Estimator for local energy only. More...

Inheritance diagram for LocalEnergyOnlyEstimator:

Collaboration diagram for LocalEnergyOnlyEstimator:

Public Types
using	WP = WalkerProperties::Indexes

Public Types inherited from ScalarEstimatorBase
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
	LocalEnergyOnlyEstimator ()

std::string	getName () const override

void	accumulate (const MCWalkerConfiguration &W, WalkerIterator first, WalkerIterator last, RealType wgt) override
	a virtual function to accumulate observables or collectables More...

void	accumulate (const RefVector< MCPWalker > &walkers) override
	a virtual function to accumulate observables or collectables More...

void	registerObservables (std::vector< ObservableHelper > &h5dec, hdf_archive &file) override
	add descriptors of observables to utilize hdf5 More...

void	add2Record (RecordListType &record) override
	add the local energy, variance and all the Hamiltonian components to the scalar record container More...

LocalEnergyOnlyEstimator *	clone () override
	clone the object More...

const std::string &	getSubTypeStr () const override
	String representation of the derived type of the ScalarEstimator. More...

Public Member Functions inherited from ScalarEstimatorBase
	ScalarEstimatorBase ()

virtual	~ScalarEstimatorBase ()

virtual bool	isMainEstimator () const
	Is this estimator a main estimator i.e. the estimator required for a particular driver. More...

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	add2Record (RecordNamedProperty< RealType > &record)=0
	add the content of the scalar estimator to the record More...

Public Attributes
const std::string	type_str = "LocalEnergyOnlyEstimatorNotSupportedInBatchedVersion"

Public Attributes inherited from ScalarEstimatorBase
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

Estimator for local energy only.

Definition at line 22 of file LocalEnergyOnlyEstimator.h.

Member Typedef Documentation

◆ WP

using WP = WalkerProperties::Indexes

Definition at line 24 of file LocalEnergyOnlyEstimator.h.

Constructor & Destructor Documentation

◆ LocalEnergyOnlyEstimator()

LocalEnergyOnlyEstimator ( )

inline

Definition at line 26 of file LocalEnergyOnlyEstimator.h.

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

Referenced by LocalEnergyOnlyEstimator::clone().

   {
     scalars.resize(2);
     scalars_saved.resize(2);
   }

Member Function Documentation

◆ accumulate() [1/2]

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

inlineoverridevirtual

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.

Implements ScalarEstimatorBase.

Definition at line 34 of file LocalEnergyOnlyEstimator.h.

References ScalarEstimatorBase::scalars.

Referenced by qmcplusplus::TEST_CASE().

   {
     for (; first != last; ++first)
     {
       scalars[0]((*first)->Properties(WP::LOCALENERGY), wgt);
       scalars[1]((*first)->Properties(WP::LOCALPOTENTIAL), wgt);
     }
   }

◆ accumulate() [2/2]

void accumulate ( const RefVector< MCPWalker > & )

inlineoverridevirtual

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

Implements ScalarEstimatorBase.

Definition at line 46 of file LocalEnergyOnlyEstimator.h.

References ScalarEstimatorBase::scalars, qmcplusplus::walker, and qmcplusplus::hdf::walkers.

   {
     for (MCPWalker& walker : walkers)
     {
       scalars[0](walker.Properties(WP::LOCALENERGY), 1.0);
       scalars[1](walker.Properties(WP::LOCALPOTENTIAL), 1.0);
     }
   }

◆ add2Record()

void add2Record ( RecordListType & record )

inlineoverride

add the local energy, variance and all the Hamiltonian components to the scalar record container

Parameters

record storage of scalar records (name,value)

Definition at line 60 of file LocalEnergyOnlyEstimator.h.

References RecordNamedProperty< T >::add(), ScalarEstimatorBase::clear(), ScalarEstimatorBase::FirstIndex, and ScalarEstimatorBase::LastIndex.

   {
     FirstIndex = record.add("LocalEnergy");
     int s1     = record.add("LocalPotential");
     LastIndex  = FirstIndex + 2;
     // int s2=record.add("KineticEnergy");
     //LastIndex = FirstIndex+3;
     clear();
   }