OperatorEstBase Class Reference

An abstract class for gridded estimators. More...

Inheritance diagram for OperatorEstBase:

Collaboration diagram for OperatorEstBase:

Public Types
using	QMCT = QMCTraits
using	FullPrecRealType = QMCT::FullPrecRealType
using	MCPWalker = Walker< QMCTraits, PtclOnLatticeTraits >
using	Data = std::vector< QMCT::RealType >

Public Member Functions
	OperatorEstBase (DataLocality dl)
	constructor More...
	OperatorEstBase (const OperatorEstBase &oth)
	Shallow copy constructor! This alows us to keep the default copy constructors for derived classes which is quite useful to the spawnCrowdClone design. More...
virtual	~OperatorEstBase ()=default
	virtual destructor More...
virtual void	accumulate (const RefVector< MCPWalker > &walkers, const RefVector< ParticleSet > &psets, const RefVector< TrialWaveFunction > &wfns, const RefVector< QMCHamiltonian > &hams, RandomBase< FullPrecRealType > &rng)=0
	Accumulate whatever it is you are accumulating with respect to walkers. More...
virtual void	collect (const RefVector< OperatorEstBase > &oebs)
	Reduce estimator result data from crowds to rank. More...
virtual void	normalize (QMCT::RealType invToWgt)
virtual void	startBlock (int steps)=0
std::vector< QMCT::RealType > &	get_data ()
virtual void	registerOperatorEstimator (hdf_archive &file)
virtual std::unique_ptr< OperatorEstBase >	spawnCrowdClone () const =0
void	write (hdf_archive &file)
	Write to previously registered observable_helper hdf5 wrapper. More...
void	zero ()
	zero data appropriately for the DataLocality More...
QMCT::FullPrecRealType	get_walkers_weight () const
	Return the total walker weight for this block. More...
const std::string &	get_my_name () const
virtual void	registerListeners (QMCHamiltonian &ham_leader)
	Register 0-many listeners with a leading QMCHamiltonian instance i.e. More...
bool	isListenerRequired ()
DataLocality	get_data_locality () const

Protected Attributes
DataLocality	data_locality_
	locality for accumulation of estimator data. More...
std::string	my_name_
	name of this object – only used for debugging and h5 output More...
QMCT::FullPrecRealType	walkers_weight_
std::vector< ObservableHelper >	h5desc_
Data	data_
bool	requires_listener_ = false

Detailed Description

An abstract class for gridded estimators.

Definition at line 39 of file OperatorEstBase.h.

Member Typedef Documentation

Data

using Data = std::vector<QMCT::RealType>

Definition at line 46 of file OperatorEstBase.h.

FullPrecRealType

using FullPrecRealType = QMCT::FullPrecRealType

Definition at line 43 of file OperatorEstBase.h.

MCPWalker

using MCPWalker = Walker<QMCTraits, PtclOnLatticeTraits>

Definition at line 44 of file OperatorEstBase.h.

QMCT

using QMCT = QMCTraits

Definition at line 42 of file OperatorEstBase.h.

Constructor & Destructor Documentation

OperatorEstBase() [1/2]

OperatorEstBase

(

DataLocality

dl

)

constructor

Definition at line 20 of file OperatorEstBase.cpp.

: data_locality_(dl), walkers_weight_(0) {}

OperatorEstBase() [2/2]

OperatorEstBase

(

const OperatorEstBase &

oth

)

Shallow copy constructor! This alows us to keep the default copy constructors for derived classes which is quite useful to the spawnCrowdClone design.

Data is likely to be quite large and since the OperatorEstBase design is that the children reduce to the parent it is infact undesirable for them to copy the data the parent has. Initialization of Data (i.e. call to resize) if any is the responsibility of the derived class.

Definition at line 22 of file OperatorEstBase.cpp.

    : data_locality_(oth.data_locality_), my_name_(oth.my_name_), walkers_weight_(0)
{}

~OperatorEstBase()

virtual ~OperatorEstBase ( )

virtualdefault

virtual destructor

Member Function Documentation

accumulate()

virtual void accumulate ( const RefVector< MCPWalker > &  walkers, const RefVector< ParticleSet > &  psets, const RefVector< TrialWaveFunction > &  wfns, const RefVector< QMCHamiltonian > &  hams, RandomBase< FullPrecRealType > &  rng  )

pure virtual

Accumulate whatever it is you are accumulating with respect to walkers.

This method is assumed to be called from the crowd context It provides parallelism with respect to computational effort of the estimator without causing a global sync. Depending on data locality the accumlation of the result may be different from the single thread write directly into the OperatorEstimator data.

Parameters

[in]	walkers
[in,out]	pset_target	crowd scope target pset (should be returned to starting state after call)
[in]	psets	per walker psets
[in]	wnfs	per walker TrialWaveFunction
[in,out]	rng	crowd scope RandomGenerator

Implemented in MomentumDistribution, SpinDensityNew, SelfHealingOverlap, PerParticleHamiltonianLogger, and FakeOperatorEstimator.

collect()

void collect ( const RefVector< OperatorEstBase > &  oebs )

virtual

Reduce estimator result data from crowds to rank.

This is assumed to be called from only from one thread per crowds->rank reduction. Implied is this is during a global sync or there is a guarantee that the crowd operator estimators accumulation data is not being written to.

There could be concurrent operations inside the scope of the collect call.

Reimplemented in MomentumDistribution, SpinDensityNew, SelfHealingOverlap, MagnetizationDensity, and PerParticleHamiltonianLogger.

Definition at line 26 of file OperatorEstBase.cpp.

References OperatorEstBase::data_, and OperatorEstBase::walkers_weight_.

Referenced by MagnetizationDensity::collect(), SelfHealingOverlap::collect(), SpinDensityNew::collect(), and MomentumDistribution::collect().

{
  for (OperatorEstBase& crowd_oeb : type_erased_operator_estimators)
  {
    std::transform(data_.begin(), data_.end(), crowd_oeb.get_data().begin(), data_.begin(), std::plus<>{});
    walkers_weight_ += crowd_oeb.walkers_weight_;
    crowd_oeb.zero();
  }
}

get_data()

std::vector<QMCT::RealType>& get_data ( )

inline

Definition at line 94 of file OperatorEstBase.h.

References OperatorEstBase::data_.

Referenced by SpinDensityNew::collect(), EstimatorManagerNewTest::fakeSomeOperatorEstimatorSamples(), and qmcplusplus::TEST_CASE().

{ return data_; }

get_data_locality()

DataLocality get_data_locality ( ) const

inline

Definition at line 134 of file OperatorEstBase.h.

References OperatorEstBase::data_locality_.

Referenced by MomentumDistributionTests::testCopyConstructor().

{ return data_locality_; }

get_my_name()

const std::string& get_my_name ( ) const

inline

Definition at line 121 of file OperatorEstBase.h.

References OperatorEstBase::my_name_.

{ return my_name_; }

get_walkers_weight()

QMCT::FullPrecRealType get_walkers_weight ( ) const

inline

Return the total walker weight for this block.

Definition at line 119 of file OperatorEstBase.h.

References OperatorEstBase::walkers_weight_.

{ return walkers_weight_; }

isListenerRequired()

bool isListenerRequired ( )

inline

Definition at line 132 of file OperatorEstBase.h.

References OperatorEstBase::requires_listener_.

{ return requires_listener_; }

normalize()

void normalize ( QMCT::RealType  invToWgt )

virtual

Definition at line 36 of file OperatorEstBase.cpp.

References OperatorEstBase::data_.

{
  for (QMCT::RealType& elem : data_)
    elem *= invTotWgt;
}

registerListeners()

virtual void registerListeners ( QMCHamiltonian &  ham_leader )

inlinevirtual

Register 0-many listeners with a leading QMCHamiltonian instance i.e.

a QMCHamiltonian that has acquired the crowd scope QMCHamiltonianMultiWalkerResource. This must be called for each crowd scope estimator that listens to register listeners into the crowd scope QMCHamiltonianMultiWalkerResource.

Many estimators don't need per particle values so the default implementation is no op.

Reimplemented in PerParticleHamiltonianLogger.

Definition at line 130 of file OperatorEstBase.h.

{};

registerOperatorEstimator()

virtual void registerOperatorEstimator ( hdf_archive &  file )

inlinevirtual

Reimplemented in OneBodyDensityMatrices, MomentumDistribution, SpinDensityNew, SelfHealingOverlap, MagnetizationDensity, and FakeOperatorEstimator.

Definition at line 102 of file OperatorEstBase.h.

{}

spawnCrowdClone()

virtual std::unique_ptr<OperatorEstBase> spawnCrowdClone ( ) const

pure virtual

Implemented in OneBodyDensityMatrices, MomentumDistribution, SpinDensityNew, MagnetizationDensity, SelfHealingOverlap, PerParticleHamiltonianLogger, and FakeOperatorEstimator.

startBlock()

virtual void startBlock ( int  steps )

pure virtual

Implemented in OneBodyDensityMatrices, MomentumDistribution, SpinDensityNew, MagnetizationDensity, SelfHealingOverlap, PerParticleHamiltonianLogger, and FakeOperatorEstimator.

write()

void write

(

hdf_archive &

file

)

Write to previously registered observable_helper hdf5 wrapper.

if you haven't registered Operator Estimator this will do nothing.

Definition at line 42 of file OperatorEstBase.cpp.

References qmcplusplus::syclBLAS::copy_n(), OperatorEstBase::data_, OperatorEstBase::h5desc_, and hdf_archive::pop().

Referenced by OneBodyDensityMatricesTests< T >::testRegisterAndWrite().

{
  if (h5desc_.empty())
    return;
    // We have to do this to deal with the legacy design that Observables using
    // collectables in mixed precision were accumulated in float but always written
    // to hdf5 in double.
#ifdef MIXED_PRECISION
  std::vector<QMCT::FullPrecRealType> expanded_data(data_.size(), 0.0);
  std::copy_n(data_.begin(), data_.size(), expanded_data.begin());
  assert(!data_.empty());
  // auto total = std::accumulate(data_->begin(), data_->end(), 0.0);
  // std::cout << "data size: " << data_->size() << " : " << total << '\n';
  for (auto& h5d : h5desc_)
    h5d.write(expanded_data.data(), file);
#else
  for (auto& h5d : h5desc_)
    h5d.write(data_.data(), file);
#endif
  file.pop();
}

zero()

void zero

(

)

zero data appropriately for the DataLocality

Definition at line 64 of file OperatorEstBase.cpp.

References qmcplusplus::crowd, OperatorEstBase::data_, OperatorEstBase::data_locality_, qmcplusplus::rank, and OperatorEstBase::walkers_weight_.

{
  if (data_locality_ == DataLocality::rank || data_locality_ == DataLocality::crowd)
    std::fill(data_.begin(), data_.end(), 0.0);
  else
    data_.clear();
  walkers_weight_ = 0;
}

Member Data Documentation

data_

Data data_

protected

Definition at line 158 of file OperatorEstBase.h.

Referenced by MagnetizationDensity::accumulate(), SelfHealingOverlap::accumulate(), MomentumDistribution::accumulate(), SpinDensityNew::accumulateToData(), OperatorEstBase::collect(), SpinDensityNew::collect(), OneBodyDensityMatricesTests< T >::dumpData(), OneBodyDensityMatrices::evaluateMatrix(), FakeOperatorEstimator::FakeOperatorEstimator(), OperatorEstBase::get_data(), MagnetizationDensity::MagnetizationDensity(), MomentumDistribution::MomentumDistribution(), OperatorEstBase::normalize(), OneBodyDensityMatrices::OneBodyDensityMatrices(), OEBAccessor::operator[](), SelfHealingOverlap::registerOperatorEstimator(), SelfHealingOverlap::SelfHealingOverlap(), PerParticleHamiltonianLogger::spawnCrowdClone(), SelfHealingOverlap::spawnCrowdClone(), MagnetizationDensity::spawnCrowdClone(), SpinDensityNew::spawnCrowdClone(), MomentumDistribution::spawnCrowdClone(), OneBodyDensityMatrices::spawnCrowdClone(), SpinDensityNew::SpinDensityNew(), SpinDensityNew::startBlock(), OneBodyDensityMatricesTests< T >::testAccumulate(), SpinDensityNewTests::testCopyConstructor(), MomentumDistributionTests::testCopyConstructor(), OneBodyDensityMatricesTests< T >::testCopyConstructor(), MagnetizationDensityTests::testData(), OneBodyDensityMatricesTests< T >::testEvaluateMatrix(), OneBodyDensityMatricesTests< T >::testRegisterAndWrite(), OperatorEstBase::write(), and OperatorEstBase::zero().

data_locality_

DataLocality data_locality_

protected

locality for accumulation of estimator data.

This designates the memory scheme used for the estimator The default is: DataLocality::Crowd, each crowd and the rank level estimator have a full representation of the data Memory Savings Schemes: One: DataLocality::Rank, This estimator has the full representation of the data but its crowd spawn will have One per crowd: DataLocality::Queue This estimator accumulates queue of values to collect to the Rank estimator data DataLocality::? Another way to reduce memory use on thread/crowd local estimators.

Definition at line 148 of file OperatorEstBase.h.

Referenced by SpinDensityNew::accumulateToData(), MagnetizationDensity::collect(), SelfHealingOverlap::collect(), SpinDensityNew::collect(), MomentumDistribution::collect(), FakeOperatorEstimator::FakeOperatorEstimator(), OperatorEstBase::get_data_locality(), MagnetizationDensity::MagnetizationDensity(), MomentumDistribution::MomentumDistribution(), OneBodyDensityMatrices::OneBodyDensityMatrices(), PerParticleHamiltonianLogger::PerParticleHamiltonianLogger(), SelfHealingOverlap::SelfHealingOverlap(), PerParticleHamiltonianLogger::spawnCrowdClone(), SelfHealingOverlap::spawnCrowdClone(), MagnetizationDensity::spawnCrowdClone(), SpinDensityNew::spawnCrowdClone(), MomentumDistribution::spawnCrowdClone(), OneBodyDensityMatrices::spawnCrowdClone(), SpinDensityNew::SpinDensityNew(), SpinDensityNew::startBlock(), MagnetizationDensityTests::testCopyConstructor(), and OperatorEstBase::zero().

h5desc_

std::vector<ObservableHelper> h5desc_

protected

Definition at line 156 of file OperatorEstBase.h.

Referenced by MagnetizationDensity::registerOperatorEstimator(), SelfHealingOverlap::registerOperatorEstimator(), SpinDensityNew::registerOperatorEstimator(), MomentumDistribution::registerOperatorEstimator(), OneBodyDensityMatrices::registerOperatorEstimator(), and OperatorEstBase::write().

my_name_

std::string my_name_

protected

name of this object – only used for debugging and h5 output

Definition at line 151 of file OperatorEstBase.h.

Referenced by OperatorEstBase::get_my_name(), MagnetizationDensity::MagnetizationDensity(), MomentumDistribution::MomentumDistribution(), OneBodyDensityMatrices::OneBodyDensityMatrices(), PerParticleHamiltonianLogger::PerParticleHamiltonianLogger(), MagnetizationDensity::registerOperatorEstimator(), SpinDensityNew::registerOperatorEstimator(), OneBodyDensityMatrices::registerOperatorEstimator(), and SpinDensityNew::SpinDensityNew().

requires_listener_

bool requires_listener_ = false

protected

Definition at line 160 of file OperatorEstBase.h.

Referenced by OperatorEstBase::isListenerRequired(), and PerParticleHamiltonianLogger::PerParticleHamiltonianLogger().

walkers_weight_

QMCT::FullPrecRealType walkers_weight_

protected

Definition at line 153 of file OperatorEstBase.h.

Referenced by MagnetizationDensity::accumulate(), SelfHealingOverlap::accumulate(), SpinDensityNew::accumulate(), MomentumDistribution::accumulate(), OperatorEstBase::collect(), SpinDensityNew::collect(), OperatorEstBase::get_walkers_weight(), OneBodyDensityMatrices::implAccumulate(), FakeOperatorEstimator::set_walker_weights(), and OperatorEstBase::zero().

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