RMCLocalEnergyEstimator Class Reference

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

Inheritance diagram for RMCLocalEnergyEstimator:

Collaboration diagram for RMCLocalEnergyEstimator:

Public Member Functions
	RMCLocalEnergyEstimator (QMCHamiltonian &ham, int nobs=2)
	constructor More...
	RMCLocalEnergyEstimator (RMCLocalEnergyInput &&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 RefVector< MCPWalker > &walkers) override
	a virtual function to accumulate observables or collectables More...
void	accumulate (const MCWalkerConfiguration &W, WalkerIterator first, WalkerIterator last, RealType wgt) override
	a virtual function to accumulate observables or collectables 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...
RMCLocalEnergyEstimator *	clone () override
	clone the object More...
const std::string &	getSubTypeStr () const override
	String representation of the derived type of the ScalarEstimator. More...
bool	isMainEstimator () const override
	RMCLocalEnergyEstimator is the main estimator type for RMC 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	add2Record (RecordNamedProperty< RealType > &record)=0
	add the content of the scalar estimator to the record More...

Private Types
using	WP = WalkerProperties::Indexes

Private Member Functions
void	resizeBasedOnHamiltonian (const QMCHamiltonian &ham)

Private Attributes
int	FirstHamiltonian
int	SizeOfHamiltonians
const QMCHamiltonian &	refH
int	NObs
int	RMCSpecificTerms = 8
const RMCLocalEnergyInput	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 28 of file RMCLocalEnergyEstimator.h.

Member Typedef Documentation

WP

using WP = WalkerProperties::Indexes

private

Definition at line 30 of file RMCLocalEnergyEstimator.h.

Constructor & Destructor Documentation

RMCLocalEnergyEstimator() [1/2]

RMCLocalEnergyEstimator	(	QMCHamiltonian &	ham,
		int	nobs = 2
	)

constructor

Parameters

h	QMCHamiltonian to define the components

Definition at line 19 of file RMCLocalEnergyEstimator.cpp.

References qmcplusplus::ham, and RMCLocalEnergyEstimator::resizeBasedOnHamiltonian().

Referenced by RMCLocalEnergyEstimator::clone().

                                                                              : refH(ham), NObs(nobs)
{
  resizeBasedOnHamiltonian(ham);
}

RMCLocalEnergyEstimator() [2/2]

RMCLocalEnergyEstimator	(	RMCLocalEnergyInput &&	input,
		const QMCHamiltonian &	ham
	)

Construct from LocalEnergyInput and const reference to hamiltonian.

Parameters

[in]	RMCLocalEnergyEstimatorInput	contains input parameters for RMCLocalEnergyEstimator
[in]	is	taken as a local reference and used to size scalars data and to get obs output names

Definition at line 24 of file RMCLocalEnergyEstimator.cpp.

References qmcplusplus::ham, and RMCLocalEnergyEstimator::resizeBasedOnHamiltonian().

                                                                                                       : refH(ham), NObs(input.get_n_obs()), input_(input)
{
  resizeBasedOnHamiltonian(ham);
}

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 56 of file RMCLocalEnergyEstimator.h.

{}

accumulate() [2/3]

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 58 of file RMCLocalEnergyEstimator.h.

  {
    throw std::runtime_error("RMC not supported by Unified Driver interfaces");
  }

accumulate() [3/3]

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 62 of file RMCLocalEnergyEstimator.h.

References RMCLocalEnergyEstimator::FirstHamiltonian, Reptile::getCenter(), Reptile::getHead(), Walker< t_traits, p_traits >::getPropertyBase(), Reptile::getTail(), MCWalkerConfiguration::reptile, RMCLocalEnergyEstimator::RMCSpecificTerms, ScalarEstimatorBase::scalars, and RMCLocalEnergyEstimator::SizeOfHamiltonians.

  {
    //WalkerIterator tail=first+W.activeBead+W.direction;
    //WalkerIterator head=first+W.activeBead;
    //if(tail>=last)
    //  tail-=last-first;
    //else if(tail<first)
    //  tail+=last-first;
    Walker_t& head   = W.reptile->getHead();
    Walker_t& tail   = W.reptile->getTail();
    Walker_t& center = W.reptile->getCenter();
    //       mixed estimator stuff
    const RealType* restrict ePtr = head.getPropertyBase();
    const RealType* restrict lPtr = tail.getPropertyBase();
    const RealType* restrict cPtr = center.getPropertyBase();
    //   RealType wwght=  head.Weight;
    RealType wwght = 0.5;
    //app_log()<<"~~~~~For head:  Energy:"<<ePtr[LOCALENERGY]<< std::endl;
    scalars[0](0.5 * (ePtr[WP::LOCALENERGY] + lPtr[WP::LOCALENERGY]), wwght);
    scalars[1](0.5 * (ePtr[WP::LOCALENERGY] * ePtr[WP::LOCALENERGY] + lPtr[WP::LOCALENERGY] * lPtr[WP::LOCALENERGY]),
               wwght);
    scalars[2](cPtr[WP::LOCALENERGY], wwght);
    scalars[3](cPtr[WP::LOCALENERGY] * cPtr[WP::LOCALENERGY], wwght);
    scalars[4](ePtr[WP::LOCALENERGY] * lPtr[WP::LOCALENERGY], wwght);
    scalars[5](0.5 * (ePtr[WP::LOCALPOTENTIAL] + lPtr[WP::LOCALPOTENTIAL]), wwght);
    scalars[6](cPtr[WP::LOCALPOTENTIAL], wwght);

    for (int target = RMCSpecificTerms, source = FirstHamiltonian; source < FirstHamiltonian + SizeOfHamiltonians;
         ++target, ++source)
    {
      wwght = 0.5;
      scalars[target](lPtr[source], wwght);
      scalars[target](ePtr[source], wwght);
    }
    for (int target = RMCSpecificTerms + SizeOfHamiltonians, source = FirstHamiltonian;
         source < FirstHamiltonian + SizeOfHamiltonians; ++target, ++source)
    {
      wwght = 1;
      scalars[target](cPtr[source], wwght);
    }
    //     scalars[target](lPtr[source],wwght);
    //    int stride(0);
    //    int bds(last-first);
    //    if(bds%2>0)//odd
    //    {
    //      int odd=(bds+1)/2;
    //      stride=odd/NObs;
    //    }
    //   else
    //   {
    //     int odd=bds/2;
    //     stride=odd/NObs;
    //   }
    //
    //   int indx(4+SizeOfHamiltonians);
    //   for(int j=0; j < NObs; j++)
    //  {
    //    tail+= -W.direction*stride;
    //    head+=  W.direction*stride;
    //   if(tail>=last)
    //     tail-=last-first;
    //   else if(tail<first)
    //     tail+=last-first;
    //   if(head>=last)
    //     head-=last-first;
    //   else if(head<first)
    //    head+=last-first;
    //     const RealType* lPtr = tail.getPropertyBase();
    // const RealType* ePtr = head.getPropertyBase();
    // for(int target=0, source=FirstHamiltonian; target<SizeOfHamiltonians; ++target, ++source, indx++)
    //   {
    //    scalars[indx](lPtr[source]);
    // scalars[indx](ePtr[source]);
    //   }
    //     }
    //   int maxage(0);
    //     while(first!=last)
    //   {
    //     maxage= std::max(maxage,(*first)->Age);
    //      first++;
    //   }
    //  scalars[3](maxage);
    //       for(; first != last; ++first) std::accumulate(**first,wgt);*/
  }

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 42 of file RMCLocalEnergyEstimator.cpp.

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

{
  FirstIndex = record.size();
  record.add("LocalEnergy");
  record.add("LocalEnergy_sq");
  record.add("LocalEnergy_p");
  record.add("LocalEnergy_sq_p");
  record.add("LocalEnergy_sq_cross");
  record.add("LocalPotential");
  record.add("LocalPotential_pure");

  record.add("OldestBead");
  //for(int j=0; j <= NObs; j++)
  for (int i = 0; i < SizeOfHamiltonians; i++)
  {
    std::ostringstream ss;
    ss << refH.getObservableName(i) << "_m";
    record.add(ss.str());
  }
  for (int i = 0; i < SizeOfHamiltonians; i++)
  {
    std::ostringstream ss;
    ss << refH.getObservableName(i) << "_p";
    // app_log()<<"Registering observable "<<ss.str()<< std::endl;
    record.add(ss.str());
  }
  LastIndex = record.size();
  clear();
}

clone()

RMCLocalEnergyEstimator * clone ( )

overridevirtual

clone the object

Implements ScalarEstimatorBase.

Definition at line 37 of file RMCLocalEnergyEstimator.cpp.

References RMCLocalEnergyEstimator::RMCLocalEnergyEstimator().

{ return new RMCLocalEnergyEstimator(*this); }

getName()

std::string getName ( ) const

inlineoverridevirtual

Implements ScalarEstimatorBase.

Definition at line 150 of file RMCLocalEnergyEstimator.h.

{ return "RMCLocalEnergyEstimator"; }

getSubTypeStr()

const std::string& getSubTypeStr ( ) const

inlineoverridevirtual

String representation of the derived type of the ScalarEstimator.

Implements ScalarEstimatorBase.

Definition at line 155 of file RMCLocalEnergyEstimator.h.

References RMCLocalEnergyInput::get_type(), and RMCLocalEnergyEstimator::input_.

{ return input_.get_type(); }

isMainEstimator()

bool isMainEstimator ( ) const

inlineoverridevirtual

RMCLocalEnergyEstimator is the main estimator type for RMC driver.

Reimplemented from ScalarEstimatorBase.

Definition at line 157 of file RMCLocalEnergyEstimator.h.

{ return true; }

registerObservables()

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

inlineoverridevirtual

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 153 of file RMCLocalEnergyEstimator.h.

{}

resizeBasedOnHamiltonian()

void resizeBasedOnHamiltonian ( const QMCHamiltonian &  ham )

private

Definition at line 29 of file RMCLocalEnergyEstimator.cpp.

References RMCLocalEnergyEstimator::FirstHamiltonian, qmcplusplus::ham, RMCLocalEnergyEstimator::RMCSpecificTerms, ScalarEstimatorBase::scalars, ScalarEstimatorBase::scalars_saved, RMCLocalEnergyEstimator::SizeOfHamiltonians, QMCHamiltonian::sizeOfObservables(), and QMCHamiltonian::startIndex().

Referenced by RMCLocalEnergyEstimator::RMCLocalEnergyEstimator().

{
  SizeOfHamiltonians = ham.sizeOfObservables();
  FirstHamiltonian   = ham.startIndex();
  scalars.resize(2 * SizeOfHamiltonians + RMCSpecificTerms);
  scalars_saved.resize(2 * SizeOfHamiltonians + RMCSpecificTerms);
}

Member Data Documentation

FirstHamiltonian

int FirstHamiltonian

private

Definition at line 31 of file RMCLocalEnergyEstimator.h.

Referenced by RMCLocalEnergyEstimator::accumulate(), and RMCLocalEnergyEstimator::resizeBasedOnHamiltonian().

input_

const RMCLocalEnergyInput input_

private

Definition at line 38 of file RMCLocalEnergyEstimator.h.

Referenced by RMCLocalEnergyEstimator::getSubTypeStr().

NObs

int NObs

private

Definition at line 34 of file RMCLocalEnergyEstimator.h.

refH

const QMCHamiltonian& refH

private

Definition at line 33 of file RMCLocalEnergyEstimator.h.

Referenced by RMCLocalEnergyEstimator::add2Record().

RMCSpecificTerms

int RMCSpecificTerms = 8

private

Definition at line 35 of file RMCLocalEnergyEstimator.h.

Referenced by RMCLocalEnergyEstimator::accumulate(), and RMCLocalEnergyEstimator::resizeBasedOnHamiltonian().

SizeOfHamiltonians

int SizeOfHamiltonians

private

Definition at line 32 of file RMCLocalEnergyEstimator.h.

Referenced by RMCLocalEnergyEstimator::accumulate(), RMCLocalEnergyEstimator::add2Record(), and RMCLocalEnergyEstimator::resizeBasedOnHamiltonian().

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

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