Class to accumulate the local energy and components. More...

Inheritance diagram for LocalEnergyEstimator:

Collaboration diagram for LocalEnergyEstimator:

Public Member Functions
	LocalEnergyEstimator (const QMCHamiltonian &h, bool use_hdf5)
	constructor More...

	LocalEnergyEstimator (LocalEnergyInput &&input, const QMCHamiltonian &ham)
	Construct from LocalEnergyInput and const reference to hamiltonian. More...

void	accumulate (const Walker_t &awalker, RealType wgt)
	accumulation per walker More...

void	accumulate (const MCWalkerConfiguration &W, WalkerIterator first, WalkerIterator last, RealType wgt) override
	legacy accumulation function More...

std::string	getName () const override

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

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

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

void	accumulate (const RefVector< MCPWalker > &walkers) override
	Accumulate the hamiltonian operator values for system This is the batched version. More...

bool	isMainEstimator () const override
	LocalEnergyEstimator is the main estimator for VMC and DMC. 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 ()

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...

Private Types
enum	{ ENERGY_INDEX, ENERGY2_INDEX, POTENTIAL_INDEX, LE_MAX }

using	WP = WalkerProperties::Indexes

Private Attributes
int	FirstHamiltonian

int	SizeOfHamiltonians

bool	UseHDF5

const QMCHamiltonian &	refH

const LocalEnergyInput	input_

Additional Inherited Members
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 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

Class to accumulate the local energy and components.

Use Walker::Properties to accumulate Hamiltonian-related quantities.

Definition at line 30 of file LocalEnergyEstimator.h.

Member Typedef Documentation

◆ WP

using WP = WalkerProperties::Indexes

private

Definition at line 32 of file LocalEnergyEstimator.h.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

private

Enumerator
ENERGY_INDEX
ENERGY2_INDEX
POTENTIAL_INDEX
LE_MAX

Definition at line 33 of file LocalEnergyEstimator.h.

   {
     ENERGY_INDEX,
     ENERGY2_INDEX,
     POTENTIAL_INDEX,
     LE_MAX
   };

Constructor & Destructor Documentation

◆ LocalEnergyEstimator() [1/2]

LocalEnergyEstimator	(	const QMCHamiltonian &	h,
		bool	use_hdf5
	)

constructor

Parameters

[in]	h	QMCHamiltonian to define the components
[in]	use_hdf5	record local energy values in hdf5?

Definition at line 20 of file LocalEnergyEstimator.cpp.

References LocalEnergyEstimator::FirstHamiltonian, LocalEnergyEstimator::LE_MAX, ScalarEstimatorBase::scalars, ScalarEstimatorBase::scalars_saved, LocalEnergyEstimator::SizeOfHamiltonians, QMCHamiltonian::sizeOfObservables(), and QMCHamiltonian::startIndex().

Referenced by LocalEnergyEstimator::clone().

                                                                                  : UseHDF5(use_hdf5), refH(h)
 {
   SizeOfHamiltonians = h.sizeOfObservables();
   FirstHamiltonian   = h.startIndex();
   scalars.resize(SizeOfHamiltonians + LE_MAX);
   scalars_saved.resize(SizeOfHamiltonians + LE_MAX);
 }

◆ LocalEnergyEstimator() [2/2]

LocalEnergyEstimator	(	LocalEnergyInput &&	input,
		const QMCHamiltonian &	ham
	)

Construct from LocalEnergyInput and const reference to hamiltonian.

Parameters

[in]	input	contains input parameters for LocalEnergyEstimator
[in]	ham	is taken as a local reference and used to size scalars data

Definition at line 28 of file LocalEnergyEstimator.cpp.

References LocalEnergyEstimator::FirstHamiltonian, LocalEnergyEstimator::LE_MAX, ScalarEstimatorBase::scalars, ScalarEstimatorBase::scalars_saved, LocalEnergyEstimator::SizeOfHamiltonians, QMCHamiltonian::sizeOfObservables(), and QMCHamiltonian::startIndex().

     : UseHDF5(input.get_use_hdf5()), refH(h), input_(input)
 {
   SizeOfHamiltonians = h.sizeOfObservables();
   FirstHamiltonian   = h.startIndex();
   scalars.resize(SizeOfHamiltonians + LE_MAX);
   scalars_saved.resize(SizeOfHamiltonians + LE_MAX);
 }

Member Function Documentation

◆ accumulate() [1/3]

void accumulate	(	const Walker_t &	awalker,
		RealType	wgt
	)

inline

accumulation per walker

Parameters

awalker	current walker
wgt	weight

Weight of observables should take into account the walkers weight. For Pure DMC. In branching DMC set weights to 1.

Definition at line 64 of file LocalEnergyEstimator.h.

References LocalEnergyEstimator::FirstHamiltonian, Walker< t_traits, p_traits >::getPropertyBase(), ScalarEstimatorBase::scalars, and Walker< t_traits, p_traits >::Weight.

Referenced by LocalEnergyEstimator::accumulate(), and qmcplusplus::TEST_CASE().

   {
     const RealType* restrict ePtr = awalker.getPropertyBase();
     RealType wwght                = wgt * awalker.Weight;
     scalars[0](ePtr[WP::LOCALENERGY], wwght);
     scalars[1](ePtr[WP::LOCALENERGY] * ePtr[WP::LOCALENERGY], wwght);
     scalars[2](ePtr[WP::LOCALPOTENTIAL], wwght);
     for (int target = 3, source = FirstHamiltonian; target < scalars.size(); ++target, ++source)
       scalars[target](ePtr[source], wwght);
   }

◆ accumulate() [2/3]

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

inlineoverridevirtual

legacy accumulation function

Implements ScalarEstimatorBase.

Definition at line 77 of file LocalEnergyEstimator.h.

References LocalEnergyEstimator::accumulate().

   {
     for (; first != last; ++first)
       accumulate(**first, wgt);
   }

◆ accumulate() [3/3]

void accumulate ( const RefVector< MCPWalker > & walkers )

inlineoverridevirtual

Accumulate the hamiltonian operator values for system This is the batched version.

Implements ScalarEstimatorBase.

Definition at line 95 of file LocalEnergyEstimator.h.

References LocalEnergyEstimator::accumulate(), qmcplusplus::walker, and qmcplusplus::hdf::walkers.

   {
     for (MCPWalker& walker : walkers)
       accumulate(walker, 1.0);
   }

◆ add2Record()

void add2Record ( RecordListType & record )

override

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 63 of file LocalEnergyEstimator.cpp.

References RecordNamedProperty< T >::add(), ScalarEstimatorBase::clear(), ScalarEstimatorBase::FirstIndex, QMCHamiltonian::getObservableName(), ScalarEstimatorBase::LastIndex, LocalEnergyEstimator::refH, RecordNamedProperty< T >::size(), and LocalEnergyEstimator::SizeOfHamiltonians.

Referenced by qmcplusplus::TEST_CASE().

 {
   FirstIndex = record.size();
   record.add("LocalEnergy");
   record.add("LocalEnergy_sq");
   record.add("LocalPotential");
   for (int i = 0; i < SizeOfHamiltonians; ++i)
     record.add(refH.getObservableName(i));
   LastIndex = record.size();
   clear();
 }

◆ clone()

LocalEnergyEstimator * clone ( )

overridevirtual

clone the object

Implements ScalarEstimatorBase.

Definition at line 37 of file LocalEnergyEstimator.cpp.

References LocalEnergyEstimator::LocalEnergyEstimator().

Referenced by qmcplusplus::TEST_CASE().

37 { return new LocalEnergyEstimator(*this); }

qmcplusplus::LocalEnergyEstimator::LocalEnergyEstimator

LocalEnergyEstimator(const QMCHamiltonian &h, bool use_hdf5)

constructor

Definition: LocalEnergyEstimator.cpp:20

◆ getName()

std::string getName ( ) const

inlineoverridevirtual

Implements ScalarEstimatorBase.

Definition at line 86 of file LocalEnergyEstimator.h.

Referenced by qmcplusplus::TEST_CASE().

86 { return "LocalEnergyEstimator"; }

◆ getSubTypeStr()

const std::string& getSubTypeStr ( ) const

inlineoverridevirtual

String representation of the derived type of the ScalarEstimator.

Implements ScalarEstimatorBase.

Definition at line 103 of file LocalEnergyEstimator.h.

References LocalEnergyInput::get_type(), and LocalEnergyEstimator::input_.

103 { return input_.get_type(); }

qmcplusplus::LocalEnergyInput::get_type

const std::string & get_type() const

Definition: ScalarEstimatorInputs.h:67

qmcplusplus::LocalEnergyEstimator::input_

const LocalEnergyInput input_

Definition: LocalEnergyEstimator.h:45

◆ isMainEstimator()

bool isMainEstimator ( ) const

inlineoverridevirtual

LocalEnergyEstimator is the main estimator for VMC and DMC.

Reimplemented from ScalarEstimatorBase.

Definition at line 102 of file LocalEnergyEstimator.h.

102 { return true; }

◆ registerObservables()

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

overridevirtual

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

Implements ScalarEstimatorBase.

Definition at line 39 of file LocalEnergyEstimator.cpp.

References ScalarEstimatorBase::FirstIndex, qmcplusplus::lower_bound(), LocalEnergyEstimator::refH, QMCHamiltonian::registerObservables(), qmcplusplus::Units::time::s, and LocalEnergyEstimator::UseHDF5.

Referenced by qmcplusplus::TEST_CASE().

 {
   if (!UseHDF5)
     return;
   int loc = h5desc.size();
   //add LocalEnergy and LocalPotential
   using namespace std::string_literals;
   h5desc.push_back({{"LocalEnergy"s}});
   h5desc.push_back({{"LocalEnergy_sq"s}});
   h5desc.push_back({{"LocalPotential"s}});
   std::vector<int> onedim(1, 1);
   h5desc[loc++].set_dimensions(onedim, FirstIndex);
   h5desc[loc++].set_dimensions(onedim, FirstIndex + 1);
   h5desc[loc++].set_dimensions(onedim, FirstIndex + 2);
   //hamiltonian adds more
   refH.registerObservables(h5desc, file);
   int correction = FirstIndex + 3;
   for (int i = loc; i < h5desc.size(); ++i)
     h5desc[i].lower_bound += correction;
 }

Member Data Documentation

◆ FirstHamiltonian

int FirstHamiltonian

private

Definition at line 41 of file LocalEnergyEstimator.h.

Referenced by LocalEnergyEstimator::accumulate(), and LocalEnergyEstimator::LocalEnergyEstimator().

◆ input_

const LocalEnergyInput input_

private

Definition at line 45 of file LocalEnergyEstimator.h.

Referenced by LocalEnergyEstimator::getSubTypeStr().

◆ refH

const QMCHamiltonian& refH

private

Definition at line 44 of file LocalEnergyEstimator.h.

Referenced by LocalEnergyEstimator::add2Record(), and LocalEnergyEstimator::registerObservables().

◆ SizeOfHamiltonians

int SizeOfHamiltonians

private

Definition at line 42 of file LocalEnergyEstimator.h.

Referenced by LocalEnergyEstimator::add2Record(), and LocalEnergyEstimator::LocalEnergyEstimator().

◆ UseHDF5

bool UseHDF5

private

Definition at line 43 of file LocalEnergyEstimator.h.

Referenced by LocalEnergyEstimator::registerObservables().

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

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

Public Member Functions

Private Types

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ WP

Member Enumeration Documentation

◆ anonymous enum

Constructor & Destructor Documentation

◆ LocalEnergyEstimator() [1/2]

◆ LocalEnergyEstimator() [2/2]

Member Function Documentation

◆ accumulate() [1/3]

◆ accumulate() [2/3]

◆ accumulate() [3/3]

◆ add2Record()

◆ clone()

◆ getName()

◆ getSubTypeStr()

◆ isMainEstimator()

◆ registerObservables()

Member Data Documentation

◆ FirstHamiltonian

◆ input_

◆ refH

◆ SizeOfHamiltonians

◆ UseHDF5