Base class for update methods for each step. More...

Inheritance diagram for QMCUpdateBase:

Collaboration diagram for QMCUpdateBase:

Public Types
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 > >

Public Member Functions
	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	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

Protected Member Functions
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
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
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

Private Member Functions
void	setDefaults ()
	set default parameters More...

QMCUpdateBase &	operator= (const QMCUpdateBase &)
	Copy operator (disabled). More...

Private Attributes
NewTimer &	initWalkers_timer_

Detailed Description

Base class for update methods for each step.

QMCUpdateBase provides the common functions to update all the walkers for each time step. Derived classes should implement advanceWalkers to complete a step.

Definition at line 41 of file QMCUpdateBase.h.

Member Typedef Documentation

◆ BranchEngineType

using BranchEngineType = SimpleFixedNodeBranch

Definition at line 46 of file QMCUpdateBase.h.

◆ mPosType

using mPosType = PosType

Definition at line 51 of file QMCUpdateBase.h.

◆ mTensorType

using mTensorType = TensorType

Definition at line 52 of file QMCUpdateBase.h.

◆ Walker_t

using Walker_t = MCWalkerConfiguration::Walker_t

Definition at line 44 of file QMCUpdateBase.h.

◆ WalkerIter_t

using WalkerIter_t = MCWalkerConfiguration::iterator

Definition at line 45 of file QMCUpdateBase.h.

Constructor & Destructor Documentation

◆ QMCUpdateBase() [1/3]

QMCUpdateBase	(	MCWalkerConfiguration &	w,
		TrialWaveFunction &	psi,
		QMCHamiltonian &	h,
		RandomBase< FullPrecRealType > &	rg
	)

Constructor.

Definition at line 56 of file QMCUpdateBase.cpp.

References QMCUpdateBase::setDefaults().

     : csoffset(0),
       Traces(0),
       wlog_collector(0),
       W(w),
       Psi(psi),
       Guide(psi),
       H(h),
       RandomGen(rg),
       branchEngine(0),
       DriftModifier(0),
       Estimators(0),
       initWalkers_timer_(createGlobalTimer("QMCUpdateBase::WalkerInit", timer_level_medium))
 {
   setDefaults();
 }

◆ QMCUpdateBase() [2/3]

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

Alt Constructor.

Constructor.

Definition at line 34 of file QMCUpdateBase.cpp.

References QMCUpdateBase::setDefaults().

     : csoffset(0),
       Traces(0),
       wlog_collector(0),
       W(w),
       Psi(psi),
       Guide(guide),
       H(h),
       RandomGen(rg),
       branchEngine(0),
       DriftModifier(0),
       Estimators(0),
       initWalkers_timer_(createGlobalTimer("QMCUpdateBase::WalkerInit", timer_level_medium))
 {
   setDefaults();
 }

◆ ~QMCUpdateBase()

~QMCUpdateBase ( )

virtual

destructor

Definition at line 77 of file QMCUpdateBase.cpp.

77 {}

◆ QMCUpdateBase() [3/3]

QMCUpdateBase ( const QMCUpdateBase & )

protecteddelete

copy constructor (disabled)

Member Function Documentation

◆ acceptRatio()

RealType acceptRatio ( ) const

inline

Definition at line 90 of file QMCUpdateBase.h.

References QMCUpdateBase::nAccept, and QMCUpdateBase::nReject.

Referenced by QMCUpdateBase::stopBlock().

   {
     return static_cast<RealType>(nAccept) / static_cast<RealType>(nAccept + nReject);
   }

◆ accumulate()

void accumulate	(	WalkerIter_t	it,
		WalkerIter_t	it_end
	)

inline

Definition at line 187 of file QMCUpdateBase.h.

References EstimatorManagerBase::accumulate(), QMCUpdateBase::Estimators, and QMCUpdateBase::W.

187 { Estimators->accumulate(W, it, it_end); }

qmcplusplus::EstimatorManagerBase::accumulate

void accumulate(MCWalkerConfiguration &W)

accumulate the measurements

Definition: EstimatorManagerBase.cpp:349

qmcplusplus::QMCUpdateBase::Estimators

EstimatorManagerBase * Estimators

estimator

Definition: QMCUpdateBase.h:278

qmcplusplus::QMCUpdateBase::W

MCWalkerConfiguration & W

walker ensemble

Definition: QMCUpdateBase.h:264

◆ advanceWalker()

virtual void advanceWalker	(	Walker_t &	thisWalker,
		bool	recompute
	)

pure virtual

move a walker

Implemented in CSVMCUpdateAllWithDrift, CSVMCUpdatePbyPWithDriftFast, DMCUpdateAllWithKill, FakeUpdate, RMCUpdatePbyPWithDrift, CSVMCUpdateAll, RMCUpdateAllWithDrift, CSVMCUpdatePbyP, DMCUpdatePbyPL2, DMCUpdatePbyPWithRejectionFast, SOVMCUpdatePbyP, VMCUpdatePbyP, VMCUpdateAll, DMCUpdateAllWithRejection, SODMCUpdatePbyPWithRejectionFast, and SOVMCUpdateAll.

Referenced by QMCUpdateBase::advanceWalkers().

◆ advanceWalkerForEE()

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

inlinevirtual

Definition at line 199 of file QMCUpdateBase.h.

   {
     return 0.0;
   };

◆ advanceWalkers()

void advanceWalkers	(	WalkerIter_t	it,
		WalkerIter_t	it_end,
		bool	recompute
	)

virtual

advance walkers executed at each step

Derived classes implement how to move walkers and accept/reject moves.

Reimplemented in RMCUpdatePbyPWithDrift, and RMCUpdateAllWithDrift.

Definition at line 359 of file QMCUpdateBase.cpp.

References QMCUpdateBase::advanceWalker().

Referenced by qmcplusplus::TEST_CASE().

 {
   for (; it != it_end; ++it)
   {
     advanceWalker(**it, recompute);
   }
 }

◆ checkLogAndGL()

void checkLogAndGL	(	ParticleSet &	pset,
		TrialWaveFunction &	twf,
		const std::string_view	location
	)

staticprotected

check logpsi and grad and lap against values computed from scratch

Definition at line 292 of file QMCUpdateBase.cpp.

References qmcplusplus::abs(), qmcplusplus::dot(), qmcplusplus::exp(), qmcplusplus::pset, qmcplusplus::sqrt(), and qmcplusplus::twf.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdatePbyP::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), and DMCUpdatePbyPWithRejectionFast::advanceWalker().

 {
   bool success = true;
   TrialWaveFunction::LogValue log_value{twf.getLogPsi(), twf.getPhase()};
   ParticleSet::ParticleGradient G_saved  = twf.G;
   ParticleSet::ParticleLaplacian L_saved = twf.L;
 
   pset.update();
   twf.evaluateLog(pset);
 
   RealType threshold;
   // mixed precision can't make this test with cuda direct inversion
   if constexpr (std::is_same<RealType, FullPrecRealType>::value)
     threshold = 100 * std::numeric_limits<float>::epsilon();
   else
     threshold = 500 * std::numeric_limits<float>::epsilon();
 
   std::ostringstream msg;
   auto& ref_G = twf.G;
   auto& ref_L = twf.L;
   TrialWaveFunction::LogValue ref_log{twf.getLogPsi(), twf.getPhase()};
   if (std::abs(std::exp(log_value) - std::exp(ref_log)) > std::abs(std::exp(ref_log)) * threshold)
   {
     success = false;
     msg << "Logpsi " << log_value << " ref " << ref_log << std::endl;
   }
 
   for (int iel = 0; iel < ref_G.size(); iel++)
   {
     auto grad_diff = ref_G[iel] - G_saved[iel];
     if (std::sqrt(std::abs(dot(grad_diff, grad_diff))) > std::sqrt(std::abs(dot(ref_G[iel], ref_G[iel]))) * threshold)
     {
       success = false;
       msg << "Grad[" << iel << "] ref = " << ref_G[iel] << " wrong = " << G_saved[iel] << " Delta " << grad_diff
           << std::endl;
     }
 
     auto lap_diff = ref_L[iel] - L_saved[iel];
     if (std::abs(lap_diff) > std::abs(ref_L[iel]) * threshold)
     {
       // very hard to check mixed precision case, only print, no error out
       if (std::is_same<RealType, FullPrecRealType>::value)
         success = false;
       msg << "lap[" << iel << "] ref = " << ref_L[iel] << " wrong = " << L_saved[iel] << " Delta " << lap_diff
           << std::endl;
     }
   }
 
   std::cerr << msg.str();
   if (!success)
     throw std::runtime_error(std::string("checkLogAndGL failed at ") + std::string(location) + std::string("\n"));
 }

◆ getLogs()

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

inline

Definition at line 140 of file QMCUpdateBase.h.

References TrialWaveFunction::getLogs(), and QMCUpdateBase::Psi.

140 { Psi.getLogs(logs); }

qmcplusplus::TrialWaveFunction::getLogs

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

Definition: TrialWaveFunction.cpp:940

qmcplusplus::QMCUpdateBase::Psi

TrialWaveFunction & Psi

trial function

Definition: QMCUpdateBase.h:266

◆ getNodeCorrection()

QMCUpdateBase::RealType getNodeCorrection	(	const ParticleSet::ParticleGradient &	g,
		ParticleSet::ParticlePos &	gscaled
	)

protected

evaluate the ratio of scaled velocity and velocity

Parameters

g	gradient
gscaled	scaled gradient

Returns: the ratio

Definition at line 282 of file QMCUpdateBase.cpp.

References QMCUpdateBase::MassInvP, qmcplusplus::setScaledDriftPbyPandNodeCorr(), and QMCUpdateBase::Tau.

 {
   //setScaledDrift(m_tauovermass,g,gscaled);
   //RealType vsq=Dot(g,g);
   //RealType x=m_tauovermass*vsq;
   //return (vsq<std::numeric_limits<RealType>::epsilon())? 1.0:((-1.0+std::sqrt(1.0+2.0*x))/x);
   return setScaledDriftPbyPandNodeCorr(Tau, MassInvP, g, gscaled);
 }

◆ getSpinMass()

RealType getSpinMass ( )

inline

Definition at line 136 of file QMCUpdateBase.h.

References QMCUpdateBase::spinMass.

136 { return spinMass; }

qmcplusplus::QMCUpdateBase::spinMass

RealType spinMass

spin mass

Definition: QMCUpdateBase.h:75

◆ getTau()

RealType getTau ( )

inline

Definition at line 111 of file QMCUpdateBase.h.

References QMCUpdateBase::Tau.

   {
     //SpeciesSet tspecies(W.getSpeciesSet());
     //int massind=tspecies.addAttribute("mass");
     //RealType mass = tspecies(massind,0);
     //return m_tauovermass*mass;
     return Tau;
   }

◆ initWalkers()

void initWalkers	(	WalkerIter_t	it,
		WalkerIter_t	it_end
	)

virtual

initialize Walker for walker update

Reimplemented in RMCUpdatePbyPWithDrift, and RMCUpdateAllWithDrift.

Definition at line 217 of file QMCUpdateBase.cpp.

References QMCUpdateBase::drift, QMCHamiltonian::evaluate(), TrialWaveFunction::evaluateLog(), ParticleSet::G, TrialWaveFunction::getPhase(), QMCUpdateBase::H, QMCUpdateBase::initWalkers_timer_, ParticleSet::L, QMCUpdateBase::MassInvP, QMCUpdateBase::Psi, ParticleSet::R, QMCHamiltonian::saveProperty(), qmcplusplus::setScaledDriftPbyPandNodeCorr(), QMCUpdateBase::Tau, ParticleSet::update(), QMCUpdateBase::UpdatePbyP, QMCUpdateBase::W, and qmcplusplus::walker.

 {
   ScopedTimer local(initWalkers_timer_);
   UpdatePbyP = false;
   //ignore different mass
   //RealType tauovermass = Tau*MassInv[0];
   for (; it != it_end; ++it)
   {
     auto& walker = *it;
     W.R          = walker->R;
     W.update();
     RealType logpsi(Psi.evaluateLog(W));
     walker->G         = W.G;
     walker->L         = W.L;
     RealType nodecorr = setScaledDriftPbyPandNodeCorr(Tau, MassInvP, W.G, drift);
     RealType ene      = H.evaluate(W);
     // cannot call auxHevalate() here because walkers are not initialized
     // for example, DensityEstimator needs the weights of the walkers
     //H.auxHevaluate(W);
     walker->resetProperty(logpsi, Psi.getPhase(), ene, 0.0, 0.0, nodecorr);
     walker->Weight = 1.0;
     H.saveProperty(walker->getPropertyBase());
   }
 }

◆ initWalkersForPbyP()

void initWalkersForPbyP	(	WalkerIter_t	it,
		WalkerIter_t	it_end
	)

virtual

initialize Walker buffers for PbyP update

Reimplemented in RMCUpdatePbyPWithDrift.

Definition at line 242 of file QMCUpdateBase.cpp.

 {
   ScopedTimer local(initWalkers_timer_);
   UpdatePbyP = true;
   if (it == it_end)
   {
     // a particular case, no walker enters in this call.
     // but need to free the memory of Psi.
     Walker_t dummy_walker(W.getTotalNum());
     dummy_walker.Properties = W.Properties;
     dummy_walker.registerData();
     Psi.registerData(W, dummy_walker.DataSet);
   }
   for (; it != it_end; ++it)
   {
     Walker_t& awalker(**it);
     W.R     = awalker.R;
     W.spins = awalker.spins;
     W.update();
     if (awalker.DataSet.size())
       awalker.DataSet.clear();
     awalker.DataSet.rewind();
     awalker.registerData();
     Psi.registerData(W, awalker.DataSet);
     awalker.DataSet.allocate();
     // This from here on should happen in the scope of the block
     Psi.copyFromBuffer(W, awalker.DataSet);
     Psi.evaluateLog(W);
     RealType logpsi = Psi.updateBuffer(W, awalker.DataSet, false);
     W.saveWalker(awalker);
     RealType eloc = H.evaluate(W);
     awalker.resetProperty(logpsi, Psi.getPhase(), eloc);
     H.auxHevaluate(W, awalker);
     H.saveProperty(awalker.getPropertyBase());
     awalker.Weight = 1.;
   }
 #pragma omp master
   print_mem("Memory Usage after the buffer registration", app_log());
 }

◆ logBackwardGF()

RealType logBackwardGF ( const ParticleSet::ParticlePos & displ )

inline

Definition at line 234 of file QMCUpdateBase.h.

References qmcplusplus::dot(), ParticleSet::getTotalNum(), QMCUpdateBase::SqrtTauOverMass, and QMCUpdateBase::W.

Referenced by DMCUpdateAllWithRejection::advanceWalker(), VMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), and CSVMCUpdateAllWithDrift::advanceWalker().

   {
     RealType logGb = 0.0;
     for (int iat = 0; iat < W.getTotalNum(); ++iat)
     {
       RealType mass_over_tau = 1.0 / (SqrtTauOverMass[iat] * SqrtTauOverMass[iat]);
       logGb += 0.5 * dot(displ[iat], displ[iat]) * mass_over_tau;
     }
     return -logGb;
   }

◆ operator=()

QMCUpdateBase& operator= ( const QMCUpdateBase & )

inlineprivate

Copy operator (disabled).

Definition at line 315 of file QMCUpdateBase.h.

315 { return *this; }

◆ put()

bool put ( xmlNodePtr cur )

virtual

process options

Reimplemented in RMCUpdateAllWithDrift, and RMCUpdatePbyPWithDrift.

Definition at line 102 of file QMCUpdateBase.cpp.

References qmcplusplus::ALL_OFF, qmcplusplus::CHECKGL_AFTER_LOAD, qmcplusplus::CHECKGL_AFTER_MOVES, qmcplusplus::CHECKGL_AFTER_TMOVE, QMCUpdateBase::debug_checks_, QMCUpdateBase::debug_checks_str_, QMCUpdateBase::H, QMCUpdateBase::myParams, ParameterSet::put(), qmcplusplus::Units::time::s, and QMCHamiltonian::setNonLocalMoves().

Referenced by RMCUpdateAllWithDrift::put(), RMCUpdatePbyPWithDrift::put(), and qmcplusplus::TEST_CASE().

 {
   H.setNonLocalMoves(cur);
   bool s = myParams.put(cur);
   if (debug_checks_str_ == "no")
     debug_checks_ = DriverDebugChecks::ALL_OFF;
   else
   {
     if (debug_checks_str_ == "all" || debug_checks_str_ == "checkGL_after_load")
       debug_checks_ |= DriverDebugChecks::CHECKGL_AFTER_LOAD;
     if (debug_checks_str_ == "all" || debug_checks_str_ == "checkGL_after_moves")
       debug_checks_ |= DriverDebugChecks::CHECKGL_AFTER_MOVES;
     if (debug_checks_str_ == "all" || debug_checks_str_ == "checkGL_after_tmove")
       debug_checks_ |= DriverDebugChecks::CHECKGL_AFTER_TMOVE;
   }
   return s;
 }

◆ resetRun()

void resetRun	(	BranchEngineType *	brancher,
		EstimatorManagerBase *	est,
		TraceManager *	traces,
		const DriftModifierBase *	driftmodifer
	)

reset the QMCUpdateBase parameters

Parameters

brancher engine which handles branching

Update time-step variables to move walkers

Definition at line 130 of file QMCUpdateBase.cpp.

References QMCUpdateBase::branchEngine, QMCUpdateBase::deltaR, QMCUpdateBase::deltaS, QMCUpdateBase::dG, QMCUpdateBase::dL, QMCUpdateBase::drift, QMCUpdateBase::DriftModifier, QMCUpdateBase::Estimators, QMCUpdateBase::G, ParticleSet::getLattice(), SimpleFixedNodeBranch::getTau(), ParticleSet::getTotalNum(), QMCUpdateBase::L, QMCUpdateBase::m_oneover2tau, QMCUpdateBase::m_r2max, QMCUpdateBase::m_sqrttau, QMCUpdateBase::m_tauovermass, QMCUpdateBase::MassInvP, QMCUpdateBase::MassInvS, QMCUpdateBase::NumPtcl, qmcplusplus::sqrt(), QMCUpdateBase::SqrtTauOverMass, QMCUpdateBase::Tau, QMCUpdateBase::Traces, QMCUpdateBase::UpdatePbyP, and QMCUpdateBase::W.

Referenced by QMCUpdateBase::resetRun2(), and qmcplusplus::TEST_CASE().

 {
   Estimators    = est;
   branchEngine  = brancher;
   DriftModifier = driftmodifer;
   Traces        = traces;
 
   NumPtcl = W.getTotalNum();
   deltaR.resize(NumPtcl);
   deltaS.resize(NumPtcl);
   drift.resize(NumPtcl);
   G.resize(NumPtcl);
   dG.resize(NumPtcl);
   L.resize(NumPtcl);
   dL.resize(NumPtcl);
   //set the default tau-mass related values with electrons
   Tau           = brancher->getTau();
   m_tauovermass = Tau * MassInvS[0];
   m_oneover2tau = 0.5 / (m_tauovermass);
   m_sqrttau     = std::sqrt(m_tauovermass);
   if (!UpdatePbyP)
   {
     // store sqrt(tau/mass)
     SqrtTauOverMass.resize(W.getTotalNum());
     for (int iat = 0; iat < W.getTotalNum(); ++iat)
       SqrtTauOverMass[iat] = std::sqrt(Tau * MassInvP[iat]);
   }
   //app_log() << "  QMCUpdateBase::resetRun m/tau=" << m_tauovermass << std::endl;
   if (m_r2max < 0)
     m_r2max = W.getLattice().LR_rc * W.getLattice().LR_rc;
   //app_log() << "  Setting the bound for the displacement std::max(r^2) = " <<  m_r2max << std::endl;
 }

◆ resetRun2()

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

Definition at line 120 of file QMCUpdateBase.cpp.

References QMCUpdateBase::resetRun(), and QMCUpdateBase::wlog_collector.

 {
   wlog_collector    = wlog_collector_;
   resetRun(brancher,est,traces,driftmodifer);
 }

◆ RMC_checkIndex()

int RMC_checkIndex	(	int	N,
		int	NMax
	)

inline

Definition at line 216 of file QMCUpdateBase.h.

References qmcplusplus::Units::force::N.

   {
     if (N < 0)
       return N + NMax;
     else if (N >= NMax)
       return N - NMax;
     else
       return N;
   }

◆ RMC_checkWalkerBounds()

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

inline

Definition at line 226 of file QMCUpdateBase.h.

   {
     if (it >= last)
       it -= (last - first);
     else if (it < first)
       it += (last - first);
   }

◆ set_step()

void set_step ( int step )

inline

Definition at line 142 of file QMCUpdateBase.h.

References ParticleSet::current_step, and QMCUpdateBase::W.

142 { W.current_step = step; }

qmcplusplus::ParticleSet::current_step

int current_step

current MC step

Definition: ParticleSet.h:134

qmcplusplus::QMCUpdateBase::W

MCWalkerConfiguration & W

walker ensemble

Definition: QMCUpdateBase.h:264

◆ setDefaults()

void setDefaults ( )

private

set default parameters

Definition at line 79 of file QMCUpdateBase.cpp.

References ParameterSet::add(), SpeciesSet::addAttribute(), QMCUpdateBase::debug_checks_str_, ParticleSet::first(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), ParticleSet::groups(), ParticleSet::last(), QMCUpdateBase::m_r2max, QMCUpdateBase::MassInvP, QMCUpdateBase::MassInvS, QMCUpdateBase::MaxAge, QMCUpdateBase::myParams, QMCUpdateBase::nSubSteps, QMCUpdateBase::NumPtcl, QMCUpdateBase::UpdatePbyP, QMCUpdateBase::UseDrift, and QMCUpdateBase::W.

Referenced by QMCUpdateBase::QMCUpdateBase().

 {
   UpdatePbyP = true;
   UseDrift   = true;
   NumPtcl    = 0;
   nSubSteps  = 1;
   MaxAge     = 10;
   m_r2max    = -1;
   myParams.add(m_r2max, "maxDisplSq"); //maximum displacement
   myParams.add(debug_checks_str_, "debug_checks", {"no", "all", "checkGL_after_moves"});
   //store 1/mass per species
   SpeciesSet tspecies(W.getSpeciesSet());
   assert(tspecies.getTotalNum() == W.groups());
   int massind = tspecies.addAttribute("mass");
   MassInvS.resize(tspecies.getTotalNum());
   for (int ig = 0; ig < tspecies.getTotalNum(); ++ig)
     MassInvS[ig] = 1.0 / tspecies(massind, ig);
   MassInvP.resize(W.getTotalNum());
   for (int ig = 0; ig < W.groups(); ++ig)
     for (int iat = W.first(ig); iat < W.last(ig); ++iat)
       MassInvP[iat] = MassInvS[ig];
 }

◆ setMultiplicity() [1/2]

void setMultiplicity	(	WalkerIter_t	it,
		WalkerIter_t	it_end
	)

set the multiplicity of the walkers to branch

Definition at line 345 of file QMCUpdateBase.cpp.

References QMCUpdateBase::MaxAge, omptarget::min(), QMCUpdateBase::RandomGen, and qmcplusplus::walker.

Referenced by DMCUpdateAllWithRejection::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), and DMCUpdateAllWithKill::advanceWalker().

 {
   for (; it != it_end; ++it)
   {
     auto& walker = *it;
     RealType M   = walker->Weight;
     if (walker->Age > MaxAge)
       M = std::min((RealType)0.5, M);
     else if (walker->Age > 0)
       M = std::min((RealType)1.0, M);
     walker->Multiplicity = M + RandomGen();
   }
 }

◆ setMultiplicity() [2/2]

void setMultiplicity ( Walker_t & awalker ) const

inline

Definition at line 163 of file QMCUpdateBase.h.

References Walker< t_traits, p_traits >::Age, BLAS::cone, QMCUpdateBase::MaxAge, omptarget::min(), Walker< t_traits, p_traits >::Multiplicity, QMCUpdateBase::RandomGen, and Walker< t_traits, p_traits >::Weight.

   {
     constexpr RealType onehalf(0.5);
     constexpr RealType cone(1);
     RealType M = awalker.Weight;
     if (awalker.Age > MaxAge)
       M = std::min(onehalf, M);
     else if (awalker.Age > 0)
       M = std::min(cone, M);
     awalker.Multiplicity = M + RandomGen();
   }

◆ setSpinMass()

void setSpinMass ( RealType m )

inline

Definition at line 138 of file QMCUpdateBase.h.

References qmcplusplus::Units::distance::m, and QMCUpdateBase::spinMass.

138 { spinMass = m; }

qmcplusplus::QMCUpdateBase::spinMass

RealType spinMass

spin mass

Definition: QMCUpdateBase.h:75

qmcplusplus::Units::distance::m

const real m

Definition: unit_conversion.h:37

◆ setTau()

void setTau ( RealType t )

inline

Definition at line 120 of file QMCUpdateBase.h.

References QMCUpdateBase::m_oneover2tau, QMCUpdateBase::m_sqrttau, QMCUpdateBase::m_tauovermass, QMCUpdateBase::MassInvS, qmcplusplus::sqrt(), and QMCUpdateBase::Tau.

   {
     //SpeciesSet tspecies(W.getSpeciesSet());
     //int massind=tspecies.addAttribute("mass");
     //RealType mass = tspecies(massind,0);
     //RealType oneovermass = 1.0/mass;
     //RealType oneoversqrtmass = std::sqrt(oneovermass);
     //  //     Tau=brancher->getTau();
     //  //     assert (Tau==i);
     //m_tauovermass = i/mass;
     Tau           = t;
     m_tauovermass = t * MassInvS[0];
     m_oneover2tau = 0.5 / (m_tauovermass);
     m_sqrttau     = std::sqrt(m_tauovermass);
   }

◆ startBlock()

void startBlock ( int steps )

prepare to start a block

Parameters

steps number of steps within the block

Definition at line 194 of file QMCUpdateBase.cpp.

References QMCUpdateBase::Estimators, QMCUpdateBase::nAccept, QMCUpdateBase::nAllRejected, QMCUpdateBase::nNodeCrossing, QMCUpdateBase::NonLocalMoveAccepted, QMCUpdateBase::nReject, WalkerLogCollector::startBlock(), EstimatorManagerBase::startBlock(), TraceManager::startBlock(), QMCUpdateBase::Traces, and QMCUpdateBase::wlog_collector.

Referenced by qmcplusplus::TEST_CASE().

 {
   Estimators->startBlock(steps);
 #if !defined(REMOVE_TRACEMANAGER)
   Traces->startBlock(steps);
 #endif
   if(wlog_collector)
     wlog_collector->startBlock();
   nAccept              = 0;
   nReject              = 0;
   nAllRejected         = 0;
   nNodeCrossing        = 0;
   NonLocalMoveAccepted = 0;
 }

◆ startRun()

void startRun	(	int	blocks,
		bool	record
	)

start a run

Definition at line 166 of file QMCUpdateBase.cpp.

References APP_ABORT, QMCUpdateBase::Estimators, QMCUpdateBase::H, QMCHamiltonian::initialize_traces(), TraceManager::initialize_traces(), EstimatorManagerBase::start(), QMCUpdateBase::Traces, and QMCUpdateBase::W.

 {
   Estimators->start(blocks, record);
 #if !defined(REMOVE_TRACEMANAGER)
   if (!Traces)
   {
     APP_ABORT(
         "QMCUpdateBase::startRun\n  derived QMCDriver class has not setup trace clones properly\n  null TraceManager "
         "pointer encountered in derived QMCUpdateBase class\n  see VMCLinearOptOMP.cpp for a correct minimal interface "
         "(search on 'trace')\n  refer to changes made in SVN revision 6597 for further guidance");
   }
   H.initialize_traces(*Traces, W);
   Traces->initialize_traces();
 #endif
 }

◆ stopBlock()

void stopBlock ( bool collectall = true )

stop a block

Definition at line 209 of file QMCUpdateBase.cpp.

References QMCUpdateBase::acceptRatio(), QMCUpdateBase::Estimators, EstimatorManagerBase::stopBlock(), TraceManager::stopBlock(), and QMCUpdateBase::Traces.

 {
   Estimators->stopBlock(acceptRatio(), collectall);
 #if !defined(REMOVE_TRACEMANAGER)
   Traces->stopBlock();
 #endif
 }

◆ stopRun()

void stopRun ( )

stop a run

Definition at line 182 of file QMCUpdateBase.cpp.

References QMCUpdateBase::Estimators, and EstimatorManagerBase::stop().

182 { Estimators->stop(); }

qmcplusplus::EstimatorManagerBase::stop

void stop()

stop a qmc run

Definition: EstimatorManagerBase.cpp:243

qmcplusplus::QMCUpdateBase::Estimators

EstimatorManagerBase * Estimators

estimator

Definition: QMCUpdateBase.h:278

◆ stopRun2()

void stopRun2 ( )

Definition at line 186 of file QMCUpdateBase.cpp.

References QMCHamiltonian::finalize_traces(), TraceManager::finalize_traces(), QMCUpdateBase::H, and QMCUpdateBase::Traces.

 {
 #if !defined(REMOVE_TRACEMANAGER)
   H.finalize_traces();
   Traces->finalize_traces();
 #endif
 }

Member Data Documentation

◆ branchEngine

const BranchEngineType* branchEngine

protected

branch engine, stateless reference to the one in QMCDriver

Definition at line 274 of file QMCUpdateBase.h.

Referenced by DMCUpdateAllWithRejection::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), and QMCUpdateBase::resetRun().

◆ csoffset

RealType csoffset

normalization offset for cs type runs.

Definition at line 206 of file QMCUpdateBase.h.

◆ debug_checks_

DriverDebugChecks debug_checks_ = DriverDebugChecks::ALL_OFF

determine additional checks for debugging purpose

Definition at line 58 of file QMCUpdateBase.h.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdatePbyP::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), and QMCUpdateBase::put().

◆ debug_checks_str_

std::string debug_checks_str_

Definition at line 59 of file QMCUpdateBase.h.

Referenced by QMCUpdateBase::put(), and QMCUpdateBase::setDefaults().

◆ deltaR

ParticleSet::ParticlePos deltaR

protected

temporary storage for random displacement

Definition at line 290 of file QMCUpdateBase.h.

Referenced by SOVMCUpdateAll::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), VMCUpdateAll::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), and QMCUpdateBase::resetRun().

◆ deltaS

ParticleSet::ParticleScalar deltaS

protected

temporart storage for spin displacement

Definition at line 292 of file QMCUpdateBase.h.

Referenced by SOVMCUpdateAll::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), and QMCUpdateBase::resetRun().

◆ dG

ParticleSet::ParticleGradient dG

protected

Definition at line 294 of file QMCUpdateBase.h.

Referenced by QMCUpdateBase::resetRun(), and CSUpdateBase::resizeWorkSpace().

◆ dL

ParticleSet::ParticleLaplacian dL

protected

Definition at line 296 of file QMCUpdateBase.h.

Referenced by QMCUpdateBase::resetRun().

◆ drift

ParticleSet::ParticlePos drift

protected

temporary storage for drift

Definition at line 288 of file QMCUpdateBase.h.

Referenced by DMCUpdateAllWithRejection::advanceWalker(), VMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), RMCUpdateAllWithDrift::initWalkers(), QMCUpdateBase::initWalkers(), and QMCUpdateBase::resetRun().

◆ DriftModifier

const DriftModifierBase* DriftModifier

protected

drift modifer, stateless reference to the one in QMCDriver

Definition at line 276 of file QMCUpdateBase.h.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdatePbyP::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), and QMCUpdateBase::resetRun().

◆ Estimators

EstimatorManagerBase* Estimators

protected

estimator

Definition at line 278 of file QMCUpdateBase.h.

Referenced by RMCUpdateAllWithDrift::accumulate(), RMCUpdatePbyPWithDrift::accumulate(), QMCUpdateBase::accumulate(), QMCUpdateBase::resetRun(), QMCUpdateBase::startBlock(), QMCUpdateBase::startRun(), QMCUpdateBase::stopBlock(), and QMCUpdateBase::stopRun().

◆ G

ParticleSet::ParticleGradient G

protected

storage for differential gradients for PbyP update

Definition at line 294 of file QMCUpdateBase.h.

Referenced by QMCUpdateBase::resetRun().

◆ Guide

TrialWaveFunction& Guide

protected

guide function

Definition at line 268 of file QMCUpdateBase.h.

◆ H

QMCHamiltonian& H

protected

◆ initWalkers_timer_

NewTimer& initWalkers_timer_

private

Definition at line 317 of file QMCUpdateBase.h.

Referenced by QMCUpdateBase::initWalkers(), and QMCUpdateBase::initWalkersForPbyP().

◆ L

ParticleSet::ParticleLaplacian L

protected

storage for differential laplacians for PbyP update

Definition at line 296 of file QMCUpdateBase.h.

Referenced by QMCUpdateBase::resetRun().

◆ m_oneover2tau

RealType m_oneover2tau

protected

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

Definition at line 256 of file QMCUpdateBase.h.

Referenced by RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), QMCUpdateBase::resetRun(), and QMCUpdateBase::setTau().

◆ m_r2max

RealType m_r2max

protected

maximum displacement^2

Definition at line 262 of file QMCUpdateBase.h.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), QMCUpdateBase::resetRun(), and QMCUpdateBase::setDefaults().

◆ m_sqrttau

RealType m_sqrttau

protected

Time-step factor $\sqrt{\tau}$ .

Definition at line 258 of file QMCUpdateBase.h.

Referenced by RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), QMCUpdateBase::resetRun(), and QMCUpdateBase::setTau().

◆ m_tauovermass

RealType m_tauovermass

protected

tau/mass

Definition at line 260 of file QMCUpdateBase.h.

Referenced by RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), QMCUpdateBase::resetRun(), and QMCUpdateBase::setTau().

◆ MassInvP

std::vector<RealType> MassInvP

protected

1/Mass per particle

Definition at line 284 of file QMCUpdateBase.h.

Referenced by DMCUpdateAllWithRejection::advanceWalker(), VMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), QMCUpdateBase::getNodeCorrection(), RMCUpdateAllWithDrift::initWalkers(), QMCUpdateBase::initWalkers(), QMCUpdateBase::resetRun(), and QMCUpdateBase::setDefaults().

◆ MassInvS

std::vector<RealType> MassInvS

protected

1/Mass per species

Definition at line 282 of file QMCUpdateBase.h.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), QMCUpdateBase::resetRun(), QMCUpdateBase::setDefaults(), and QMCUpdateBase::setTau().

◆ MaxAge

IndexType MaxAge

MaxAge>0 indicates branch is done.

Definition at line 61 of file QMCUpdateBase.h.

Referenced by RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), QMCUpdateBase::setDefaults(), and QMCUpdateBase::setMultiplicity().

◆ myParams

ParameterSet myParams

protected

parameters

Definition at line 280 of file QMCUpdateBase.h.

Referenced by CSUpdateBase::CSUpdateBase(), QMCUpdateBase::put(), and QMCUpdateBase::setDefaults().

◆ nAccept

IndexType nAccept

◆ nAllRejected

IndexType nAllRejected

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

Definition at line 67 of file QMCUpdateBase.h.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdatePbyP::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), and QMCUpdateBase::startBlock().

◆ nNodeCrossing

IndexType nNodeCrossing

Total number of node crossings per block.

Definition at line 69 of file QMCUpdateBase.h.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), and QMCUpdateBase::startBlock().

◆ NonLocalMoveAccepted

IndexType NonLocalMoveAccepted

Total numer of non-local moves accepted.

Definition at line 71 of file QMCUpdateBase.h.

Referenced by DMCUpdateAllWithRejection::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), and QMCUpdateBase::startBlock().

◆ nReject

IndexType nReject

◆ nSubSteps

int nSubSteps

number of steps per measurement

Definition at line 56 of file QMCUpdateBase.h.

Referenced by SOVMCUpdateAll::advanceWalker(), VMCUpdateAll::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), VMCUpdatePbyP::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), and QMCUpdateBase::setDefaults().

◆ NumPtcl

IndexType NumPtcl

protected

number of particles

Definition at line 254 of file QMCUpdateBase.h.

Referenced by QMCUpdateBase::resetRun(), and QMCUpdateBase::setDefaults().

◆ Psi

TrialWaveFunction& Psi

protected

◆ RandomGen

RandomBase<FullPrecRealType>& RandomGen

protected

random number generator

Definition at line 272 of file QMCUpdateBase.h.

Referenced by SOVMCUpdateAll::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), VMCUpdateAll::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), and QMCUpdateBase::setMultiplicity().

◆ spinMass

RealType spinMass

spin mass

Definition at line 75 of file QMCUpdateBase.h.

Referenced by SOVMCUpdateAll::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), QMCUpdateBase::getSpinMass(), and QMCUpdateBase::setSpinMass().

◆ SqrtTauOverMass

std::vector<RealType> SqrtTauOverMass

protected

sqrt(tau/Mass) per particle

Definition at line 286 of file QMCUpdateBase.h.

Referenced by SOVMCUpdateAll::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), VMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), QMCUpdateBase::logBackwardGF(), and QMCUpdateBase::resetRun().

◆ Tau

RealType Tau

◆ Traces

TraceManager* Traces

traces

Definition at line 247 of file QMCUpdateBase.h.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), QMCUpdateBase::resetRun(), QMCUpdateBase::startBlock(), QMCUpdateBase::startRun(), QMCUpdateBase::stopBlock(), and QMCUpdateBase::stopRun2().

◆ UpdatePbyP

bool UpdatePbyP

protected

update particle-by-particle

Definition at line 252 of file QMCUpdateBase.h.

Referenced by CSVMCUpdateAll::CSVMCUpdateAll(), CSVMCUpdateAllWithDrift::CSVMCUpdateAllWithDrift(), DMCUpdateAllWithKill::DMCUpdateAllWithKill(), DMCUpdateAllWithRejection::DMCUpdateAllWithRejection(), CSUpdateBase::initCSWalkersForPbyP(), QMCUpdateBase::initWalkers(), RMCUpdatePbyPWithDrift::initWalkersForPbyP(), QMCUpdateBase::initWalkersForPbyP(), QMCUpdateBase::resetRun(), QMCUpdateBase::setDefaults(), SOVMCUpdateAll::SOVMCUpdateAll(), and VMCUpdateAll::VMCUpdateAll().

◆ UseDrift

bool UseDrift

use Drift

Definition at line 77 of file QMCUpdateBase.h.

Referenced by SOVMCUpdateAll::advanceWalker(), VMCUpdateAll::advanceWalker(), VMCUpdatePbyP::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), and QMCUpdateBase::setDefaults().

◆ W

MCWalkerConfiguration& W

protected

walker ensemble

Definition at line 264 of file QMCUpdateBase.h.

Referenced by RMCUpdateAllWithDrift::accumulate(), RMCUpdatePbyPWithDrift::accumulate(), QMCUpdateBase::accumulate(), SOVMCUpdateAll::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), VMCUpdateAll::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), RMCUpdateAllWithDrift::initWalkers(), RMCUpdatePbyPWithDrift::initWalkers(), QMCUpdateBase::initWalkers(), RMCUpdatePbyPWithDrift::initWalkersForPbyP(), QMCUpdateBase::initWalkersForPbyP(), QMCUpdateBase::logBackwardGF(), QMCUpdateBase::resetRun(), QMCUpdateBase::set_step(), QMCUpdateBase::setDefaults(), QMCUpdateBase::startRun(), and CSUpdateBase::updateCSWalkers().

◆ wlog_collector

WalkerLogCollector* wlog_collector

Definition at line 248 of file QMCUpdateBase.h.

Referenced by DMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdatePbyP::advanceWalker(), QMCUpdateBase::resetRun2(), and QMCUpdateBase::startBlock().

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

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

Public Types

Public Member Functions

Public Attributes

Protected Member Functions

Static Protected Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

◆ BranchEngineType

◆ mPosType

◆ mTensorType

◆ Walker_t

◆ WalkerIter_t

Constructor & Destructor Documentation

◆ QMCUpdateBase() [1/3]

◆ QMCUpdateBase() [2/3]

◆ ~QMCUpdateBase()

◆ QMCUpdateBase() [3/3]

Member Function Documentation

◆ acceptRatio()

◆ accumulate()

◆ advanceWalker()

◆ advanceWalkerForEE()

◆ advanceWalkers()

◆ checkLogAndGL()

◆ getLogs()

◆ getNodeCorrection()

◆ getSpinMass()

◆ getTau()

◆ initWalkers()

◆ initWalkersForPbyP()

◆ logBackwardGF()

◆ operator=()

◆ put()

◆ resetRun()

◆ resetRun2()

◆ RMC_checkIndex()

◆ RMC_checkWalkerBounds()

◆ set_step()

◆ setDefaults()

◆ setMultiplicity() [1/2]

◆ setMultiplicity() [2/2]

◆ setSpinMass()

◆ setTau()

◆ startBlock()

◆ startRun()

◆ stopBlock()

◆ stopRun()

◆ stopRun2()

Member Data Documentation

◆ branchEngine

◆ csoffset

◆ debug_checks_

◆ debug_checks_str_

◆ deltaR

◆ deltaS

◆ dG

◆ dL

◆ drift

◆ DriftModifier

◆ Estimators

◆ G

◆ Guide

◆ H

◆ initWalkers_timer_

◆ L

◆ m_oneover2tau

◆ m_r2max

◆ m_sqrttau

◆ m_tauovermass

◆ MassInvP

◆ MassInvS

◆ MaxAge

◆ myParams

◆ nAccept

◆ nAllRejected

◆ nNodeCrossing

◆ NonLocalMoveAccepted