUpdateBase.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), CSUpdateBase::computeSumRatio(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), CSUpdateBase::resizeWorkSpace(), CSUpdateBase::updateAvgWeights(), CSUpdateBase::updateCSWalkers(), CSUpdateBase::updateNorms(), and CSUpdateBase::updateRatioMatrix().

◆ Psi1

std::vector<TrialWaveFunction*> Psi1

a list of TrialWaveFunctions for multiple method

Definition at line 57 of file CSUpdateBase.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), CSUpdateBase::resizeWorkSpace(), and CSUpdateBase::updateCSWalkers().

◆ ratio

std::vector<RealType> ratio

Definition at line 47 of file CSUpdateBase.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), CSUpdateBase::initCSWalkersForPbyP(), and CSUpdateBase::resizeWorkSpace().

◆ ratioIJ

Matrix<RealType> ratioIJ

Definition at line 48 of file CSUpdateBase.h.

Referenced by CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), CSUpdateBase::resizeWorkSpace(), and CSUpdateBase::updateCSWalkers().

◆ RatioIJ

Matrix<RealType> RatioIJ

Definition at line 51 of file CSUpdateBase.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), and CSUpdateBase::resizeWorkSpace().

◆ sumratio

std::vector<RealType> sumratio

Definition at line 40 of file CSUpdateBase.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), CSUpdateBase::resizeWorkSpace(), and CSUpdateBase::updateCSWalkers().

◆ useDrift

bool useDrift

Definition at line 38 of file CSUpdateBase.h.

Referenced by CSUpdateBase::initCSWalkers().

◆ useDriftOption

std::string useDriftOption

Definition at line 49 of file CSUpdateBase.h.

Referenced by CSUpdateBase::CSUpdateBase(), and CSUpdateBase::initCSWalkers().

The documentation for this class was generated from the following files:

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCDrivers/CorrelatedSampling/CSUpdateBase.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCDrivers/CorrelatedSampling/CSUpdateBase.cpp

Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ CSUpdateBase()

◆ ~CSUpdateBase()

Member Function Documentation

◆ computeSumRatio() [1/3]

◆ computeSumRatio() [2/3]

◆ computeSumRatio() [3/3]

◆ initCSWalkers()

◆ initCSWalkersForPbyP()

◆ resizeWorkSpace()

◆ updateAvgWeights()

◆ updateCSWalkers()

◆ updateNorms()

◆ updateRatioMatrix()

Member Data Documentation

◆ avgNorm

◆ avgWeight

◆ cumNorm

◆ G1

◆ g1_new

◆ g1_old

◆ H1

◆ instRij

◆ invsumratio

◆ L1

◆ logNorm

◆ logpsi

◆ multiEstimator

◆ nPsi

◆ Psi1

◆ ratio

◆ ratioIJ

◆ RatioIJ

◆ sumratio

◆ useDrift

◆ useDriftOption