A container class to represent a walker. More...

Inheritance diagram for Walker< t_traits, p_traits >:

Collaboration diagram for Walker< t_traits, p_traits >:

Public Types
enum	{ DIM = t_traits::DIM }

using	WP = WalkerProperties::Indexes

using	RealType = typename t_traits::RealType
	typedef for real data type More...

using	FullPrecRealType = typename t_traits::FullPrecRealType
	typedef for estimator real data type More...

using	ValueType = typename t_traits::ValueType
	typedef for value data type. More...

using	ParticlePos = typename p_traits::ParticlePos
	array of particles More...

using	ParticleScalar = typename p_traits::ParticleScalar
	array of scalars More...

using	ParticleGradient = typename p_traits::ParticleGradient
	array of gradients More...

using	ParticleLaplacian = typename p_traits::ParticleLaplacian
	array of laplacians More...

using	SingleParticleValue = typename p_traits::SingleParticleValue
	typedef for value data type. More...

using	PropertyContainer_t = ConstantSizeMatrix< FullPrecRealType, std::allocator< FullPrecRealType > >
	typedef for the property container, fixed size More...

using	WFBuffer_t = PooledMemory< FullPrecRealType >

using	Buffer_t = PooledData< RealType >

long	walker_id_ = 0
	}@ More...

long	parent_id_ = 0
	in legacy the ancients have said only: id reserved for forward walking More...

bool	has_been_on_wire_ = false

int	Generation = 0
	allegedly DMCgeneration PD: I can find no evidence it is ever updated anywhere in the code. More...

int	Age = 0
	Age of this walker age is incremented when a walker is not moved after a sweep. More...

FullPrecRealType	Weight = 1.0
	Weight of the walker. More...

FullPrecRealType	Multiplicity = 1.0
	Number of copies for branching When Multiplicity = 0, this walker will be destroyed. More...

bool	SendInProgress
	mark true if this walker is being sent. More...

bool	wasTouched = true
	if true, this walker is either copied or tranferred from another MPI rank. More...

ParticlePos	R
	The configuration vector (3N-dimensional vector to store the positions of all the particles for a single walker) More...

ParticleScalar	spins

ParticleLaplacian	L
	$\nabla_i d\log \Psi for the i-th particle / ParticleGradient G; /*$ ^2_i d for the i-th particle More...

PropertyContainer_t	Properties
	scalar properties of a walker More...

std::vector< std::vector< FullPrecRealType > >	PropertyHistory
	Property history vector. More...

std::vector< int >	PHindex

WFBuffer_t	DataSet
	buffer for the data for particle-by-particle update More...

size_t	block_end

size_t	scalar_end

bool	get_has_been_on_wire () const

void	set_has_been_on_wire (bool tf)

long	getWalkerID () const

long	getParentID () const

void	setWalkerID (long walker_id)
	set function for walker walker_id_ only necessary because as an optimization we reuse walkers. More...

void	setParentID (long parent_id)

	Walker (int nptcl=0)
	create a walker for n-particles More...

	Walker (const Walker &a)

	Walker (const Walker &a, long walker_id, long parent_id)

	Walker (long walker_id, long parent_id, int nptcl=0)
	create a valid walker for n-particles (batched version) the goal is for this walker is valid after construction without the need for more initialization functions to be called. More...

int	addPropertyHistory (int leng)

void	deletePropertyHistory ()

void	resetPropertyHistory ()

void	addPropertyHistoryPoint (int index, FullPrecRealType data)

FullPrecRealType	getPropertyHistorySum (int index, int endN)

Walker &	operator= (const Walker &a)
	assignment operator More...

int	size () const
	return the number of particles per walker More...

void	resize (int nptcl)
	resize for n particles More...

void	makeCopy (const Walker &a)
	copy the content of a walker More...

FullPrecRealType *	getPropertyBase ()

const FullPrecRealType *	getPropertyBase () const

FullPrecRealType *	getPropertyBase (int i)
	return the address of the i-th properties More...

const FullPrecRealType *	getPropertyBase (int i) const
	return the address of the i-th properties More...

void	resetProperty (FullPrecRealType logpsi, FullPrecRealType sigN, FullPrecRealType ene)
	reset the property of a walker More...

void	resetProperty (FullPrecRealType logpsi, FullPrecRealType sigN, FullPrecRealType ene, FullPrecRealType r2a, FullPrecRealType r2p, FullPrecRealType vq)
	reset the property of a walker More...

void	willDie ()
	marked to die More...

void	reset ()
	reset the walker weight, multiplicity and age More...

void	resizeProperty (int n, int m)

size_t	byteSize ()
	byte size for a packed message More...

void	registerData ()

void	copyFromBuffer ()

void	updateBuffer ()

template<class Msg >
Msg &	putMessage (Msg &m)

template<class Msg >
Msg &	getMessage (Msg &m)

Detailed Description

template<typename t_traits, typename p_traits>
class qmcplusplus::Walker< t_traits, p_traits >

A container class to represent a walker.

A walker stores the particle configurations {R} and a property container. RealTypehe template (P)articleSet(A)ttribute is a generic container of position types. RealTypehe template (G)radient(A)ttribute is a generic container of gradients types. Data members for each walker

walker_id_ : identity for a walker. default is 0.
Age : generation after a move is accepted.
Weight : weight to take the ensemble averages
Multiplicity : multiplicity for branching. Probably can be removed.
Properties : 2D container. RealType first index corresponds to the H/Psi index and second index >=WP::NUMPROPERTIES.
DataSet : a contiguous buffer providing a state snapshot of most/all walker data. Much complicated state management arises in keeping this up to date, or purposefully out of sync with actual datamembers. Here and in TWF, HAMs and PARTICLE sets associated with the walker.

Definition at line 49 of file Walker.h.

Member Typedef Documentation

◆ Buffer_t

using Buffer_t = PooledData<RealType>

Definition at line 81 of file Walker.h.

◆ FullPrecRealType

using FullPrecRealType = typename t_traits::FullPrecRealType

typedef for estimator real data type

Definition at line 60 of file Walker.h.

◆ ParticleGradient

using ParticleGradient = typename p_traits::ParticleGradient

array of gradients

Definition at line 68 of file Walker.h.

◆ ParticleLaplacian

using ParticleLaplacian = typename p_traits::ParticleLaplacian

array of laplacians

Definition at line 70 of file Walker.h.

◆ ParticlePos

using ParticlePos = typename p_traits::ParticlePos

array of particles

Definition at line 64 of file Walker.h.

◆ ParticleScalar

using ParticleScalar = typename p_traits::ParticleScalar

array of scalars

Definition at line 66 of file Walker.h.

◆ PropertyContainer_t

using PropertyContainer_t = ConstantSizeMatrix<FullPrecRealType, std::allocator<FullPrecRealType> >

typedef for the property container, fixed size

Definition at line 75 of file Walker.h.

◆ RealType

using RealType = typename t_traits::RealType

typedef for real data type

Definition at line 58 of file Walker.h.

◆ SingleParticleValue

using SingleParticleValue = typename p_traits::SingleParticleValue

typedef for value data type.

Definition at line 72 of file Walker.h.

◆ ValueType

using ValueType = typename t_traits::ValueType

typedef for value data type.

Definition at line 62 of file Walker.h.

◆ WFBuffer_t

using WFBuffer_t = PooledMemory<FullPrecRealType>

Not really "buffers", "walker message" also used to serialize walker, rename

Definition at line 80 of file Walker.h.

◆ WP

using WP = WalkerProperties::Indexes

Definition at line 52 of file Walker.h.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

Enumerator
DIM

Definition at line 53 of file Walker.h.

   {
     DIM = t_traits::DIM
   };

Constructor & Destructor Documentation

◆ Walker() [1/4]

Walker ( int nptcl = 0 )

inlineexplicit

create a walker for n-particles

Definition at line 157 of file Walker.h.

                                         : Properties(1, WP::NUMPROPERTIES, 1, WP::MAXPROPERTIES)
   {
     if (nptcl > 0)
       resize(nptcl);
   }

◆ Walker() [2/4]

Walker ( const Walker< t_traits, p_traits > & a )

inline

Definition at line 163 of file Walker.h.

163 : Properties(1, WP::NUMPROPERTIES, 1, WP::MAXPROPERTIES) { makeCopy(a); }

qmcplusplus::Walker::Properties

PropertyContainer_t Properties

scalar properties of a walker

Definition: Walker.h:125

qmcplusplus::Walker::makeCopy

void makeCopy(const Walker &a)

copy the content of a walker

Definition: Walker.h:247

◆ Walker() [3/4]

Walker	(	const Walker< t_traits, p_traits > &	a,
		long	walker_id,
		long	parent_id
	)

inline

Definition at line 164 of file Walker.h.

       : walker_id_(walker_id), parent_id_(parent_id), Properties(1, WP::NUMPROPERTIES, 1, WP::MAXPROPERTIES)
   {
     makeCopy(a);
   }

◆ Walker() [4/4]

Walker	(	long	walker_id,
		long	parent_id,
		int	nptcl = `0`
	)

inlineexplicit

create a valid walker for n-particles (batched version) the goal is for this walker is valid after construction without the need for more initialization functions to be called.

Definition at line 174 of file Walker.h.

       : walker_id_(walker_id), parent_id_(parent_id), Properties(1, WP::NUMPROPERTIES, 1, WP::MAXPROPERTIES)
   {
     if (nptcl > 0)
       resize(nptcl);
   }

Member Function Documentation

◆ addPropertyHistory()

int addPropertyHistory ( int leng )

inline

Definition at line 181 of file Walker.h.

   {
     int newL = PropertyHistory.size();
     PropertyHistory.push_back(std::vector<RealType>(leng, 0.0));
     PHindex.push_back(0);
     return newL;
   }

◆ addPropertyHistoryPoint()

void addPropertyHistoryPoint	(	int	index,
		FullPrecRealType	data
	)

inline

Definition at line 203 of file Walker.h.

Referenced by ForwardWalking::evaluate(), and ForwardWalking::rejectedMove().

   {
     PropertyHistory[index][PHindex[index]] = (data);
     PHindex[index]++;
     if (PHindex[index] == PropertyHistory[index].size())
       PHindex[index] = 0;
     //       PropertyHistory[index].pop_back();
   }

◆ byteSize()

size_t byteSize ( )

inline

byte size for a packed message

walker_id_, Age, Properties, R, Drift, DataSet is packed

Definition at line 357 of file Walker.h.

   {
     // TODO: fix this! this is a non intuitive side effect for a size call
     //       breaks a bunch of things that could be const
     if (!DataSet.size())
     {
       registerData();
       DataSet.allocate();
     }
     return DataSet.byteSize();
   }

◆ copyFromBuffer()

void copyFromBuffer ( )

inline

Definition at line 402 of file Walker.h.

Referenced by Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::getMessage().

   {
     assert(DataSet.size() != 0);
     DataSet.rewind();
     DataSet >> walker_id_ >> parent_id_ >> Generation >> Age;
     // vectors
     assert(R.size() != 0);
     DataSet.get(R.first_address(), R.last_address());
     assert(spins.size() != 0);
     DataSet.get(spins.first_address(), spins.last_address());
 #if !defined(SOA_MEMORY_OPTIMIZED)
     assert(G.size() != 0);
     DataSet.get(G.first_address(), G.last_address());
     assert(L.size() != 0);
     DataSet.get(L.first_address(), L.last_address());
 #endif
     DataSet.get(Properties.data(), Properties.data() + Properties.capacity());
     for (int iat = 0; iat < PropertyHistory.size(); iat++)
       DataSet.get(PropertyHistory[iat].data(), PropertyHistory[iat].data() + PropertyHistory[iat].size());
     DataSet.get(PHindex.data(), PHindex.data() + PHindex.size());
     assert(block_end == DataSet.current());
     assert(scalar_end == DataSet.current_scalar());
   }

◆ deletePropertyHistory()

void deletePropertyHistory ( )

inline

Definition at line 189 of file Walker.h.

189 { PropertyHistory.clear(); }

qmcplusplus::Walker::PropertyHistory

std::vector< std::vector< FullPrecRealType > > PropertyHistory

Property history vector.

Definition: Walker.h:131

◆ get_has_been_on_wire()

bool get_has_been_on_wire ( ) const

inline

Definition at line 144 of file Walker.h.

144 { return has_been_on_wire_; }

qmcplusplus::Walker::has_been_on_wire_

bool has_been_on_wire_

Definition: Walker.h:141

◆ getMessage()

Msg& getMessage ( Msg & m )

inline

Definition at line 462 of file Walker.h.

   {
     if (!DataSet.size())
     {
       registerData();
       DataSet.allocate();
     }
     m.Unpack(DataSet.data(), DataSet.size());
     copyFromBuffer();
     return m;
   }

◆ getParentID()

long getParentID ( ) const

inline

Definition at line 149 of file Walker.h.

149 { return parent_id_; }

qmcplusplus::Walker::parent_id_

long parent_id_

in legacy the ancients have said only: id reserved for forward walking

Definition: Walker.h:92

◆ getPropertyBase() [1/4]

FullPrecRealType* getPropertyBase ( )

inline

Definition at line 277 of file Walker.h.

Referenced by RMCLocalEnergyEstimator::accumulate(), LocalEnergyEstimator::accumulate(), CSEnergyEstimator::accumulate(), SOVMCUpdateAll::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdateAll::advanceWalker(), VMCUpdatePbyP::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), ForwardWalking::calculate(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), QMCUpdateBase::initWalkersForPbyP(), and CSUpdateBase::updateCSWalkers().

277 { return Properties.data(); }

qmcplusplus::Walker::Properties

PropertyContainer_t Properties

scalar properties of a walker

Definition: Walker.h:125

qmcplusplus::ConstantSizeMatrix::data

T * data()

Definition: ConstantSizeMatrix.hpp:151

◆ getPropertyBase() [2/4]

const FullPrecRealType* getPropertyBase ( ) const

inline

Definition at line 280 of file Walker.h.

280 { return Properties.data(); }

qmcplusplus::Walker::Properties

PropertyContainer_t Properties

scalar properties of a walker

Definition: Walker.h:125

qmcplusplus::ConstantSizeMatrix::data

T * data()

Definition: ConstantSizeMatrix.hpp:151

◆ getPropertyBase() [3/4]

FullPrecRealType* getPropertyBase ( int i )

inline

return the address of the i-th properties

Definition at line 283 of file Walker.h.

283 { return Properties[i]; }

qmcplusplus::Walker::Properties

PropertyContainer_t Properties

scalar properties of a walker

Definition: Walker.h:125

◆ getPropertyBase() [4/4]

const FullPrecRealType* getPropertyBase ( int i ) const

inline

return the address of the i-th properties

Definition at line 286 of file Walker.h.

286 { return Properties[i]; }

qmcplusplus::Walker::Properties

PropertyContainer_t Properties

scalar properties of a walker

Definition: Walker.h:125

◆ getPropertyHistorySum()

FullPrecRealType getPropertyHistorySum	(	int	index,
		int	endN
	)

inline

Definition at line 212 of file Walker.h.

   {
     FullPrecRealType mean = 0.0;
     typename std::vector<FullPrecRealType>::const_iterator phStart;
     phStart = PropertyHistory[index].begin() + PHindex[index];
     for (int i = 0; i < endN; phStart++, i++)
     {
       if (phStart >= PropertyHistory[index].end())
         phStart -= PropertyHistory[index].size();
       mean += (*phStart);
     }
     return mean;
   }

◆ getWalkerID()

long getWalkerID ( ) const

inline

Definition at line 148 of file Walker.h.

148 { return walker_id_; }

qmcplusplus::Walker::walker_id_

long walker_id_

}@

Definition: Walker.h:88

◆ makeCopy()

void makeCopy ( const Walker< t_traits, p_traits > & a )

inline

copy the content of a walker

Definition at line 247 of file Walker.h.

Referenced by Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::operator=(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::Walker().

   {
     walker_id_   = a.walker_id_;
     parent_id_   = a.parent_id_;
     Generation   = a.Generation;
     Age          = a.Age;
     Weight       = a.Weight;
     Multiplicity = a.Multiplicity;
     if (R.size() != a.R.size())
       resize(a.R.size());
     R = a.R;
     if (spins.size() != a.spins.size())
       resize(a.spins.size());
     spins = a.spins;
 #if !defined(SOA_MEMORY_OPTIMIZED)
     G = a.G;
     L = a.L;
 #endif
     Properties.copy(a.Properties);
     DataSet    = a.DataSet;
     block_end  = a.block_end;
     scalar_end = a.scalar_end;
     if (PropertyHistory.size() != a.PropertyHistory.size())
       PropertyHistory.resize(a.PropertyHistory.size());
     for (int i = 0; i < PropertyHistory.size(); i++)
       PropertyHistory[i] = a.PropertyHistory[i];
     PHindex = a.PHindex;
   }

◆ operator=()

Walker& operator= ( const Walker< t_traits, p_traits > & a )

inline

assignment operator

Definition at line 227 of file Walker.h.

   {
     if (this != &a)
       makeCopy(a);
     return *this;
   }

◆ putMessage()

Msg& putMessage ( Msg & m )

inline

Definition at line 448 of file Walker.h.

   {
     // Pack DataSet buffer
     if (!DataSet.size())
     {
       registerData();
       DataSet.allocate();
     }
     updateBuffer();
     m.Pack(DataSet.data(), DataSet.size());
     return m;
   }

◆ registerData()

void registerData ( )

inline

Definition at line 369 of file Walker.h.

Referenced by Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::byteSize(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::getMessage(), CSUpdateBase::initCSWalkersForPbyP(), QMCUpdateBase::initWalkersForPbyP(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::putMessage().

   {
     // walker data must be placed at the beginning
     assert(DataSet.size() == 0);
     // scalars
     DataSet.add(walker_id_);
     DataSet.add(parent_id_);
     DataSet.add(Generation);
     DataSet.add(Age);
     // vectors
     assert(R.size() != 0);
     DataSet.add(R.first_address(), R.last_address());
     assert(spins.size() != 0);
     DataSet.add(spins.first_address(), spins.last_address());
 #if !defined(SOA_MEMORY_OPTIMIZED)
     assert(G.size() != 0);
     DataSet.add(G.first_address(), G.last_address());
     assert(L.size() != 0);
     DataSet.add(L.first_address(), L.last_address());
 #endif
     //Don't add the nLocal but the actual allocated size.  We want to register once for the life of a
     //walker so we leave space for additional properties.
     DataSet.add(Properties.data(), Properties.data() + Properties.capacity());
     //DataSet.add(Properties.first_address(), Properties.last_address());
 
     // \todo likely to be broken if the Properties change above is needed.
     for (int iat = 0; iat < PropertyHistory.size(); iat++)
       DataSet.add(PropertyHistory[iat].data(), PropertyHistory[iat].data() + PropertyHistory[iat].size());
     DataSet.add(PHindex.data(), PHindex.data() + PHindex.size());
     block_end  = DataSet.current();
     scalar_end = DataSet.current_scalar();
   }

◆ reset()

void reset ( )

inline

reset the walker weight, multiplicity and age

Definition at line 343 of file Walker.h.

   {
     Age          = 0;
     Multiplicity = 1.0e0;
     Weight       = 1.0e0;
   }

◆ resetProperty() [1/2]

void resetProperty	(	FullPrecRealType	logpsi,
		FullPrecRealType	sigN,
		FullPrecRealType	ene
	)

inline

reset the property of a walker

Parameters

logpsi	$\log \|\Psi\|$
sigN	sign of the trial wavefunction
ene	the local energy

Assign the values and reset the age but leave the weight and multiplicity

Definition at line 296 of file Walker.h.

Referenced by SOVMCUpdateAll::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdateAll::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdatePbyPWithDrift::initWalkersForPbyP(), QMCUpdateBase::initWalkersForPbyP(), and WaveFunctionTester::runRatioTest().

   {
     Age = 0;
     //Weight=1.0;
     Properties(WP::LOGPSI)      = logpsi;
     Properties(WP::SIGN)        = sigN;
     Properties(WP::LOCALENERGY) = ene;
   }

◆ resetProperty() [2/2]

void resetProperty	(	FullPrecRealType	logpsi,
		FullPrecRealType	sigN,
		FullPrecRealType	ene,
		FullPrecRealType	r2a,
		FullPrecRealType	r2p,
		FullPrecRealType	vq
	)

inline

reset the property of a walker

Parameters

logpsi	$\log \|\Psi\|$
sigN	sign of the trial wavefunction
ene	the local energy
r2a	for the accepted moves
r2p	for the proposed moves
vq	$\bar{V}/V$ scaling to control node divergency in JCP 93

Assign the values and reset the age but leave the weight and multiplicity

Definition at line 316 of file Walker.h.

   {
     Age                         = 0;
     Properties(WP::LOGPSI)      = logpsi;
     Properties(WP::SIGN)        = sigN;
     Properties(WP::LOCALENERGY) = ene;
     Properties(WP::R2ACCEPTED)  = r2a;
     Properties(WP::R2PROPOSED)  = r2p;
     Properties(WP::DRIFTSCALE)  = vq;
   }

◆ resetPropertyHistory()

void resetPropertyHistory ( )

inline

Definition at line 191 of file Walker.h.

   {
     for (int i = 0; i < PropertyHistory.size(); i++)
     {
       PHindex[i] = 0;
       for (int k = 0; k < PropertyHistory[i].size(); k++)
       {
         PropertyHistory[i][k] = 0.0;
       }
     }
   }

◆ resize()

void resize ( int nptcl )

inline

resize for n particles

Definition at line 238 of file Walker.h.

Referenced by Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::makeCopy(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::Walker().

   {
     R.resize(nptcl);
     spins.resize(nptcl);
     G.resize(nptcl);
     L.resize(nptcl);
   }

◆ resizeProperty()

void resizeProperty	(	int	n,
		int	m
	)

inline

Definition at line 350 of file Walker.h.

350 { Properties.resize(n, m); }

qmcplusplus::Walker::Properties

PropertyContainer_t Properties

scalar properties of a walker

Definition: Walker.h:125

qmcplusplus::Units::distance::m

const real m

Definition: unit_conversion.h:37

qmcplusplus::ConstantSizeMatrix::resize

void resize(size_t m, size_t n)

Definition: ConstantSizeMatrix.hpp:161

qmcplusplus::n

int n

Definition: test_cuBLAS_LU.cpp:216

◆ set_has_been_on_wire()

void set_has_been_on_wire ( bool tf )

inline

Definition at line 145 of file Walker.h.

145 { has_been_on_wire_ = tf; }

qmcplusplus::Walker::has_been_on_wire_

bool has_been_on_wire_

Definition: Walker.h:141

◆ setParentID()

void setParentID ( long parent_id )

inline

Definition at line 154 of file Walker.h.

154 { parent_id_ = parent_id; }

qmcplusplus::Walker::parent_id_

long parent_id_

in legacy the ancients have said only: id reserved for forward walking

Definition: Walker.h:92

◆ setWalkerID()

void setWalkerID ( long walker_id )

inline

set function for walker walker_id_ only necessary because as an optimization we reuse walkers.

Definition at line 153 of file Walker.h.

153 { walker_id_ = walker_id; }

qmcplusplus::Walker::walker_id_

long walker_id_

}@

Definition: Walker.h:88

◆ size()

int size ( void ) const

inline

return the number of particles per walker

Definition at line 235 of file Walker.h.

Referenced by Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::addPropertyHistoryPoint().

235 { return R.size(); }

qmcplusplus::Walker::R

ParticlePos R

The configuration vector (3N-dimensional vector to store the positions of all the particles for a sin...

Definition: Walker.h:114

◆ updateBuffer()

void updateBuffer ( )

inline

Definition at line 428 of file Walker.h.

Referenced by Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::putMessage().

   {
     DataSet.rewind();
     DataSet << walker_id_ << parent_id_ << Generation << Age;
     // vectors
     DataSet.put(R.first_address(), R.last_address());
     DataSet.put(spins.first_address(), spins.last_address());
 #if !defined(SOA_MEMORY_OPTIMIZED)
     DataSet.put(G.first_address(), G.last_address());
     DataSet.put(L.first_address(), L.last_address());
 #endif
     DataSet.put(Properties.data(), Properties.data() + Properties.capacity());
     for (int iat = 0; iat < PropertyHistory.size(); iat++)
       DataSet.put(PropertyHistory[iat].data(), PropertyHistory[iat].data() + PropertyHistory[iat].size());
     DataSet.put(PHindex.data(), PHindex.data() + PHindex.size());
     assert(block_end == DataSet.current());
     assert(scalar_end == DataSet.current_scalar());
   }

◆ willDie()

void willDie ( )

inline

marked to die

Multiplicity and weight are set to zero.

Definition at line 336 of file Walker.h.

Referenced by DMCUpdateAllWithKill::advanceWalker().

   {
     Multiplicity = 0;
     Weight       = 0.0;
   }

Member Data Documentation

◆ Age

int Age = 0

Age of this walker age is incremented when a walker is not moved after a sweep.

Definition at line 100 of file Walker.h.

Referenced by SOVMCUpdateAll::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdateAll::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::copyFromBuffer(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::makeCopy(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::registerData(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::reset(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::resetProperty(), QMCUpdateBase::setMultiplicity(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::updateBuffer().

◆ block_end

size_t block_end

Definition at line 136 of file Walker.h.

Referenced by Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::copyFromBuffer(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::makeCopy(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::registerData(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::updateBuffer().

◆ DataSet

WFBuffer_t DataSet

buffer for the data for particle-by-particle update

Definition at line 135 of file Walker.h.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::byteSize(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::copyFromBuffer(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::getMessage(), CSUpdateBase::initCSWalkersForPbyP(), RMCUpdatePbyPWithDrift::initWalkersForPbyP(), QMCUpdateBase::initWalkersForPbyP(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::makeCopy(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::putMessage(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::registerData(), WaveFunctionTester::runCloneTest(), WaveFunctionTester::runNodePlot(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioTest2(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::updateBuffer().

◆ Generation

int Generation = 0

allegedly DMCgeneration PD: I can find no evidence it is ever updated anywhere in the code.

Definition at line 98 of file Walker.h.

Referenced by Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::copyFromBuffer(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::makeCopy(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::registerData(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::updateBuffer().

◆ has_been_on_wire_

bool has_been_on_wire_ = false

private

Definition at line 141 of file Walker.h.

Referenced by Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::get_has_been_on_wire(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::set_has_been_on_wire().

◆ L

ParticleLaplacian L

$\nabla_i d\log \Psi for the i-th particle */ ParticleGradient G; /**$ ^2_i d for the i-th particle

Definition at line 122 of file Walker.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), MCSample::convertToWalker(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::copyFromBuffer(), CSUpdateBase::initCSWalkersForPbyP(), RMCUpdatePbyPWithDrift::initWalkersForPbyP(), ParticleSet::loadWalker(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::makeCopy(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::registerData(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::resize(), ParticleSet::saveWalker(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::updateBuffer().

◆ Multiplicity

FullPrecRealType Multiplicity = 1.0

Number of copies for branching When Multiplicity = 0, this walker will be destroyed.

Definition at line 106 of file Walker.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::makeCopy(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::reset(), QMCUpdateBase::setMultiplicity(), CSUpdateBase::updateCSWalkers(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::willDie().

◆ parent_id_

long parent_id_ = 0

private

in legacy the ancients have said only: id reserved for forward walking

Definition at line 92 of file Walker.h.

Referenced by Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::copyFromBuffer(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::getParentID(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::makeCopy(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::registerData(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::setParentID(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::updateBuffer().

◆ PHindex

std::vector<int> PHindex

Definition at line 132 of file Walker.h.

◆ Properties

PropertyContainer_t Properties

scalar properties of a walker

Definition at line 125 of file Walker.h.

Referenced by SOVMCUpdateAll::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), VMCUpdateAll::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), SimpleFixedNodeBranch::collect(), MCSample::convertToWalker(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::copyFromBuffer(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::getPropertyBase(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), QMCUpdateBase::initWalkersForPbyP(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::makeCopy(), MCSample::MCSample(), WaveFunctionTester::printEloc(), Reptile::printState(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::registerData(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::resetProperty(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::resizeProperty(), WaveFunctionTester::runCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), WaveFunctionTester::runGradSourceTest(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioTest2(), WaveFunctionTester::runZeroVarianceTest(), qmcplusplus::TEST_CASE(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::updateBuffer(), and CSUpdateBase::updateCSWalkers().

◆ PropertyHistory

std::vector<std::vector<FullPrecRealType> > PropertyHistory

Property history vector.

these are used as fixed length cyclic traces of a "property"

Definition at line 131 of file Walker.h.

◆ R

ParticlePos R

The configuration vector (3N-dimensional vector to store the positions of all the particles for a single walker)

Definition at line 114 of file Walker.h.

Referenced by SOVMCUpdateAll::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), VMCUpdateAll::advanceWalker(), CSVMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), MCSample::convertToWalker(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::copyFromBuffer(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), RMCUpdatePbyPWithDrift::initWalkersForPbyP(), QMCUpdateBase::initWalkersForPbyP(), Reptile::linearInterp(), ParticleSet::loadWalker(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::makeCopy(), ParticleSet::makeMoveAllParticles(), ParticleSet::makeMoveAllParticlesWithDrift(), SetupSimpleFixedNodeBranch::operator()(), WaveFunctionTester::printEloc(), Reptile::printState(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::registerData(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::resize(), WaveFunctionTester::runCloneTest(), WaveFunctionTester::runDerivCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), WaveFunctionTester::runGradSourceTest(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runZeroVarianceTest(), ParticleSet::saveWalker(), Reptile::setReptileSlicePositions(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::size(), qmcplusplus::TEST_CASE(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::updateBuffer().

◆ scalar_end

size_t scalar_end

Definition at line 136 of file Walker.h.

Referenced by Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::copyFromBuffer(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::makeCopy(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::registerData(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::updateBuffer().

◆ SendInProgress

bool SendInProgress

mark true if this walker is being sent.

Definition at line 108 of file Walker.h.

◆ spins

ParticleScalar spins

Definition at line 117 of file Walker.h.

Referenced by SOVMCUpdateAll::advanceWalker(), MCSample::convertToWalker(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::copyFromBuffer(), QMCUpdateBase::initWalkersForPbyP(), ParticleSet::loadWalker(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::makeCopy(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::registerData(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::resize(), ParticleSet::saveWalker(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::updateBuffer().

◆ walker_id_

long walker_id_ = 0

private

}@

in legacy the ancients have said only: id reserved for forward walking

Definition at line 88 of file Walker.h.

Referenced by Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::copyFromBuffer(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::getWalkerID(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::makeCopy(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::registerData(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::setWalkerID(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::updateBuffer().

◆ wasTouched

bool wasTouched = true

if true, this walker is either copied or tranferred from another MPI rank.

Definition at line 110 of file Walker.h.

◆ Weight

FullPrecRealType Weight = 1.0

Weight of the walker.

Definition at line 102 of file Walker.h.

Referenced by LocalEnergyEstimator::accumulate(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), MCSample::convertToWalker(), MomentumEstimator::evaluate(), SpeciesKineticEnergy::evaluate(), DensityEstimator::evaluate(), SkAllEstimator::evaluate(), StaticStructureFactor::evaluate(), SelfHealingOverlapLegacy::evaluate(), LatticeDeviationEstimator::evaluate(), SpinDensity::evaluate(), DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), QMCUpdateBase::initWalkersForPbyP(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::makeCopy(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::reset(), QMCUpdateBase::setMultiplicity(), and Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::willDie().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/Walker.h

Public Types

Detailed Description

template<typename t_traits, typename p_traits> class qmcplusplus::Walker< t_traits, p_traits >

Member Typedef Documentation

◆ Buffer_t

◆ FullPrecRealType

◆ ParticleGradient

◆ ParticleLaplacian

◆ ParticlePos

◆ ParticleScalar

◆ PropertyContainer_t

◆ RealType

◆ SingleParticleValue

◆ ValueType

◆ WFBuffer_t

◆ WP

Member Enumeration Documentation

◆ anonymous enum

Constructor & Destructor Documentation

◆ Walker() [1/4]

◆ Walker() [2/4]

◆ Walker() [3/4]

◆ Walker() [4/4]

Member Function Documentation

◆ addPropertyHistory()

◆ addPropertyHistoryPoint()

◆ byteSize()

◆ copyFromBuffer()

◆ deletePropertyHistory()

◆ get_has_been_on_wire()

◆ getMessage()

◆ getParentID()

◆ getPropertyBase() [1/4]

◆ getPropertyBase() [2/4]

◆ getPropertyBase() [3/4]

◆ getPropertyBase() [4/4]

◆ getPropertyHistorySum()

◆ getWalkerID()

◆ makeCopy()

◆ operator=()

◆ putMessage()

◆ registerData()

◆ reset()

◆ resetProperty() [1/2]

◆ resetProperty() [2/2]

◆ resetPropertyHistory()

◆ resize()

◆ resizeProperty()

◆ set_has_been_on_wire()

◆ setParentID()

◆ setWalkerID()

◆ size()

◆ updateBuffer()

◆ willDie()

Member Data Documentation

◆ Age

◆ block_end

◆ DataSet

◆ Generation

◆ has_been_on_wire_

◆ L

◆ Multiplicity

◆ parent_id_

◆ PHindex

◆ Properties

◆ PropertyHistory

◆ R

◆ scalar_end

◆ SendInProgress

◆ spins

◆ walker_id_

◆ wasTouched

◆ Weight

template<typename t_traits, typename p_traits>
class qmcplusplus::Walker< t_traits, p_traits >