Class to manage a set of ScalarEstimators. More...

Collaboration diagram for EstimatorManagerBase:

Public Types
using	RealType = QMCTraits::FullPrecRealType

using	FullPrecRealType = QMCTraits::FullPrecRealType

using	EstimatorType = ScalarEstimatorBase

using	BufferType = std::vector< RealType >

using	MCPWalker = Walker< QMCTraits, PtclOnLatticeTraits >

Public Member Functions
	EstimatorManagerBase (Communicate *c=0)
	default constructor More...

	EstimatorManagerBase (EstimatorManagerBase &em)
	copy constructor More...

virtual	~EstimatorManagerBase ()
	destructor More...

void	setCommunicator (Communicate *c)
	set the communicator More...

Communicate *	getCommunicator ()
	return the communicator More...

bool	is_manager () const
	return true if the rank == 0 More...

int	size () const
	return the number of ScalarEstimators More...

int	addProperty (const char *aname)
	add a property with a name More...

void	setProperty (int i, RealType v)
	set the value of the i-th column with a value v More...

RealType	getProperty (int i) const

int	addObservable (const char *aname)

RealType	getObservable (int i) const

void	getData (int i, std::vector< RealType > &values)

int	add (std::unique_ptr< EstimatorType > newestimator, const std::string &aname)
	add an Estimator More...

int	add (std::unique_ptr< EstimatorType > newestimator)
	add a main estimator More...

EstimatorType *	getEstimator (const std::string &a)
	return a pointer to the estimator aname More...

EstimatorType *	getMainEstimator ()
	return a pointer to the estimator More...

void	setCollectionMode (bool collect)
	set CollectSum More...

bool	put (QMCHamiltonian &H, xmlNodePtr cur)
	process xml tag associated with estimators More...

void	resetTargetParticleSet (ParticleSet &p)

void	reset ()
	reset the estimator More...

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

void	stop ()
	stop a qmc run More...

void	stop (const std::vector< EstimatorManagerBase *> m)
	stop a qmc run More...

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

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

void	stopBlock (const std::vector< EstimatorManagerBase *> &m)
	stop a block More...

void	accumulate (MCWalkerConfiguration &W)
	accumulate the measurements More...

void	accumulate (MCWalkerConfiguration &W, MCWalkerConfiguration::iterator it, MCWalkerConfiguration::iterator it_end)
	accumulate the measurements for a subset of walkers [it,it_end) More...

void	getApproximateEnergyVariance (RealType &e, RealType &var)
	get the average of per-block energy and variance of all the blocks Note: this is not weighted average. More...

template<class CT >
void	write (CT &anything, bool doappend)

auto &	get_AverageCache ()

auto &	get_SquaredAverageCache ()

Protected Attributes
std::bitset< 8 >	Options

int	BufferSize
	size of the message buffer More...

int	RecordCount
	number of records in a block More...

int	weightInd
	index for the block weight PropertyCache(weightInd) More...

int	cpuInd
	index for the block cpu PropertyCache(cpuInd) More...

int	acceptInd
	index for the acceptance rate PropertyCache(acceptInd) More...

hdf_archive	h_file
	hdf5 handler More...

RealType	BlockWeight
	total weight accumulated in a block More...

std::unique_ptr< std::ofstream >	Archive
	file handler to write data More...

Communicate *	myComm
	communicator to handle communication More...

ScalarEstimatorBase *	MainEstimator
	pointer to the primary ScalarEstimatorBase More...

std::unique_ptr< CollectablesEstimator >	Collectables
	pointer to the CollectablesEstimator More...

ScalarEstimatorBase::accumulator_type	energyAccumulator
	accumulator for the energy More...

ScalarEstimatorBase::accumulator_type	varAccumulator
	accumulator for the variance More...

Vector< RealType >	AverageCache
	cached block averages of the values More...

Vector< RealType >	SquaredAverageCache
	cached block averages of the squared values More...

Vector< RealType >	PropertyCache
	cached block averages of properties, e.g. BlockCPU More...

RecordNamedProperty< RealType >	BlockAverages
	manager of scalar data More...

RecordNamedProperty< RealType >	BlockProperties
	manager of property data More...

RecordNamedProperty< RealType >	TotalAverages
	block averages: name to value More...

Matrix< RealType >	TotalAveragesData
	data accumulated over the blocks More...

std::vector< int >	Block2Total
	index mapping between BlockAverages and TotalAverages More...

std::map< std::string, int >	EstimatorMap
	column map More...

UPtrVector< EstimatorType >	Estimators
	estimators of simple scalars More...

std::vector< ObservableHelper >	h5desc
	convenient descriptors for hdf5 More...

Timer	MyTimer
	Timer. More...

Private Member Functions
void	collectBlockAverages ()
	collect data and write More...

void	addHeader (std::ostream &o)
	add header to an std::ostream More...

Private Attributes
std::string	main_estimator_name_
	name of the primary estimator name More...

int	max_output_scalar_dat_
	number of maximum data for a scalar.dat More...

std::vector< std::unique_ptr< BufferType > >	RemoteData

size_t	max_block_avg_name_
	largest name in BlockAverages adding 2 characters More...

Friends
class	qmcplusplus::testing::EstimatorManagerBaseTest

Detailed Description

Class to manage a set of ScalarEstimators.

Definition at line 47 of file EstimatorManagerBase.h.

Member Typedef Documentation

◆ BufferType

using BufferType = std::vector<RealType>

Definition at line 54 of file EstimatorManagerBase.h.

◆ EstimatorType

using EstimatorType = ScalarEstimatorBase

Definition at line 53 of file EstimatorManagerBase.h.

◆ FullPrecRealType

using FullPrecRealType = QMCTraits::FullPrecRealType

Definition at line 51 of file EstimatorManagerBase.h.

◆ MCPWalker

using MCPWalker = Walker<QMCTraits, PtclOnLatticeTraits>

Definition at line 55 of file EstimatorManagerBase.h.

◆ RealType

using RealType = QMCTraits::FullPrecRealType

Definition at line 50 of file EstimatorManagerBase.h.

Constructor & Destructor Documentation

◆ EstimatorManagerBase() [1/2]

EstimatorManagerBase ( Communicate * c = 0 )

default constructor

Definition at line 56 of file EstimatorManagerBase.cpp.

References EstimatorManagerBase::setCommunicator().

     : RecordCount(0),
       myComm(0),
       MainEstimator(0),
       main_estimator_name_("LocalEnergy"),
       max_output_scalar_dat_(8),
       max_block_avg_name_(20)
 {
   setCommunicator(c);
 }

◆ EstimatorManagerBase() [2/2]

EstimatorManagerBase ( EstimatorManagerBase & em )

copy constructor

Definition at line 67 of file EstimatorManagerBase.cpp.

References EstimatorManagerBase::Collectables, EstimatorManagerBase::EstimatorMap, EstimatorManagerBase::Estimators, EstimatorManagerBase::main_estimator_name_, EstimatorManagerBase::MainEstimator, EstimatorManagerBase::myComm, and EstimatorManagerBase::setCommunicator().

     : Options(em.Options),
       RecordCount(0),
       myComm(0),
       MainEstimator(0),
       EstimatorMap(em.EstimatorMap),
       main_estimator_name_(em.main_estimator_name_),
       max_output_scalar_dat_(em.max_output_scalar_dat_),
       max_block_avg_name_(20)
 {
   //inherit communicator
   setCommunicator(em.myComm);
 
   // Here Estimators are ScalarEstimatorBase
   for (int i = 0; i < em.Estimators.size(); i++)
     Estimators.emplace_back(em.Estimators[i]->clone());
   MainEstimator = Estimators[EstimatorMap[main_estimator_name_]].get();
   if (em.Collectables)
     Collectables.reset(em.Collectables->clone());
 }

◆ ~EstimatorManagerBase()

~EstimatorManagerBase ( )

virtualdefault

destructor

Member Function Documentation

◆ accumulate() [1/2]

void accumulate ( MCWalkerConfiguration & W )

accumulate the measurements

accumulate Local energies and collectables

Parameters

W	walkers
W	ensemble

Definition at line 349 of file EstimatorManagerBase.cpp.

References WalkerConfigurations::begin(), EstimatorManagerBase::BlockWeight, ParticleSet::Collectables, EstimatorManagerBase::Collectables, WalkerConfigurations::end(), EstimatorManagerBase::Estimators, WalkerConfigurations::getActiveWalkers(), WalkerConfigurations::getGlobalNumWalkers(), and norm().

Referenced by RMCUpdateAllWithDrift::accumulate(), RMCUpdatePbyPWithDrift::accumulate(), EstimatorManagerBase::accumulate(), and QMCUpdateBase::accumulate().

 {
   BlockWeight += W.getActiveWalkers();
   RealType norm = 1.0 / W.getGlobalNumWalkers();
   for (int i = 0; i < Estimators.size(); i++)
     Estimators[i]->accumulate(W, W.begin(), W.end(), norm);
   if (Collectables) //collectables are normalized by QMC drivers
     Collectables->accumulate_all(W.Collectables, 1.0);
 }

◆ accumulate() [2/2]

void accumulate	(	MCWalkerConfiguration &	W,
		MCWalkerConfiguration::iterator	it,
		MCWalkerConfiguration::iterator	it_end
	)

accumulate the measurements for a subset of walkers [it,it_end)

Parameters

W	walkers
it	first walker
it_end	last walker

Definition at line 359 of file EstimatorManagerBase.cpp.

References EstimatorManagerBase::accumulate(), EstimatorManagerBase::BlockWeight, ParticleSet::Collectables, EstimatorManagerBase::Collectables, EstimatorManagerBase::Estimators, WalkerConfigurations::getGlobalNumWalkers(), and norm().

 {
   BlockWeight += it_end - it;
   RealType norm = 1.0 / W.getGlobalNumWalkers();
   for (int i = 0; i < Estimators.size(); i++)
     Estimators[i]->accumulate(W, it, it_end, norm);
   if (Collectables)
     Collectables->accumulate_all(W.Collectables, 1.0);
 }

◆ add() [1/2]

int add	(	std::unique_ptr< EstimatorType >	newestimator,
		const std::string &	aname
	)

add an Estimator

Parameters

newestimator	New Estimator
aname	name of the estimator

Returns: locator of newestimator

Definition at line 465 of file EstimatorManagerBase.cpp.

References qmcplusplus::app_log(), EstimatorManagerBase::EstimatorMap, EstimatorManagerBase::Estimators, EstimatorManagerBase::main_estimator_name_, EstimatorManagerBase::MainEstimator, and qmcplusplus::n.

Referenced by EstimatorManagerBase::addObservable(), EstimatorManagerBase::getMainEstimator(), EstimatorManagerBase::put(), and qmcplusplus::TEST_CASE().

 {
   //check the name and set the MainEstimator
   if (aname == main_estimator_name_)
   {
     MainEstimator = newestimator.get();
   }
   auto it = EstimatorMap.find(aname);
   int n   = Estimators.size();
   if (it == EstimatorMap.end())
   {
     Estimators.push_back(std::move(newestimator));
     EstimatorMap[aname] = n;
   }
   else
   {
     n = (*it).second;
     app_log() << "  EstimatorManagerBase::add replace " << aname << " estimator." << std::endl;
     Estimators[n] = std::move(newestimator);
   }
   return n;
 }

◆ add() [2/2]

int add ( std::unique_ptr< EstimatorType > newestimator )

inline

add a main estimator

Parameters

newestimator New Estimator

Returns: locator of newestimator

Definition at line 113 of file EstimatorManagerBase.h.

References EstimatorManagerBase::add(), and EstimatorManagerBase::main_estimator_name_.

Referenced by EstimatorManagerBase::add().

113 { return add(std::move(newestimator), main_estimator_name_); }

qmcplusplus::EstimatorManagerBase::add

int add(std::unique_ptr< EstimatorType > newestimator, const std::string &aname)

add an Estimator

Definition: EstimatorManagerBase.cpp:465

qmcplusplus::EstimatorManagerBase::main_estimator_name_

std::string main_estimator_name_

name of the primary estimator name

Definition: EstimatorManagerBase.h:261

◆ addHeader()

void addHeader ( std::ostream & o )

private

add header to an std::ostream

Definition at line 141 of file EstimatorManagerBase.cpp.

References EstimatorManagerBase::BlockAverages, EstimatorManagerBase::BlockProperties, EstimatorManagerBase::max_block_avg_name_, EstimatorManagerBase::max_output_scalar_dat_, omptarget::min(), RecordNamedProperty< T >::Names, and RecordNamedProperty< T >::size().

Referenced by EstimatorManagerBase::start().

 {
   o.setf(std::ios::scientific, std::ios::floatfield);
   o.setf(std::ios::left, std::ios::adjustfield);
   o.precision(10);
   for (int i = 0; i < BlockAverages.size(); i++)
     max_block_avg_name_ = std::max(max_block_avg_name_, BlockAverages.Names[i].size() + 2);
   for (int i = 0; i < BlockProperties.size(); i++)
     max_block_avg_name_ = std::max(max_block_avg_name_, BlockProperties.Names[i].size() + 2);
   int maxobjs = std::min(BlockAverages.size(), max_output_scalar_dat_);
   o << "#   index    ";
   for (int i = 0; i < maxobjs; i++)
     o << std::setw(max_block_avg_name_) << BlockAverages.Names[i];
   for (int i = 0; i < BlockProperties.size(); i++)
     o << std::setw(max_block_avg_name_) << BlockProperties.Names[i];
   o << std::endl;
   o.setf(std::ios::right, std::ios::adjustfield);
 }

◆ addObservable()

int addObservable ( const char * aname )

Definition at line 488 of file EstimatorManagerBase.cpp.

References EstimatorManagerBase::add(), RecordNamedProperty< T >::add(), EstimatorManagerBase::Block2Total, EstimatorManagerBase::BlockAverages, and EstimatorManagerBase::TotalAverages.

Referenced by QMCDriver::addObservable().

 {
   int mine = BlockAverages.add(aname);
   int add  = TotalAverages.add(aname);
   if (mine < Block2Total.size())
     Block2Total[mine] = add;
   else
     Block2Total.push_back(add);
   return mine;
 }

◆ addProperty()

int addProperty ( const char * aname )

inline

add a property with a name

Parameters

aname name of the column

Returns: the property index so that its value can be set by setProperty(i)

Append a named column. BlockProperties do not contain any meaning data but manages the name to index map for PropertyCache.

Definition at line 85 of file EstimatorManagerBase.h.

References RecordNamedProperty< T >::add(), and EstimatorManagerBase::BlockProperties.

85 { return BlockProperties.add(aname); }

qmcplusplus::EstimatorManagerBase::BlockProperties

RecordNamedProperty< RealType > BlockProperties

manager of property data

Definition: EstimatorManagerBase.h:241

RecordNamedProperty::add

int add(const std::string &aname)

Definition: RecordProperty.h:136

◆ collectBlockAverages()

void collectBlockAverages ( )

private

collect data and write

Definition at line 298 of file EstimatorManagerBase.cpp.

Referenced by EstimatorManagerBase::stopBlock().

 {
   if (Options[COLLECT])
   {
     //copy cached data to RemoteData[0]
     int n1 = AverageCache.size();
     int n2 = n1 + AverageCache.size();
     int n3 = n2 + PropertyCache.size();
     {
       BufferType::iterator cur(RemoteData[0]->begin());
       copy(AverageCache.begin(), AverageCache.end(), cur);
       copy(SquaredAverageCache.begin(), SquaredAverageCache.end(), cur + n1);
       copy(PropertyCache.begin(), PropertyCache.end(), cur + n2);
     }
     myComm->reduce(*RemoteData[0]);
     if (Options[MANAGE])
     {
       BufferType::iterator cur(RemoteData[0]->begin());
       copy(cur, cur + n1, AverageCache.begin());
       copy(cur + n1, cur + n2, SquaredAverageCache.begin());
       copy(cur + n2, cur + n3, PropertyCache.begin());
       RealType nth = 1.0 / static_cast<RealType>(myComm->size());
       AverageCache *= nth;
       SquaredAverageCache *= nth;
       //do not weight weightInd
       for (int i = 1; i < PropertyCache.size(); i++)
         PropertyCache[i] *= nth;
     }
   }
   //add the block average to summarize
   energyAccumulator(AverageCache[0]);
   varAccumulator(SquaredAverageCache[0]);
   if (Archive)
   {
     *Archive << std::setw(10) << RecordCount;
     int maxobjs = std::min(BlockAverages.size(), max_output_scalar_dat_);
     for (int j = 0; j < maxobjs; j++)
       *Archive << std::setw(max_block_avg_name_) << AverageCache[j];
     for (int j = 0; j < PropertyCache.size(); j++)
       *Archive << std::setw(max_block_avg_name_) << PropertyCache[j];
     *Archive << std::endl;
     for (int o = 0; o < h5desc.size(); ++o)
       h5desc[o].write(AverageCache.data(), h_file);
     h_file.flush();
   }
   RecordCount++;
 }

◆ get_AverageCache()

auto& get_AverageCache ( )

inline

Definition at line 189 of file EstimatorManagerBase.h.

References EstimatorManagerBase::AverageCache.

Referenced by EstimatorManagerBaseTest::fakeSomeScalarSamples().

189 { return AverageCache; }

qmcplusplus::EstimatorManagerBase::AverageCache

Vector< RealType > AverageCache

cached block averages of the values

Definition: EstimatorManagerBase.h:233

◆ get_SquaredAverageCache()

auto& get_SquaredAverageCache ( )

inline

Definition at line 190 of file EstimatorManagerBase.h.

References EstimatorManagerBase::SquaredAverageCache.

Referenced by EstimatorManagerBaseTest::fakeSomeScalarSamples().

190 { return SquaredAverageCache; }

qmcplusplus::EstimatorManagerBase::SquaredAverageCache

Vector< RealType > SquaredAverageCache

cached block averages of the squared values

Definition: EstimatorManagerBase.h:235

◆ getApproximateEnergyVariance()

void getApproximateEnergyVariance	(	RealType &	e,
		RealType &	var
	)

get the average of per-block energy and variance of all the blocks Note: this is not weighted average.

It can be the same as weighted average only when block weights are identical.

Definition at line 371 of file EstimatorManagerBase.cpp.

References Communicate::bcast(), qmcplusplus::COLLECT, accumulator_set< T, typename >::count(), qmcplusplus::Units::charge::e, EstimatorManagerBase::energyAccumulator, accumulator_set< T, typename >::mean(), EstimatorManagerBase::myComm, EstimatorManagerBase::Options, accumulator_set< T, typename >::result(), and EstimatorManagerBase::varAccumulator.

 {
   if (Options[COLLECT]) //need to broadcast the value
   {
     RealType tmp[3];
     tmp[0] = energyAccumulator.count();
     tmp[1] = energyAccumulator.result();
     tmp[2] = varAccumulator.result();
     myComm->bcast(tmp, 3);
     e   = tmp[1] / tmp[0];
     var = tmp[2] / tmp[0] - e * e;
   }
   else
   {
     e   = energyAccumulator.mean();
     var = varAccumulator.mean() - e * e;
   }
 }

◆ getCommunicator()

Communicate* getCommunicator ( )

inline

return the communicator

Definition at line 69 of file EstimatorManagerBase.h.

References EstimatorManagerBase::myComm.

69 { return myComm; }

qmcplusplus::EstimatorManagerBase::myComm

Communicate * myComm

communicator to handle communication

Definition: EstimatorManagerBase.h:216

◆ getData()

void getData	(	int	i,
		std::vector< RealType > &	values
	)

Definition at line 499 of file EstimatorManagerBase.cpp.

References EstimatorManagerBase::Block2Total, Matrix< T, Alloc >::rows(), and EstimatorManagerBase::TotalAveragesData.

 {
   int entries = TotalAveragesData.rows();
   values.resize(entries);
   for (int a = 0; a < entries; a++)
     values[a] = TotalAveragesData(a, Block2Total[i]);
 }

◆ getEstimator()

EstimatorManagerBase::EstimatorType * getEstimator ( const std::string & a )

return a pointer to the estimator aname

Definition at line 397 of file EstimatorManagerBase.cpp.

References EstimatorManagerBase::EstimatorMap, and EstimatorManagerBase::Estimators.

Referenced by qmcplusplus::TEST_CASE().

 {
   std::map<std::string, int>::iterator it = EstimatorMap.find(a);
   if (it == EstimatorMap.end())
     return nullptr;
   else
     return Estimators[(*it).second].get();
 }

◆ getMainEstimator()

EstimatorManagerBase::EstimatorType * getMainEstimator ( )

return a pointer to the estimator

Definition at line 390 of file EstimatorManagerBase.cpp.

References EstimatorManagerBase::add(), EstimatorManagerBase::main_estimator_name_, and EstimatorManagerBase::MainEstimator.

 {
   if (MainEstimator == nullptr)
     add(std::make_unique<LocalEnergyOnlyEstimator>(), main_estimator_name_);
   return MainEstimator;
 }

◆ getObservable()

RealType getObservable ( int i ) const

inline

Definition at line 97 of file EstimatorManagerBase.h.

References EstimatorManagerBase::TotalAverages.

Referenced by QMCDriver::getObservable().

97 { return TotalAverages[i]; }

qmcplusplus::EstimatorManagerBase::TotalAverages

RecordNamedProperty< RealType > TotalAverages

block averages: name to value

Definition: EstimatorManagerBase.h:243

◆ getProperty()

RealType getProperty ( int i ) const

inline

Definition at line 93 of file EstimatorManagerBase.h.

References EstimatorManagerBase::PropertyCache.

93 { return PropertyCache[i]; }

qmcplusplus::EstimatorManagerBase::PropertyCache

Vector< RealType > PropertyCache

cached block averages of properties, e.g. BlockCPU

Definition: EstimatorManagerBase.h:237

◆ is_manager()

bool is_manager ( ) const

inline

return true if the rank == 0

Definition at line 73 of file EstimatorManagerBase.h.

References EstimatorManagerBase::myComm, and Communicate::rank().

73 { return !myComm->rank(); }

Communicate::rank

int rank() const

return the rank

Definition: Communicate.h:116

qmcplusplus::EstimatorManagerBase::myComm

Communicate * myComm

communicator to handle communication

Definition: EstimatorManagerBase.h:216

◆ put()

bool put	(	QMCHamiltonian &	H,
		xmlNodePtr	cur
	)

process xml tag associated with estimators

This should be moved to branch engine.

Definition at line 407 of file EstimatorManagerBase.cpp.

References OhmmsAttributeSet::add(), EstimatorManagerBase::add(), qmcplusplus::app_log(), EstimatorManagerBase::Collectables, EstimatorManagerBase::Estimators, EstimatorManagerBase::main_estimator_name_, EstimatorManagerBase::max_output_scalar_dat_, OhmmsAttributeSet::put(), QMCHamiltonian::sizeOfCollectables(), and QMCHamiltonian::sizeOfObservables().

Referenced by QMCDriver::process().

 {
   std::vector<std::string> extra;
   cur = cur->children;
   while (cur != NULL)
   {
     std::string cname((const char*)(cur->name));
     if (cname == "estimator")
     {
       std::string est_name(main_estimator_name_);
       std::string use_hdf5("yes");
       OhmmsAttributeSet hAttrib;
       hAttrib.add(est_name, "name");
       hAttrib.add(use_hdf5, "hdf5");
       hAttrib.put(cur);
       if ((est_name == main_estimator_name_) || (est_name == "elocal"))
       {
         max_output_scalar_dat_ = H.sizeOfObservables() + 3;
         add(std::make_unique<LocalEnergyEstimator>(H, use_hdf5 == "yes"), main_estimator_name_);
       }
       else if (est_name == "RMC")
       {
         int nobs(20);
         OhmmsAttributeSet hAttrib;
         hAttrib.add(nobs, "nobs");
         hAttrib.put(cur);
         max_output_scalar_dat_ = nobs * H.sizeOfObservables() + 3;
         add(std::make_unique<RMCLocalEnergyEstimator>(H, nobs), main_estimator_name_);
       }
       else if (est_name == "CSLocalEnergy")
       {
         OhmmsAttributeSet hAttrib;
         int nPsi = 1;
         hAttrib.add(nPsi, "nPsi");
         hAttrib.put(cur);
         add(std::make_unique<CSEnergyEstimator>(H, nPsi), main_estimator_name_);
         app_log() << "  Adding a CSEnergyEstimator for the MainEstimator " << std::endl;
       }
       else
         extra.push_back(est_name);
     }
     cur = cur->next;
   }
   if (Estimators.empty())
   {
     app_log() << "  Adding a default LocalEnergyEstimator for the MainEstimator " << std::endl;
     max_output_scalar_dat_ = H.sizeOfObservables() + 3;
     add(std::make_unique<LocalEnergyEstimator>(H, true), main_estimator_name_);
   }
   //Collectables is special and should not be added to Estimators
   if (Collectables == nullptr && H.sizeOfCollectables())
   {
     app_log() << "  Using CollectablesEstimator for collectables, e.g. sk, gofr, density " << std::endl;
     Collectables = std::make_unique<CollectablesEstimator>(H);
   }
   return true;
 }

◆ reset()

void reset ( )

reset the estimator

reset names of the properties

The number of estimators and their order can vary from the previous state. reinitialized properties before setting up a new BlockAverage data list.

Definition at line 126 of file EstimatorManagerBase.cpp.

References EstimatorManagerBase::acceptInd, RecordNamedProperty< T >::add(), EstimatorManagerBase::BlockAverages, EstimatorManagerBase::BlockProperties, RecordNamedProperty< T >::clear(), EstimatorManagerBase::Collectables, EstimatorManagerBase::cpuInd, EstimatorManagerBase::Estimators, EstimatorManagerBase::max_output_scalar_dat_, RecordNamedProperty< T >::size(), and EstimatorManagerBase::weightInd.

Referenced by EstimatorManagerBase::start(), and qmcplusplus::TEST_CASE().

 {
   weightInd = BlockProperties.add("BlockWeight");
   cpuInd    = BlockProperties.add("BlockCPU");
   acceptInd = BlockProperties.add("AcceptRatio");
   BlockAverages.clear(); //cleaup the records
   for (int i = 0; i < Estimators.size(); i++)
     Estimators[i]->add2Record(BlockAverages);
   max_output_scalar_dat_ += BlockAverages.size();
   if (Collectables)
     Collectables->add2Record(BlockAverages);
 }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & p )

Definition at line 139 of file EstimatorManagerBase.cpp.

139 {}

◆ setCollectionMode()

void setCollectionMode ( bool collect )

set CollectSum

Parameters

collect if true, global sum is done over the values

Definition at line 111 of file EstimatorManagerBase.cpp.

References qmcplusplus::COLLECT, EstimatorManagerBase::myComm, EstimatorManagerBase::Options, EstimatorManagerBase::setCommunicator(), and Communicate::size().

Referenced by DMC::run().

 {
   if (!myComm)
     setCommunicator(0);
   Options.set(COLLECT, (myComm->size() == 1) ? false : collect);
   //force to be false for serial runs
   //CollectSum = (myComm->size() == 1)? false:collect;
 }

◆ setCommunicator()

void setCommunicator ( Communicate * c )

set the communicator

Definition at line 90 of file EstimatorManagerBase.cpp.

References qmcplusplus::COLLECT, OHMMS::Controller, qmcplusplus::MANAGE, EstimatorManagerBase::myComm, EstimatorManagerBase::Options, Communicate::rank(), EstimatorManagerBase::RemoteData, and Communicate::size().

Referenced by EstimatorManagerBase::EstimatorManagerBase(), and EstimatorManagerBase::setCollectionMode().

 {
   // I think this is actually checking if this is the "Main Estimator"
   if (myComm && myComm == c)
     return;
   myComm = c ? c : OHMMS::Controller;
   //set the default options
   // This is a flag to tell manager if there is more than one rank
   // running walkers, its discovered by smelly query of myComm.
   Options.set(COLLECT, myComm->size() > 1);
   Options.set(MANAGE, myComm->rank() == 0);
   if (RemoteData.empty())
   {
     RemoteData.push_back(std::make_unique<BufferType>());
     RemoteData.push_back(std::make_unique<BufferType>());
   }
 }

◆ setProperty()

void setProperty	(	int	i,
		RealType	v
	)

inline

set the value of the i-th column with a value v

Parameters

i	column index
v	value

Definition at line 91 of file EstimatorManagerBase.h.

References EstimatorManagerBase::PropertyCache.

91 { PropertyCache[i] = v; }

qmcplusplus::EstimatorManagerBase::PropertyCache

Vector< RealType > PropertyCache

cached block averages of properties, e.g. BlockCPU

Definition: EstimatorManagerBase.h:237

◆ size()

int size ( void ) const

inline

return the number of ScalarEstimators

Definition at line 76 of file EstimatorManagerBase.h.

References EstimatorManagerBase::Estimators.

Referenced by qmcplusplus::TEST_CASE().

76 { return Estimators.size(); }

qmcplusplus::EstimatorManagerBase::Estimators

UPtrVector< EstimatorType > Estimators

estimators of simple scalars

Definition: EstimatorManagerBase.h:251

◆ start()

void start	(	int	blocks,
		bool	record = `true`
	)

start a run

Parameters

blocks	number of blocks
record	if true, will write to a file

Replace reportHeader and reset functon.

Definition at line 160 of file EstimatorManagerBase.cpp.

Referenced by VMC::run(), RMC::run(), DMC::run(), CSVMC::run(), QMCUpdateBase::startRun(), and qmcplusplus::TEST_CASE().

 {
   reset();
   RecordCount = 0;
   energyAccumulator.clear();
   varAccumulator.clear();
   int nc = (Collectables) ? Collectables->size() : 0;
   BlockAverages.setValues(0.0);
   // \todo Collectables should just have its own data structures not change the EMBS layout.
   AverageCache.resize(BlockAverages.size() + nc);
   SquaredAverageCache.resize(BlockAverages.size() + nc);
   PropertyCache.resize(BlockProperties.size());
   //count the buffer size for message
   BufferSize  = 2 * AverageCache.size() + PropertyCache.size();
   int sources = 2;
   //allocate buffer for data collection
   if (RemoteData.empty())
     for (int i = 0; i < sources; ++i)
       RemoteData.push_back(std::make_unique<BufferType>(BufferSize));
   else
     for (int i = 0; i < RemoteData.size(); ++i)
       RemoteData[i]->resize(BufferSize);
 #if defined(DEBUG_ESTIMATOR_ARCHIVE)
   if (record && !DebugArchive)
   {
     std::array<char, 128> fname;
     if (std::snprintf(fname.data(), fname.size(), "%s.p%03d.scalar.dat", myComm->getName().c_str(), myComm->rank()) < 0)
       throw std::runtime_error("Error generating filename");
     DebugArchive = std::make_unique<std::ofstream>(fname.data());
     addHeader(*DebugArchive);
   }
 #endif
   //set Options[RECORD] to enable/disable output
   Options.set(RECORD, record && Options[MANAGE]);
   if (Options[RECORD])
   {
     std::filesystem::path fname(myComm->getName());
     fname.concat(".scalar.dat");
     Archive = std::make_unique<std::ofstream>(fname);
     addHeader(*Archive);
     if (!h5desc.empty())
     {
       h5desc.clear();
     }
     fname  = myComm->getName() + ".stat.h5";
     h_file.create(fname);
     for (int i = 0; i < Estimators.size(); i++)
       Estimators[i]->registerObservables(h5desc, h_file);
     if (Collectables)
       Collectables->registerObservables(h5desc, h_file);
   }
 }

◆ startBlock()

void startBlock ( int steps )

start a block

Parameters

steps number of steps in a block

Definition at line 251 of file EstimatorManagerBase.cpp.

References EstimatorManagerBase::BlockWeight, EstimatorManagerBase::MyTimer, and Timer::restart().

Referenced by DMC::run(), and QMCUpdateBase::startBlock().

 {
   MyTimer.restart();
   BlockWeight = 0.0;
 }

◆ stop() [1/2]

void stop ( )

stop a qmc run

Stop a run.

Replace finalize();

Collect data in Cache and print out data into hdf5 and ascii file. This should not be called in a OpenMP parallel region or should be guarded by master/single. Keep the ascii output for now

Definition at line 243 of file EstimatorManagerBase.cpp.

References EstimatorManagerBase::Archive, hdf_archive::close(), and EstimatorManagerBase::h_file.

Referenced by VMC::run(), RMC::run(), DMC::run(), CSVMC::run(), EstimatorManagerBase::stop(), QMCUpdateBase::stopRun(), and qmcplusplus::TEST_CASE().

 {
   //close any open files
   Archive.reset();
   h_file.close();
 }

◆ stop() [2/2]

void stop ( const std::vector< EstimatorManagerBase *> m )

stop a qmc run

Definition at line 213 of file EstimatorManagerBase.cpp.

References EstimatorManagerBase::AverageCache, EstimatorManagerBase::PropertyCache, Vector< T, Alloc >::size(), EstimatorManagerBase::SquaredAverageCache, and EstimatorManagerBase::stop().

 {
   int num_threads = est.size();
   //normalize by the number of threads per node
   RealType tnorm = 1.0 / static_cast<RealType>(num_threads);
   //add averages and divide them by the number of threads
   AverageCache = est[0]->AverageCache;
   for (int i = 1; i < num_threads; i++)
     AverageCache += est[i]->AverageCache;
   AverageCache *= tnorm;
   SquaredAverageCache = est[0]->SquaredAverageCache;
   for (int i = 1; i < num_threads; i++)
     SquaredAverageCache += est[i]->SquaredAverageCache;
   SquaredAverageCache *= tnorm;
   //add properties and divide them by the number of threads except for the weight
   PropertyCache = est[0]->PropertyCache;
   for (int i = 1; i < num_threads; i++)
     PropertyCache += est[i]->PropertyCache;
   for (int i = 1; i < PropertyCache.size(); i++)
     PropertyCache[i] *= tnorm;
   stop();
 }

◆ stopBlock() [1/2]

void stopBlock	(	RealType	accept,
		bool	collectall = `true`
	)

stop a block

take statistics of a block

Parameters

accept	acceptance rate of this block
accept	acceptance rate of this block
collectall	if true, need to gather data over MPI tasks

Definition at line 261 of file EstimatorManagerBase.cpp.

References EstimatorManagerBase::acceptInd, EstimatorManagerBase::AverageCache, Vector< T, Alloc >::begin(), EstimatorManagerBase::BlockWeight, EstimatorManagerBase::Collectables, EstimatorManagerBase::collectBlockAverages(), EstimatorManagerBase::cpuInd, Timer::elapsed(), EstimatorManagerBase::Estimators, EstimatorManagerBase::MyTimer, EstimatorManagerBase::PropertyCache, EstimatorManagerBase::SquaredAverageCache, and EstimatorManagerBase::weightInd.

Referenced by VMC::run(), RMC::run(), DMC::run(), CSVMC::run(), and QMCUpdateBase::stopBlock().

 {
   //take block averages and update properties per block
   PropertyCache[weightInd] = BlockWeight;
   PropertyCache[cpuInd]    = MyTimer.elapsed();
   PropertyCache[acceptInd] = accept;
   for (int i = 0; i < Estimators.size(); i++)
     Estimators[i]->takeBlockAverage(AverageCache.begin(), SquaredAverageCache.begin());
   if (Collectables)
   {
     Collectables->takeBlockAverage(AverageCache.begin(), SquaredAverageCache.begin());
   }
   if (collectall)
     collectBlockAverages();
 }

◆ stopBlock() [2/2]

void stopBlock ( const std::vector< EstimatorManagerBase *> & m )

stop a block

Parameters

m	list of estimator which has been collecting data independently

Definition at line 277 of file EstimatorManagerBase.cpp.

References EstimatorManagerBase::AverageCache, EstimatorManagerBase::collectBlockAverages(), EstimatorManagerBase::PropertyCache, Vector< T, Alloc >::size(), and EstimatorManagerBase::SquaredAverageCache.

 {
   //normalized it by the thread
   int num_threads = est.size();
   RealType tnorm  = 1.0 / num_threads;
   AverageCache    = est[0]->AverageCache;
   for (int i = 1; i < num_threads; i++)
     AverageCache += est[i]->AverageCache;
   AverageCache *= tnorm;
   SquaredAverageCache = est[0]->SquaredAverageCache;
   for (int i = 1; i < num_threads; i++)
     SquaredAverageCache += est[i]->SquaredAverageCache;
   SquaredAverageCache *= tnorm;
   PropertyCache = est[0]->PropertyCache;
   for (int i = 1; i < num_threads; i++)
     PropertyCache += est[i]->PropertyCache;
   for (int i = 1; i < PropertyCache.size(); i++)
     PropertyCache[i] *= tnorm;
   collectBlockAverages();
 }

◆ write()

void write	(	CT &	anything,
		bool	doappend
	)

inline

Definition at line 184 of file EstimatorManagerBase.h.

References EstimatorManagerBase::h_file.

Referenced by EstimatorManagerBase::collectBlockAverages().

   {
     anything.write(h_file, doappend);
   }

Friends And Related Function Documentation

◆ qmcplusplus::testing::EstimatorManagerBaseTest

friend class qmcplusplus::testing::EstimatorManagerBaseTest

friend

Definition at line 278 of file EstimatorManagerBase.h.

Member Data Documentation

◆ acceptInd

int acceptInd

protected

index for the acceptance rate PropertyCache(acceptInd)

Definition at line 204 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::reset(), and EstimatorManagerBase::stopBlock().

◆ Archive

std::unique_ptr<std::ofstream> Archive

protected

file handler to write data

Definition at line 210 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::collectBlockAverages(), EstimatorManagerBase::start(), and EstimatorManagerBase::stop().

◆ AverageCache

Vector<RealType> AverageCache

protected

cached block averages of the values

Definition at line 233 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::collectBlockAverages(), EstimatorManagerBase::get_AverageCache(), EstimatorManagerBase::start(), EstimatorManagerBase::stop(), and EstimatorManagerBase::stopBlock().

◆ Block2Total

std::vector<int> Block2Total

protected

index mapping between BlockAverages and TotalAverages

Definition at line 247 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::addObservable(), and EstimatorManagerBase::getData().

◆ BlockAverages

RecordNamedProperty<RealType> BlockAverages

protected

manager of scalar data

Definition at line 239 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::addHeader(), EstimatorManagerBase::addObservable(), EstimatorManagerBase::collectBlockAverages(), EstimatorManagerBase::reset(), and EstimatorManagerBase::start().

◆ BlockProperties

RecordNamedProperty<RealType> BlockProperties

protected

manager of property data

Definition at line 241 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::addHeader(), EstimatorManagerBase::addProperty(), EstimatorManagerBase::reset(), and EstimatorManagerBase::start().

◆ BlockWeight

RealType BlockWeight

protected

total weight accumulated in a block

Definition at line 208 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::accumulate(), EstimatorManagerBase::startBlock(), and EstimatorManagerBase::stopBlock().

◆ BufferSize

int BufferSize

protected

size of the message buffer

Definition at line 196 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::start().

◆ Collectables

std::unique_ptr<CollectablesEstimator> Collectables

protected

pointer to the CollectablesEstimator

Do not need to clone: owned by the master thread

Definition at line 224 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::accumulate(), EstimatorManagerBase::EstimatorManagerBase(), EstimatorManagerBase::put(), EstimatorManagerBase::reset(), EstimatorManagerBase::start(), and EstimatorManagerBase::stopBlock().

◆ cpuInd

int cpuInd

protected

index for the block cpu PropertyCache(cpuInd)

Definition at line 202 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::reset(), and EstimatorManagerBase::stopBlock().

◆ energyAccumulator

ScalarEstimatorBase::accumulator_type energyAccumulator

protected

accumulator for the energy

Todo:: expand it for all the scalar observables to report the final results

Definition at line 229 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::collectBlockAverages(), EstimatorManagerBase::getApproximateEnergyVariance(), and EstimatorManagerBase::start().

◆ EstimatorMap

std::map<std::string, int> EstimatorMap

protected

column map

Definition at line 249 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::add(), EstimatorManagerBase::EstimatorManagerBase(), and EstimatorManagerBase::getEstimator().

◆ Estimators

UPtrVector<EstimatorType> Estimators

protected

estimators of simple scalars

Definition at line 251 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::accumulate(), EstimatorManagerBase::add(), EstimatorManagerBase::EstimatorManagerBase(), EstimatorManagerBase::getEstimator(), EstimatorManagerBase::put(), EstimatorManagerBase::reset(), EstimatorManagerBase::size(), EstimatorManagerBase::start(), and EstimatorManagerBase::stopBlock().

◆ h5desc

std::vector<ObservableHelper> h5desc

protected

convenient descriptors for hdf5

Definition at line 253 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::collectBlockAverages(), and EstimatorManagerBase::start().

◆ h_file

hdf_archive h_file

protected

hdf5 handler

Definition at line 206 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::collectBlockAverages(), EstimatorManagerBase::start(), EstimatorManagerBase::stop(), and EstimatorManagerBase::write().

◆ main_estimator_name_

std::string main_estimator_name_

private

name of the primary estimator name

Definition at line 261 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::add(), EstimatorManagerBase::EstimatorManagerBase(), EstimatorManagerBase::getMainEstimator(), and EstimatorManagerBase::put().

◆ MainEstimator

ScalarEstimatorBase* MainEstimator

protected

pointer to the primary ScalarEstimatorBase

Definition at line 219 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::add(), EstimatorManagerBase::EstimatorManagerBase(), and EstimatorManagerBase::getMainEstimator().

◆ max_block_avg_name_

size_t max_block_avg_name_

private

largest name in BlockAverages adding 2 characters

Definition at line 276 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::addHeader(), and EstimatorManagerBase::collectBlockAverages().

◆ max_output_scalar_dat_

int max_output_scalar_dat_

private

number of maximum data for a scalar.dat

Definition at line 264 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::addHeader(), EstimatorManagerBase::collectBlockAverages(), EstimatorManagerBase::put(), and EstimatorManagerBase::reset().

◆ myComm

Communicate* myComm

protected

communicator to handle communication

Definition at line 216 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::collectBlockAverages(), EstimatorManagerBase::EstimatorManagerBase(), EstimatorManagerBase::getApproximateEnergyVariance(), EstimatorManagerBase::getCommunicator(), EstimatorManagerBase::is_manager(), EstimatorManagerBase::setCollectionMode(), EstimatorManagerBase::setCommunicator(), and EstimatorManagerBase::start().

◆ MyTimer

Timer MyTimer

protected

Timer.

Definition at line 257 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::startBlock(), and EstimatorManagerBase::stopBlock().

◆ Options

std::bitset<8> Options

protected

Definition at line 194 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::collectBlockAverages(), EstimatorManagerBase::getApproximateEnergyVariance(), EstimatorManagerBase::setCollectionMode(), EstimatorManagerBase::setCommunicator(), and EstimatorManagerBase::start().

◆ PropertyCache

Vector<RealType> PropertyCache

protected

cached block averages of properties, e.g. BlockCPU

Definition at line 237 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::collectBlockAverages(), EstimatorManagerBase::getProperty(), EstimatorManagerBase::setProperty(), EstimatorManagerBase::start(), EstimatorManagerBase::stop(), and EstimatorManagerBase::stopBlock().

◆ RecordCount

int RecordCount

protected

number of records in a block

Definition at line 198 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::collectBlockAverages(), and EstimatorManagerBase::start().

◆ RemoteData

std::vector<std::unique_ptr<BufferType> > RemoteData

private

Definition at line 267 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::collectBlockAverages(), EstimatorManagerBase::setCommunicator(), and EstimatorManagerBase::start().

◆ SquaredAverageCache

Vector<RealType> SquaredAverageCache

protected

cached block averages of the squared values

Definition at line 235 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::collectBlockAverages(), EstimatorManagerBase::get_SquaredAverageCache(), EstimatorManagerBase::start(), EstimatorManagerBase::stop(), and EstimatorManagerBase::stopBlock().

◆ TotalAverages

RecordNamedProperty<RealType> TotalAverages

protected

block averages: name to value

Definition at line 243 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::addObservable(), and EstimatorManagerBase::getObservable().

◆ TotalAveragesData

Matrix<RealType> TotalAveragesData

protected

data accumulated over the blocks

Definition at line 245 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::getData().

◆ varAccumulator

ScalarEstimatorBase::accumulator_type varAccumulator

protected

accumulator for the variance

Definition at line 231 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::collectBlockAverages(), EstimatorManagerBase::getApproximateEnergyVariance(), and EstimatorManagerBase::start().

◆ weightInd

int weightInd

protected

index for the block weight PropertyCache(weightInd)

Definition at line 200 of file EstimatorManagerBase.h.

Referenced by EstimatorManagerBase::reset(), and EstimatorManagerBase::stopBlock().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/EstimatorManagerBase.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/EstimatorManagerBase.cpp

Public Types

Public Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Friends

Detailed Description

Member Typedef Documentation

◆ BufferType

◆ EstimatorType

◆ FullPrecRealType

◆ MCPWalker

◆ RealType

Constructor & Destructor Documentation

◆ EstimatorManagerBase() [1/2]

◆ EstimatorManagerBase() [2/2]

◆ ~EstimatorManagerBase()

Member Function Documentation

◆ accumulate() [1/2]

◆ accumulate() [2/2]

◆ add() [1/2]

◆ add() [2/2]

◆ addHeader()

◆ addObservable()

◆ addProperty()

◆ collectBlockAverages()

◆ get_AverageCache()

◆ get_SquaredAverageCache()

◆ getApproximateEnergyVariance()

◆ getCommunicator()

◆ getData()

◆ getEstimator()

◆ getMainEstimator()

◆ getObservable()

◆ getProperty()

◆ is_manager()

◆ put()

◆ reset()

◆ resetTargetParticleSet()

◆ setCollectionMode()

◆ setCommunicator()

◆ setProperty()

◆ size()

◆ start()

◆ startBlock()

◆ stop() [1/2]

◆ stop() [2/2]

◆ stopBlock() [1/2]

◆ stopBlock() [2/2]

◆ write()

Friends And Related Function Documentation

◆ qmcplusplus::testing::EstimatorManagerBaseTest

Member Data Documentation

◆ acceptInd

◆ Archive

◆ AverageCache

◆ Block2Total

◆ BlockAverages

◆ BlockProperties

◆ BlockWeight

◆ BufferSize

◆ Collectables

◆ cpuInd

◆ energyAccumulator

◆ EstimatorMap

◆ Estimators

◆ h5desc

◆ h_file

◆ main_estimator_name_

◆ MainEstimator

◆ max_block_avg_name_

◆ max_output_scalar_dat_

◆ myComm

◆ MyTimer

◆ Options

◆ PropertyCache

◆ RecordCount

◆ RemoteData

◆ SquaredAverageCache

◆ TotalAverages