ScalarEstimatorBase Struct Reference

Abstract class for an estimator of a scalar operator. More...

Inheritance diagram for ScalarEstimatorBase:

Collaboration diagram for ScalarEstimatorBase:

Public Types
using	RealType = QMCTraits::FullPrecRealType
using	accumulator_type = accumulator_set< RealType >
using	Walker_t = MCWalkerConfiguration::Walker_t
using	MCPWalker = Walker< QMCTraits, PtclOnLatticeTraits >
using	WalkerIterator = MCWalkerConfiguration::const_iterator
using	RecordListType = RecordNamedProperty< RealType >

Public Member Functions
	ScalarEstimatorBase ()
virtual	~ScalarEstimatorBase ()
virtual bool	isMainEstimator () const
	Is this estimator a main estimator i.e. the estimator required for a particular driver. More...
virtual std::string	getName () const =0
RealType	average (int i=0) const
	return average of the More...
RealType	variance (int i=0) const
	return a variance More...
std::pair< RealType, RealType >	operator[] (int i) const
	retrun mean and variance More...
virtual int	size () const
	return the size of scalars it manages More...
void	clear ()
	clear the scalars to collect More...
template<typename IT >
void	takeBlockAverage (IT first)
	take block average and write to a common container More...
template<typename IT >
void	takeBlockAverage (IT first, IT first_sq)
	take block average and write to common containers for values and squared values More...
template<typename IT >
void	addAccumulated (IT first)
	add the block accumulated scalars More...
virtual void	accumulate (const MCWalkerConfiguration &W, WalkerIterator first, WalkerIterator last, RealType wgt)=0
	a virtual function to accumulate observables or collectables More...
virtual void	accumulate (const RefVector< MCPWalker > &)=0
	a virtual function to accumulate observables or collectables More...
virtual void	add2Record (RecordNamedProperty< RealType > &record)=0
	add the content of the scalar estimator to the record More...
virtual void	registerObservables (std::vector< ObservableHelper > &h5dec, hdf_archive &file)=0
	add descriptors of observables to utilize hdf5 More...
virtual ScalarEstimatorBase *	clone ()=0
	clone the object More...
virtual const std::string &	getSubTypeStr () const =0
	String representation of the derived type of the ScalarEstimator. More...

Public Attributes
int	FirstIndex
	first index within an record of the first element handled by an object More...
int	LastIndex
	last index within an record of the first element handled by an object More...
std::vector< accumulator_type >	scalars
	scalars to be measured More...
std::vector< accumulator_type >	scalars_saved
	scalars saved More...

Detailed Description

Abstract class for an estimator of a scalar operator.

ScalarEstimators derived from ScalarEstimatorBase implement three main functions

• accumulate : measure and accumulate its value and the square of the value
• add2Record :

  Todo:

  document this

Definition at line 40 of file ScalarEstimatorBase.h.

Member Typedef Documentation

accumulator_type

using accumulator_type = accumulator_set<RealType>

Definition at line 43 of file ScalarEstimatorBase.h.

MCPWalker

using MCPWalker = Walker<QMCTraits, PtclOnLatticeTraits>

Definition at line 45 of file ScalarEstimatorBase.h.

RealType

using RealType = QMCTraits::FullPrecRealType

Definition at line 42 of file ScalarEstimatorBase.h.

RecordListType

using RecordListType = RecordNamedProperty<RealType>

Definition at line 47 of file ScalarEstimatorBase.h.

Walker_t

using Walker_t = MCWalkerConfiguration::Walker_t

Definition at line 44 of file ScalarEstimatorBase.h.

WalkerIterator

using WalkerIterator = MCWalkerConfiguration::const_iterator

Definition at line 46 of file ScalarEstimatorBase.h.

Constructor & Destructor Documentation

ScalarEstimatorBase()

ScalarEstimatorBase ( )

inline

Definition at line 59 of file ScalarEstimatorBase.h.

: FirstIndex(0), LastIndex(0) {}

~ScalarEstimatorBase()

virtual ~ScalarEstimatorBase ( )

inlinevirtual

Definition at line 61 of file ScalarEstimatorBase.h.

{}

Member Function Documentation

accumulate() [1/2]

virtual void accumulate ( const MCWalkerConfiguration &  W, WalkerIterator  first, WalkerIterator  last, RealType  wgt  )

pure virtual

a virtual function to accumulate observables or collectables

Parameters

W	const MCWalkerConfiguration
first	const_iterator for the first walker
last	const_iterator for the last walker
wgt	weight

Pass W along with the iterators so that the properties of W can be utilized.

Implemented in LocalEnergyEstimator, RMCLocalEnergyEstimator, CollectablesEstimator, LocalEnergyOnlyEstimator, and FakeEstimator.

accumulate() [2/2]

virtual void accumulate ( const RefVector< MCPWalker > &  )

pure virtual

a virtual function to accumulate observables or collectables

Parameters

global_walkers_	walkers per ranks or walkers total?
RefVector	of MCPWalkers
wgt	weight or maybe norm

Implemented in LocalEnergyEstimator, CSEnergyEstimator, RMCLocalEnergyEstimator, LocalEnergyOnlyEstimator, CollectablesEstimator, and FakeEstimator.

add2Record()

virtual void add2Record ( RecordNamedProperty< RealType > &  record )

pure virtual

add the content of the scalar estimator to the record

Parameters

record

scalar data list

Each ScalarEstimatorBase object adds 1 to many accumulator_type

Implemented in FakeEstimator.

addAccumulated()

void addAccumulated ( IT  first )

inline

add the block accumulated scalars

Parameters

first

starting iterator of values

Definition at line 125 of file ScalarEstimatorBase.h.

References ScalarEstimatorBase::FirstIndex, and ScalarEstimatorBase::scalars.

  {
    first += FirstIndex;
    for (int i = 0; i < scalars.size(); i++)
    {
      *first++ += scalars[i].result();
      scalars[i].clear();
    }
  }

average()

RealType average ( int  i = 0 ) const

inline

return average of the

Definition at line 68 of file ScalarEstimatorBase.h.

References ScalarEstimatorBase::scalars_saved.

{ return scalars_saved[i].mean(); }

clear()

void clear ( )

inline

clear the scalars to collect

Definition at line 78 of file ScalarEstimatorBase.h.

References ScalarEstimatorBase::scalars.

Referenced by CollectablesEstimator::add2Record(), LocalEnergyOnlyEstimator::add2Record(), LocalEnergyEstimator::add2Record(), CSEnergyEstimator::add2Record(), and RMCLocalEnergyEstimator::add2Record().

  {
    for (int i = 0; i < scalars.size(); i++)
      scalars[i].clear();
  }

clone()

virtual ScalarEstimatorBase* clone ( )

pure virtual

clone the object

Implemented in RMCLocalEnergyEstimator, CSEnergyEstimator, LocalEnergyEstimator, LocalEnergyOnlyEstimator, CollectablesEstimator, and FakeEstimator.

getName()

virtual std::string getName ( ) const

pure virtual

Implemented in RMCLocalEnergyEstimator, LocalEnergyEstimator, CSEnergyEstimator, CollectablesEstimator, LocalEnergyOnlyEstimator, and FakeEstimator.

getSubTypeStr()

virtual const std::string& getSubTypeStr ( ) const

pure virtual

String representation of the derived type of the ScalarEstimator.

Implemented in RMCLocalEnergyEstimator, LocalEnergyEstimator, CSEnergyEstimator, LocalEnergyOnlyEstimator, CollectablesEstimator, and FakeEstimator.

isMainEstimator()

virtual bool isMainEstimator ( ) const

inlinevirtual

Is this estimator a main estimator i.e. the estimator required for a particular driver.

Reimplemented in RMCLocalEnergyEstimator, LocalEnergyEstimator, and CSEnergyEstimator.

Definition at line 64 of file ScalarEstimatorBase.h.

{ return false; }

operator[]()

std::pair<RealType, RealType> operator[] ( int  i ) const

inline

retrun mean and variance

Definition at line 72 of file ScalarEstimatorBase.h.

References ScalarEstimatorBase::scalars.

{ return scalars[i].mean_and_variance(); }

registerObservables()

virtual void registerObservables ( std::vector< ObservableHelper > &  h5dec, hdf_archive &  file  )

pure virtual

add descriptors of observables to utilize hdf5

Parameters

h5desc	descriptor of a data stored in a h5 group
file	file to which each statistical data will be stored

Implemented in RMCLocalEnergyEstimator, CSEnergyEstimator, LocalEnergyEstimator, LocalEnergyOnlyEstimator, CollectablesEstimator, and FakeEstimator.

size()

virtual int size ( void  ) const

inlinevirtual

return the size of scalars it manages

Definition at line 75 of file ScalarEstimatorBase.h.

References ScalarEstimatorBase::scalars.

{ return scalars.size(); }

takeBlockAverage() [1/2]

void takeBlockAverage ( IT  first )

inline

take block average and write to a common container

Definition at line 86 of file ScalarEstimatorBase.h.

References ScalarEstimatorBase::FirstIndex, ScalarEstimatorBase::scalars, and ScalarEstimatorBase::scalars_saved.

  {
    first += FirstIndex;
    for (int i = 0; i < scalars.size(); i++)
    {
      *first++         = scalars[i].mean();
      scalars_saved[i] = scalars[i]; //save current block
      scalars[i].clear();
    }
  }

takeBlockAverage() [2/2]

void takeBlockAverage ( IT  first, IT  first_sq  )

inline

take block average and write to common containers for values and squared values

Parameters

first	starting iterator of values
first_sq	starting iterator of squared values

Definition at line 102 of file ScalarEstimatorBase.h.

References ScalarEstimatorBase::FirstIndex, ScalarEstimatorBase::scalars, and ScalarEstimatorBase::scalars_saved.

  {
    first += FirstIndex;
    first_sq += FirstIndex;
    for (int i = 0; i < scalars.size(); i++)
    {
      *first++    = scalars[i].mean();
      *first_sq++ = scalars[i].mean2();
      // For mixed precision this is where data goes from Actual QMCT::RealType
      // to the local RealType which is hard coded to QMCTFullPrecRealType.
      // I think it is a bad idea to have RealType to have a changing meaning,
      // I also feel like having the floating point expension needed to write always to
      // double in hdf5 is poor form especially since I had to figure this out in many
      // years later.
      scalars_saved[i] = scalars[i]; //save current block
      scalars[i].clear();
    }
  }

variance()

RealType variance ( int  i = 0 ) const

inline

return a variance

Definition at line 70 of file ScalarEstimatorBase.h.

References ScalarEstimatorBase::scalars_saved.

{ return scalars_saved[i].variance(); }

Member Data Documentation

FirstIndex

int FirstIndex

first index within an record of the first element handled by an object

Definition at line 50 of file ScalarEstimatorBase.h.

Referenced by CollectablesEstimator::add2Record(), LocalEnergyOnlyEstimator::add2Record(), LocalEnergyEstimator::add2Record(), CSEnergyEstimator::add2Record(), RMCLocalEnergyEstimator::add2Record(), ScalarEstimatorBase::addAccumulated(), CollectablesEstimator::registerObservables(), LocalEnergyEstimator::registerObservables(), and ScalarEstimatorBase::takeBlockAverage().

LastIndex

int LastIndex

last index within an record of the first element handled by an object

Definition at line 52 of file ScalarEstimatorBase.h.

Referenced by CollectablesEstimator::add2Record(), LocalEnergyOnlyEstimator::add2Record(), LocalEnergyEstimator::add2Record(), CSEnergyEstimator::add2Record(), and RMCLocalEnergyEstimator::add2Record().

scalars

std::vector<accumulator_type> scalars

scalars to be measured

Definition at line 54 of file ScalarEstimatorBase.h.

Referenced by LocalEnergyOnlyEstimator::accumulate(), RMCLocalEnergyEstimator::accumulate(), LocalEnergyEstimator::accumulate(), CSEnergyEstimator::accumulate(), CollectablesEstimator::accumulate_all(), CollectablesEstimator::add2Record(), ScalarEstimatorBase::addAccumulated(), ScalarEstimatorBase::clear(), CollectablesEstimator::CollectablesEstimator(), CSEnergyEstimator::CSEnergyEstimator(), EstimatorManagerNewTest::fakeMainScalarSamples(), EstimatorManagerNewTest::fakeScalarSamplesAndCollect(), EstimatorManagerBaseTest::fakeSomeScalarSamples(), LocalEnergyEstimator::LocalEnergyEstimator(), LocalEnergyOnlyEstimator::LocalEnergyOnlyEstimator(), ScalarEstimatorBase::operator[](), RMCLocalEnergyEstimator::resizeBasedOnHamiltonian(), ScalarEstimatorBase::size(), ScalarEstimatorBase::takeBlockAverage(), and qmcplusplus::TEST_CASE().

scalars_saved

std::vector<accumulator_type> scalars_saved

scalars saved

Definition at line 56 of file ScalarEstimatorBase.h.

Referenced by ScalarEstimatorBase::average(), CollectablesEstimator::CollectablesEstimator(), CSEnergyEstimator::CSEnergyEstimator(), EstimatorManagerNewTest::fakeMainScalarSamples(), EstimatorManagerNewTest::fakeScalarSamplesAndCollect(), EstimatorManagerBaseTest::fakeSomeScalarSamples(), CSEnergyEstimator::getUmbrellaWeight(), LocalEnergyEstimator::LocalEnergyEstimator(), LocalEnergyOnlyEstimator::LocalEnergyOnlyEstimator(), RMCLocalEnergyEstimator::resizeBasedOnHamiltonian(), ScalarEstimatorBase::takeBlockAverage(), and ScalarEstimatorBase::variance().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/ScalarEstimatorBase.h