Inheritance diagram for CSEnergyEstimator:

Collaboration diagram for CSEnergyEstimator:

Public Types
enum	{ ENERGY_INDEX, ENERGY_SQ_INDEX, WEIGHT_INDEX, LE_INDEX }

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
	CSEnergyEstimator (const QMCHamiltonian &h, int hcopy=1)
	constructor More...

	CSEnergyEstimator (CSLocalEnergyInput &&input, const QMCHamiltonian &h)

std::string	getName () const override

RealType	getUmbrellaWeight (int ipsi)

void	accumulate (const Walker_t &awalker, RealType wgt)

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

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

void	add2Record (RecordNamedProperty< RealType > &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 &gid) override
	add descriptors of observables to utilize hdf5 More...

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

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

void	evaluateDiff ()

bool	isMainEstimator () const override
	Is this estimator a main estimator i.e. the estimator required for a particular driver. 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	accumulate (const MCWalkerConfiguration &W, WalkerIterator first, WalkerIterator last, RealType wgt)=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...

Public Attributes
int	NumCopies
	number of correlated systems More...

int	FirstHamiltonian
	index of the starting Hamiltonian component More...

int	LastHamiltonian
	index of the ending Hamiltonian component More...

std::vector< RealType >	uweights
	save umbrella weights More...

Matrix< RealType >	tmp_data
	temporary dat More...

std::vector< std::string >	h_components
	name of hamiltonian components More...

const CSLocalEnergyInput	input_

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

Definition at line 28 of file CSEnergyEstimator.h.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

Enumerator
ENERGY_INDEX
ENERGY_SQ_INDEX
WEIGHT_INDEX
LE_INDEX

Definition at line 31 of file CSEnergyEstimator.h.

   {
     ENERGY_INDEX,
     ENERGY_SQ_INDEX,
     WEIGHT_INDEX,
     LE_INDEX
   };

Constructor & Destructor Documentation

◆ CSEnergyEstimator() [1/2]

CSEnergyEstimator	(	const QMCHamiltonian &	h,
		int	hcopy = `1`
	)

constructor

Parameters

h	QMCHamiltonian to define the components
hcopy	number of copies of QMCHamiltonians

Definition at line 32 of file CSEnergyEstimator.cpp.

References CSEnergyEstimator::FirstHamiltonian, QMCHamiltonian::getObservableName(), CSEnergyEstimator::h_components, CSEnergyEstimator::LastHamiltonian, CSEnergyEstimator::NumCopies, ScalarEstimatorBase::scalars, ScalarEstimatorBase::scalars_saved, QMCHamiltonian::sizeOfObservables(), and QMCHamiltonian::startIndex().

Referenced by CSEnergyEstimator::clone().

 {
   int NumObservables = h.sizeOfObservables();
 
   NumCopies        = hcopy;
   FirstHamiltonian = h.startIndex();
   LastHamiltonian  = FirstHamiltonian + NumObservables;
 
   //add names
   h_components.push_back("LocEne");
   h_components.push_back("LocPot");
   for (int i = 0; i < NumObservables; ++i)
     h_components.push_back(h.getObservableName(i));
 
   scalars.resize(NumCopies + h_components.size() * (NumCopies + NumCopies * (NumCopies - 1) / 2));
   scalars_saved.resize(scalars.size());
 }

◆ CSEnergyEstimator() [2/2]

CSEnergyEstimator	(	CSLocalEnergyInput &&	input,
		const QMCHamiltonian &	h
	)

Definition at line 50 of file CSEnergyEstimator.cpp.

References CSEnergyEstimator::FirstHamiltonian, CSLocalEnergyInput::get_n_psi(), QMCHamiltonian::getObservableName(), CSEnergyEstimator::h_components, CSEnergyEstimator::input_, CSEnergyEstimator::LastHamiltonian, CSEnergyEstimator::NumCopies, ScalarEstimatorBase::scalars, ScalarEstimatorBase::scalars_saved, QMCHamiltonian::sizeOfObservables(), and QMCHamiltonian::startIndex().

                                                                                         : input_(input)
 {
   int NumObservables = h.sizeOfObservables();
 
   NumCopies        = input_.get_n_psi();
   FirstHamiltonian = h.startIndex();
   LastHamiltonian  = FirstHamiltonian + NumObservables;
 
   //add names
   h_components.push_back("LocEne");
   h_components.push_back("LocPot");
   for (int i = 0; i < NumObservables; ++i)
     h_components.push_back(h.getObservableName(i));
 
   scalars.resize(NumCopies + h_components.size() * (NumCopies + NumCopies * (NumCopies - 1) / 2));
   scalars_saved.resize(scalars.size());
 }

Member Function Documentation

◆ accumulate() [1/3]

void accumulate	(	const Walker_t &	awalker,
		RealType	wgt
	)

Definition at line 126 of file CSEnergyEstimator.cpp.

References Matrix< T, Alloc >::cols(), copy(), Matrix< T, Alloc >::data(), CSEnergyEstimator::FirstHamiltonian, Walker< t_traits, p_traits >::getPropertyBase(), CSEnergyEstimator::LastHamiltonian, mean(), CSEnergyEstimator::NumCopies, ScalarEstimatorBase::scalars, CSEnergyEstimator::tmp_data, and CSEnergyEstimator::uweights.

Referenced by CSEnergyEstimator::accumulate().

 {
   using WP = WalkerProperties::Indexes;
   std::vector<double> weightaverage(NumCopies);
   //first copy data to tmp_dat to calculate differences
   for (int i = 0; i < NumCopies; i++)
   {
     const RealType* restrict prop = awalker.getPropertyBase(i);
     RealType* restrict prop_saved = tmp_data[i];
     uweights[i]                   = prop[WP::UMBRELLAWEIGHT];
     *prop_saved++                 = prop[WP::LOCALENERGY];
     *prop_saved++                 = prop[WP::LOCALPOTENTIAL];
     std::copy(prop + FirstHamiltonian, prop + LastHamiltonian, prop_saved);
   }
 
   int ii               = 0;
   const RealType* hptr = tmp_data.data();
   for (int i = 0; i < NumCopies; i++)
   {
     RealType uw = uweights[i];
     for (int k = 0; k < tmp_data.cols(); ++k)
       scalars[ii++](*hptr++, uw);
   }
 
   for (int i = 0; i < NumCopies; i++)
   {
     scalars[ii++](uweights[i], 1.0);
   }
 
   int ii_i(0); //index of observable ii for copy i
   int ii_j(0); //index of observable ii for copy j
   for (int i = 0; i < NumCopies; i++)
   {
     for (int j = i + 1; j < NumCopies; j++)
     {
       for (int k = 0; k < tmp_data.cols(); ++k)
       {
         ii_i = i * tmp_data.cols() + k;
         ii_j = j * tmp_data.cols() + k;
 
         //reset is used here because we do no accumulating.  Just overwrite.
         scalars[ii++].reset(scalars[ii_i].mean() - scalars[ii_j].mean(), 1.0);
       }
     }
   }
 }

◆ accumulate() [2/3]

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

inlineoverride

Definition at line 70 of file CSEnergyEstimator.h.

References CSEnergyEstimator::accumulate().

   {
     //accumulate  the number of times accumulation has occurred.
     //d_wgt+=last-first;
     for (; first != last; ++first)
       accumulate(**first, wgt);
   }

◆ accumulate() [3/3]

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 81 of file CSEnergyEstimator.h.

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

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

◆ add2Record()

void add2Record ( RecordNamedProperty< RealType > & 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 74 of file CSEnergyEstimator.cpp.

References RecordNamedProperty< T >::add(), ScalarEstimatorBase::clear(), ScalarEstimatorBase::FirstIndex, CSEnergyEstimator::h_components, ScalarEstimatorBase::LastIndex, CSEnergyEstimator::NumCopies, Matrix< T, Alloc >::resize(), RecordNamedProperty< T >::size(), CSEnergyEstimator::tmp_data, and CSEnergyEstimator::uweights.

 {
   std::array<char, 80> aname;
   FirstIndex = record.size();
 
   for (int i = 0; i < NumCopies; ++i)
   {
     for (int k = 0; k < h_components.size(); ++k)
     {
       int length = std::snprintf(aname.data(), aname.size(), "%s_%i", h_components[k].c_str(), i);
       if (length < 0)
         throw std::runtime_error("Error generating record name");
       record.add(std::string(aname.data(), length));
     }
   }
 
   for (int i = 0; i < NumCopies; ++i)
   {
     int length = std::snprintf(aname.data(), aname.size(), "wpsi_%i", i);
     if (length < 0)
       throw std::runtime_error("Error generating record name");
     record.add(std::string(aname.data(), length));
   }
 
   for (int i = 0; i < NumCopies; i++)
   {
     for (int j = i + 1; j < NumCopies; j++)
     {
       for (int k = 0; k < h_components.size(); ++k)
       {
         int length = std::snprintf(aname.data(), aname.size(), "d%s_%d_%d", h_components[k].c_str(), i, j);
         if (length < 0)
           throw std::runtime_error("Error generating record name");
         record.add(std::string(aname.data(), length));
       }
     }
   }
 
 
   LastIndex = record.size();
   tmp_data.resize(NumCopies, h_components.size());
   uweights.resize(NumCopies);
   clear();
 
   //msg.add(d_data.begin(),d_data.end());
 }

◆ clone()

CSEnergyEstimator * clone ( )

overridevirtual

clone the object

Implements ScalarEstimatorBase.

Definition at line 69 of file CSEnergyEstimator.cpp.

References CSEnergyEstimator::CSEnergyEstimator().

69 { return new CSEnergyEstimator(*this); }

qmcplusplus::CSEnergyEstimator::CSEnergyEstimator

CSEnergyEstimator(const QMCHamiltonian &h, int hcopy=1)

constructor

Definition: CSEnergyEstimator.cpp:32

◆ evaluateDiff()

void evaluateDiff ( )

◆ getName()

std::string getName ( ) const

inlineoverridevirtual

Implements ScalarEstimatorBase.

Definition at line 60 of file CSEnergyEstimator.h.

60 { return "CSEnergyEstimator"; }

◆ getSubTypeStr()

const std::string& getSubTypeStr ( ) const

inlineoverridevirtual

String representation of the derived type of the ScalarEstimator.

Implements ScalarEstimatorBase.

Definition at line 93 of file CSEnergyEstimator.h.

References CSLocalEnergyInput::get_type(), and CSEnergyEstimator::input_.

93 { return input_.get_type(); }

qmcplusplus::CSEnergyEstimator::input_

const CSLocalEnergyInput input_

Definition: CSEnergyEstimator.h:51

qmcplusplus::CSLocalEnergyInput::get_type

const std::string & get_type() const

Definition: ScalarEstimatorInputs.h:100

◆ getUmbrellaWeight()

RealType getUmbrellaWeight ( int ipsi )

inline

Definition at line 62 of file CSEnergyEstimator.h.

References CSEnergyEstimator::LE_INDEX, ScalarEstimatorBase::scalars_saved, and CSEnergyEstimator::WEIGHT_INDEX.

   {
     return scalars_saved[ipsi * LE_INDEX + WEIGHT_INDEX].result();
     //return d_data[ipsi*LE_INDEX+WEIGHT_INDEX];
   }

◆ isMainEstimator()

bool isMainEstimator ( ) const

inlineoverridevirtual

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

Reimplemented from ScalarEstimatorBase.

Definition at line 96 of file CSEnergyEstimator.h.

96 { 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 121 of file CSEnergyEstimator.cpp.

 {
   //NEED TO IMPLEMENT for hdf5
 }

Member Data Documentation

◆ FirstHamiltonian

int FirstHamiltonian

index of the starting Hamiltonian component

Definition at line 42 of file CSEnergyEstimator.h.

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

◆ h_components

std::vector<std::string> h_components

name of hamiltonian components

Definition at line 50 of file CSEnergyEstimator.h.

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

◆ input_

const CSLocalEnergyInput input_

Definition at line 51 of file CSEnergyEstimator.h.

Referenced by CSEnergyEstimator::CSEnergyEstimator(), and CSEnergyEstimator::getSubTypeStr().

◆ LastHamiltonian

int LastHamiltonian

index of the ending Hamiltonian component

Definition at line 44 of file CSEnergyEstimator.h.

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

◆ NumCopies

int NumCopies

number of correlated systems

Definition at line 40 of file CSEnergyEstimator.h.

Referenced by CSEnergyEstimator::accumulate(), CSEnergyEstimator::add2Record(), and CSEnergyEstimator::CSEnergyEstimator().

◆ tmp_data

Matrix<RealType> tmp_data

temporary dat

Definition at line 48 of file CSEnergyEstimator.h.

Referenced by CSEnergyEstimator::accumulate(), and CSEnergyEstimator::add2Record().

◆ uweights

std::vector<RealType> uweights

save umbrella weights

Definition at line 46 of file CSEnergyEstimator.h.

Referenced by CSEnergyEstimator::accumulate(), and CSEnergyEstimator::add2Record().

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

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

Public Types

Public Member Functions

Public Attributes

Detailed Description

Member Enumeration Documentation

◆ anonymous enum

Constructor & Destructor Documentation

◆ CSEnergyEstimator() [1/2]

◆ CSEnergyEstimator() [2/2]

Member Function Documentation

◆ accumulate() [1/3]

◆ accumulate() [2/3]

◆ accumulate() [3/3]

◆ add2Record()

◆ clone()

◆ evaluateDiff()

◆ getName()

◆ getSubTypeStr()

◆ getUmbrellaWeight()

◆ isMainEstimator()

◆ registerObservables()

Member Data Documentation

◆ FirstHamiltonian

◆ h_components

◆ input_

◆ LastHamiltonian

◆ NumCopies

◆ tmp_data

◆ uweights