Inheritance diagram for PerParticleHamiltonianLogger:

Collaboration diagram for PerParticleHamiltonianLogger:

Public Types
using	Real = QMCTraits::RealType

using	CrowdLogValues = std::unordered_map< std::string, std::vector< Vector< Real > >>

Public Types inherited from OperatorEstBase
using	QMCT = QMCTraits

using	FullPrecRealType = QMCT::FullPrecRealType

using	MCPWalker = Walker< QMCTraits, PtclOnLatticeTraits >

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

Public Member Functions
	PerParticleHamiltonianLogger (PerParticleHamiltonianLoggerInput &&input, int rank)

	PerParticleHamiltonianLogger (const PerParticleHamiltonianLogger &other, DataLocality data_locality)

void	accumulate (const RefVector< MCPWalker > &walkers, const RefVector< ParticleSet > &psets, const RefVector< TrialWaveFunction > &wfns, const RefVector< QMCHamiltonian > &hams, RandomBase< FullPrecRealType > &rng) override
	Accumulate whatever it is you are accumulating with respect to walkers. More...

UPtr< OperatorEstBase >	spawnCrowdClone () const override

void	startBlock (int steps) override

void	registerListeners (QMCHamiltonian &ham_leader) override
	Register 0-many listeners with a leading QMCHamiltonian instance i.e. More...

ListenerVector< Real >::ReportingFunction	getLogger ()
	return lambda function to register as listener the purpose of this function is to factor out the production of the lambda for unit testing More...

void	collect (const RefVector< OperatorEstBase > &type_erased_operator_estimators) override
	Reduce estimator result data from crowds to rank. More...

void	write (CrowdLogValues &values, const std::vector< long > &walkers_ids)

int	get_block ()

Public Member Functions inherited from OperatorEstBase
	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	normalize (QMCT::RealType invToWgt)

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

virtual void	registerOperatorEstimator (hdf_archive &file)

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

bool	isListenerRequired ()

DataLocality	get_data_locality () const

Private Attributes
bool	crowd_clone = false

PerParticleHamiltonianLogger *const	rank_estimator_

PerParticleHamiltonianLoggerInput	input_

int	rank_

CrowdLogValues	values_

std::vector< long >	walker_ids_

const std::string	name_ {"PerParticleHamiltonianLogger"}

std::fstream	rank_fstream_

std::mutex	write_lock

int	block_ = 0

Additional Inherited Members
Protected Attributes inherited from OperatorEstBase
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

Definition at line 28 of file PerParticleHamiltonianLogger.h.

Member Typedef Documentation

◆ CrowdLogValues

using CrowdLogValues = std::unordered_map<std::string, std::vector<Vector<Real> >>

Definition at line 32 of file PerParticleHamiltonianLogger.h.

◆ Real

using Real = QMCTraits::RealType

Definition at line 31 of file PerParticleHamiltonianLogger.h.

Constructor & Destructor Documentation

◆ PerParticleHamiltonianLogger() [1/2]

PerParticleHamiltonianLogger	(	PerParticleHamiltonianLoggerInput &&	input,
		int	rank
	)

Definition at line 19 of file PerParticleHamiltonianLogger.cpp.

References qmcplusplus::crowd, PerParticleHamiltonianLoggerInput::get_name(), PerParticleHamiltonianLogger::input_, OperatorEstBase::my_name_, qmcplusplus::rank, PerParticleHamiltonianLogger::rank_, PerParticleHamiltonianLogger::rank_fstream_, and OperatorEstBase::requires_listener_.

     : OperatorEstBase(DataLocality::crowd), rank_estimator_(nullptr), input_(input), rank_(rank)
 {
   requires_listener_ = true;
   my_name_           = "PerParticleHamiltonianLogger";
 
   std::string filename("rank_" + std::to_string(rank_) + "_" + input_.get_name() + ".dat");
   rank_fstream_.open(filename, std::ios::out);
 }

◆ PerParticleHamiltonianLogger() [2/2]

PerParticleHamiltonianLogger	(	const PerParticleHamiltonianLogger &	other,
		DataLocality	data_locality
	)

Definition at line 29 of file PerParticleHamiltonianLogger.cpp.

References OperatorEstBase::data_locality_, OperatorEstBase::my_name_, PerParticleHamiltonianLogger::name_, and OperatorEstBase::requires_listener_.

     : OperatorEstBase(dl), rank_estimator_(const_cast<PerParticleHamiltonianLogger*>(&pphl)), input_(pphl.input_)
 {
   requires_listener_ = true;
   my_name_           = pphl.name_;
   data_locality_     = dl;
 }

Member Function Documentation

◆ accumulate()

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

overridevirtual

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

Implements OperatorEstBase.

Definition at line 59 of file PerParticleHamiltonianLogger.cpp.

References PerParticleHamiltonianLogger::rank_estimator_, PerParticleHamiltonianLogger::values_, qmcplusplus::walker, PerParticleHamiltonianLogger::walker_ids_, qmcplusplus::hdf::walkers, and PerParticleHamiltonianLogger::write().

 {
   // The hamiltonian doesn't know the walker ID only its index in the walker elements of the crowd
   // build mapping from that index to global walker id.
   // This could change every call for DMC.
   walker_ids_.clear();
   for (MCPWalker& walker : walkers)
     walker_ids_.push_back(walker.getWalkerID());
   rank_estimator_->write(values_, walker_ids_);
 
   // \todo some per crowd reduction.
   //       clear log values
 }

◆ collect()

void collect ( const RefVector< OperatorEstBase > & oebs )

overridevirtual

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 from OperatorEstBase.

Definition at line 98 of file PerParticleHamiltonianLogger.cpp.

Referenced by qmcplusplus::TEST_CASE().

 {
   int crowd_count = 0;
 }

◆ get_block()

int get_block ( )

inline

Definition at line 58 of file PerParticleHamiltonianLogger.h.

References PerParticleHamiltonianLogger::block_.

Referenced by qmcplusplus::TEST_CASE().

58 { return block_; }

qmcplusplus::PerParticleHamiltonianLogger::block_

int block_

Definition: PerParticleHamiltonianLogger.h:69

◆ getLogger()

ListenerVector< QMCTraits::RealType >::ReportingFunction getLogger ( )

return lambda function to register as listener the purpose of this function is to factor out the production of the lambda for unit testing

Parameters

[out] values

Definition at line 88 of file PerParticleHamiltonianLogger.cpp.

References PerParticleHamiltonianLogger::values_.

Referenced by PerParticleHamiltonianLogger::registerListeners().

 {
   auto& local_values = values_;
   return [&local_values](const int walker_index, const std::string& name, const Vector<Real>& inputV) {
     if (walker_index >= local_values[name].size())
       local_values[name].resize(walker_index + 1);
     local_values[name][walker_index] = inputV;
   };
 }

◆ registerListeners()

void registerListeners ( QMCHamiltonian & ham_leader )

overridevirtual

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 from OperatorEstBase.

Definition at line 103 of file PerParticleHamiltonianLogger.cpp.

References PerParticleHamiltonianLogger::getLogger(), QMCHamiltonian::mw_registerLocalEnergyListener(), and PerParticleHamiltonianLogger::name_.

 {
   ListenerVector<Real> listener(name_, getLogger());
   QMCHamiltonian::mw_registerLocalEnergyListener(ham_leader, listener);
 }

◆ spawnCrowdClone()

std::unique_ptr< OperatorEstBase > spawnCrowdClone ( ) const

overridevirtual

Implements OperatorEstBase.

Definition at line 78 of file PerParticleHamiltonianLogger.cpp.

References OperatorEstBase::data_, and OperatorEstBase::data_locality_.

Referenced by qmcplusplus::TEST_CASE().

 {
   std::size_t data_size    = data_.size();
   auto spawn_data_locality = data_locality_;
 
   auto spawn = std::make_unique<PerParticleHamiltonianLogger>(*this, spawn_data_locality);
   spawn->get_data().resize(data_size, 0.0);
   return spawn;
 }

◆ startBlock()

void startBlock ( int steps )

overridevirtual

Implements OperatorEstBase.

Definition at line 109 of file PerParticleHamiltonianLogger.cpp.

References PerParticleHamiltonianLogger::block_, and PerParticleHamiltonianLogger::rank_fstream_.

Referenced by qmcplusplus::TEST_CASE().

 {
   ++block_;
   rank_fstream_ << "starting block:  " << block_ << " steps: " << steps << "\n";
 }

◆ write()

void write	(	CrowdLogValues &	values,
		const std::vector< long > &	walkers_ids
	)

Definition at line 37 of file PerParticleHamiltonianLogger.cpp.

References PerParticleHamiltonianLoggerInput::get_to_stdout(), PerParticleHamiltonianLogger::input_, PerParticleHamiltonianLogger::rank_fstream_, and PerParticleHamiltonianLogger::write_lock.

Referenced by PerParticleHamiltonianLogger::accumulate().

 {
   // fstream is not thread safe but it is buffered.  If the buffer isn't too small this
   // should mostly return quickly and the contention for the lock should be manageable.
   const std::lock_guard<std::mutex> lock(write_lock);
   for (auto& [component, values] : cl_values)
   {
     rank_fstream_ << "operator: " << component << '\n'; // " crowd: " << crowd_id <<
     for (int iw = 0; iw < values.size(); ++iw)
       rank_fstream_ << " walker:" << walker_ids[iw] << " " << NativePrint(values[iw]) << '\n';
   }
   if (input_.get_to_stdout())
   {
     for (auto& [component, values] : cl_values)
     {
       std::cout << component << '\n';
       for (int iw = 0; iw < values.size(); ++iw)
         std::cout << " walker: " << walker_ids[iw] << "  " << NativePrint(values[iw]) << '\n';
     }
   }
 }

Member Data Documentation

◆ block_

int block_ = 0

private

Definition at line 69 of file PerParticleHamiltonianLogger.h.

Referenced by PerParticleHamiltonianLogger::get_block(), and PerParticleHamiltonianLogger::startBlock().

◆ crowd_clone

bool crowd_clone = false

private

Definition at line 60 of file PerParticleHamiltonianLogger.h.

◆ input_

PerParticleHamiltonianLoggerInput input_

private

Definition at line 62 of file PerParticleHamiltonianLogger.h.

Referenced by PerParticleHamiltonianLogger::PerParticleHamiltonianLogger(), and PerParticleHamiltonianLogger::write().

◆ name_

const std::string name_ {"PerParticleHamiltonianLogger"}

private

Definition at line 66 of file PerParticleHamiltonianLogger.h.

Referenced by PerParticleHamiltonianLogger::PerParticleHamiltonianLogger(), and PerParticleHamiltonianLogger::registerListeners().

◆ rank_

int rank_

private

Definition at line 63 of file PerParticleHamiltonianLogger.h.

Referenced by PerParticleHamiltonianLogger::PerParticleHamiltonianLogger().

◆ rank_estimator_

PerParticleHamiltonianLogger* const rank_estimator_

private

Definition at line 61 of file PerParticleHamiltonianLogger.h.

Referenced by PerParticleHamiltonianLogger::accumulate().

◆ rank_fstream_

std::fstream rank_fstream_

private

Definition at line 67 of file PerParticleHamiltonianLogger.h.

Referenced by PerParticleHamiltonianLogger::PerParticleHamiltonianLogger(), PerParticleHamiltonianLogger::startBlock(), and PerParticleHamiltonianLogger::write().

◆ values_

CrowdLogValues values_

private

Definition at line 64 of file PerParticleHamiltonianLogger.h.

Referenced by PerParticleHamiltonianLogger::accumulate(), and PerParticleHamiltonianLogger::getLogger().

◆ walker_ids_

std::vector<long> walker_ids_

private

Definition at line 65 of file PerParticleHamiltonianLogger.h.

Referenced by PerParticleHamiltonianLogger::accumulate().

◆ write_lock

std::mutex write_lock

private

Definition at line 68 of file PerParticleHamiltonianLogger.h.

Referenced by PerParticleHamiltonianLogger::write().

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

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

Public Types

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ CrowdLogValues

◆ Real

Constructor & Destructor Documentation

◆ PerParticleHamiltonianLogger() [1/2]

◆ PerParticleHamiltonianLogger() [2/2]

Member Function Documentation

◆ accumulate()

◆ collect()

◆ get_block()

◆ getLogger()

◆ registerListeners()

◆ spawnCrowdClone()

◆ startBlock()

◆ write()

Member Data Documentation

◆ block_

◆ crowd_clone

◆ input_

◆ name_

◆ rank_

◆ rank_estimator_

◆ rank_fstream_

◆ values_

◆ walker_ids_

◆ write_lock