WalkerConfigurations Class Reference

A set of light weight walkers that are carried between driver sections and restart. More...

Inheritance diagram for WalkerConfigurations:

Collaboration diagram for WalkerConfigurations:

Public Types
using	Walker_t = Walker< QMCTraits, PtclOnLatticeTraits >
	walker type More...
using	FullPrecRealType = QMCTraits::FullPrecRealType
using	walker_list__t = std::vector< std::unique_ptr< Walker_t > >
	container type of Walkers More...
using	iterator = walker_list__t::iterator
	FIX: a type alias of iterator for an object should not be for just one of many objects it holds. More...
using	const_iterator = walker_list__t::const_iterator
	const_iterator of Walker container More...

Public Member Functions
	WalkerConfigurations ()
	~WalkerConfigurations ()
	default destructor More...
	WalkerConfigurations (const WalkerConfigurations &)=delete
WalkerConfigurations &	operator= (const WalkerConfigurations &)=delete
	WalkerConfigurations (WalkerConfigurations &&)=default
WalkerConfigurations &	operator= (WalkerConfigurations &&)=default
void	createWalkers (int numWalkers, size_t numPtcls)
	create numWalkers Walkers More...
void	createWalkers (iterator first, iterator last)
	create walkers More...
void	copyWalkers (iterator first, iterator last, iterator start)
	copy walkers More...
iterator	destroyWalkers (iterator first, iterator last)
	destroy Walkers from itstart to itend More...
void	destroyWalkers (int nw)
	destroy Walkers More...
void	resize (int numWalkers, size_t numPtcls)
	clean up the walker list and make a new list More...
size_t	getActiveWalkers () const
	return the number of active walkers More...
size_t	getGlobalNumWalkers () const
	return the total number of active walkers among a MPI group More...
void	setWalkerOffsets (const std::vector< int > &o)
	return the total number of active walkers among a MPI group More...
const std::vector< int > &	getWalkerOffsets () const
iterator	begin ()
	return the first iterator More...
iterator	end ()
	return the last iterator, [begin(), end()) More...
const_iterator	begin () const
	return the first const_iterator More...
const_iterator	end () const
	return the last const_iterator [begin(), end()) More...
void	clear ()
	clear the walker_list_ without destroying them More...
template<class INPUT_ITER >
void	insert (iterator it, INPUT_ITER first, INPUT_ITER last)
	insert elements More...
void	push_back (std::unique_ptr< Walker_t > awalker)
	add Walker_t* at the end More...
void	pop_back ()
	delete the last Walker_t* More...
Walker_t *	operator[] (int i)
const Walker_t *	operator[] (int i) const
void	reset ()
	reset the Walkers More...
void	putConfigurations (Walker_t::RealType *target, QMCTraits::FullPrecRealType *weights) const
	save the particle positions of all the walkers into target More...

Public Attributes
MCDataType< FullPrecRealType >	EnsembleProperty

Protected Attributes
walker_list__t	walker_list_
	a collection of walkers More...

Private Attributes
std::vector< int >	walker_offsets_
	starting index of the walkers in a processor group More...

Detailed Description

A set of light weight walkers that are carried between driver sections and restart.

Definition at line 56 of file WalkerConfigurations.h.

Member Typedef Documentation

const_iterator

using const_iterator = walker_list__t::const_iterator

const_iterator of Walker container

Definition at line 67 of file WalkerConfigurations.h.

FullPrecRealType

using FullPrecRealType = QMCTraits::FullPrecRealType

Definition at line 61 of file WalkerConfigurations.h.

iterator

using iterator = walker_list__t::iterator

FIX: a type alias of iterator for an object should not be for just one of many objects it holds.

Definition at line 65 of file WalkerConfigurations.h.

walker_list__t

using walker_list__t = std::vector<std::unique_ptr<Walker_t> >

container type of Walkers

Definition at line 63 of file WalkerConfigurations.h.

Walker_t

using Walker_t = Walker<QMCTraits, PtclOnLatticeTraits>

walker type

Definition at line 60 of file WalkerConfigurations.h.

Constructor & Destructor Documentation

WalkerConfigurations() [1/3]

WalkerConfigurations ( )

default

~WalkerConfigurations()

~WalkerConfigurations

(

)

default destructor

Definition at line 29 of file WalkerConfigurations.cpp.

References WalkerConfigurations::destroyWalkers(), and WalkerConfigurations::walker_list_.

{ destroyWalkers(walker_list_.begin(), walker_list_.end()); }

WalkerConfigurations() [2/3]

WalkerConfigurations ( const WalkerConfigurations &  )

delete

WalkerConfigurations() [3/3]

WalkerConfigurations ( WalkerConfigurations &&  )

default

Member Function Documentation

begin() [1/2]

iterator begin ( )

inline

return the first iterator

Definition at line 121 of file WalkerConfigurations.h.

References WalkerConfigurations::walker_list_.

Referenced by EstimatorManagerBase::accumulate(), QMCDriver::addWalkers(), WalkerReconfigurationMPI::branch(), WalkerControlBase::copyWalkers(), WaveFunctionTester::printEloc(), RMC::resetReptiles(), VMC::resetRun(), CSVMC::resetRun(), RMC::resetRun(), DMC::resetUpdateEngines(), VMC::run(), RMC::run(), CSVMC::run(), WaveFunctionTester::runBasicTest(), WaveFunctionTester::runCloneTest(), WaveFunctionTester::runDerivCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), WaveFunctionTester::runGradSourceTest(), WaveFunctionTester::runNodePlot(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioTest2(), WaveFunctionTester::runRatioV(), WaveFunctionTester::runZeroVarianceTest(), WalkerReconfigurationMPI::swapWalkers(), and qmcplusplus::TEST_CASE().

{ return walker_list_.begin(); }

begin() [2/2]

const_iterator begin ( ) const

inline

return the first const_iterator

Definition at line 126 of file WalkerConfigurations.h.

References WalkerConfigurations::walker_list_.

{ return walker_list_.begin(); }

clear()

void clear ( )

inline

clear the walker_list_ without destroying them

Provide std::vector::clear interface

Definition at line 136 of file WalkerConfigurations.h.

References WalkerConfigurations::walker_list_.

{ walker_list_.clear(); }

copyWalkers()

void copyWalkers	(	iterator	first,
		iterator	last,
		iterator	start
	)

copy walkers

Parameters

first	input walker iterator
last	input walker iterator
start	first target iterator

No memory allocation is allowed.

Definition at line 115 of file WalkerConfigurations.cpp.

{
  while (first != last)
  {
    (*it++)->makeCopy(**first++);
  }
}

createWalkers() [1/2]

void createWalkers	(	int	numWalkers,
		size_t	numPtcls
	)

create numWalkers Walkers

Append Walkers to walker_list_.

Definition at line 32 of file WalkerConfigurations.cpp.

References qmcplusplus::n, and WalkerConfigurations::walker_list_.

Referenced by MCWalkerConfiguration::createWalkers(), HDFWalkerInput_0_4::read_hdf5(), HDFWalkerInput_0_4::read_hdf5_scatter(), HDFWalkerInput_0_4::read_phdf5(), WalkerConfigurations::resize(), and qmcplusplus::TEST_CASE().

{
  if (walker_list_.empty())
  {
    while (n)
    {
      walker_list_.push_back(std::make_unique<Walker_t>(numPtcls));
      --n;
    }
  }
  else
  {
    if (walker_list_.size() >= n)
    {
      int iw = walker_list_.size(); //copy from the back
      for (int i = 0; i < n; ++i)
      {
        walker_list_.push_back(std::make_unique<Walker_t>(*walker_list_[--iw]));
      }
    }
    else
    {
      int nc  = n / walker_list_.size();
      int nw0 = walker_list_.size();
      for (int iw = 0; iw < nw0; ++iw)
      {
        for (int ic = 0; ic < nc; ++ic)
          walker_list_.push_back(std::make_unique<Walker_t>(*walker_list_[iw]));
      }
      n -= nc * nw0;
      while (n > 0)
      {
        walker_list_.push_back(std::make_unique<Walker_t>(*walker_list_[--nw0]));
        --n;
      }
    }
  }
}

createWalkers() [2/2]

void createWalkers	(	iterator	first,
		iterator	last
	)

create walkers

Parameters

first	walker iterator
last	walker iterator

Definition at line 93 of file WalkerConfigurations.cpp.

References WalkerConfigurations::destroyWalkers(), and WalkerConfigurations::walker_list_.

{
  destroyWalkers(walker_list_.begin(), walker_list_.end());
  while (first != last)
  {
    walker_list_.push_back(std::make_unique<Walker_t>(**first));
    ++first;
  }
}

destroyWalkers() [1/2]

WalkerConfigurations::iterator destroyWalkers	(	iterator	first,
		iterator	last
	)

destroy Walkers from itstart to itend

returns the next valid iterator

Parameters

first	starting iterator of the walkers
last	ending iterator of the walkers

Definition at line 88 of file WalkerConfigurations.cpp.

References WalkerConfigurations::walker_list_.

Referenced by QMCDriver::addWalkers(), WalkerConfigurations::createWalkers(), QMCFixedSampleLinearOptimize::finish(), and WalkerConfigurations::~WalkerConfigurations().

{
  return walker_list_.erase(first, last);
}

destroyWalkers() [2/2]

void destroyWalkers

(

int

nw

)

destroy Walkers

Parameters

nw	number of walkers to be destroyed

Definition at line 103 of file WalkerConfigurations.cpp.

References qmcplusplus::app_warning(), and WalkerConfigurations::walker_list_.

{
  if (nw > walker_list_.size())
  {
    app_warning() << "  Cannot remove walkers. Current Walkers = " << walker_list_.size() << std::endl;
    return;
  }
  nw     = walker_list_.size() - nw;
  int iw = nw;
  walker_list_.erase(walker_list_.begin() + nw, walker_list_.end());
}

end() [1/2]

iterator end ( )

inline

return the last iterator, [begin(), end())

Definition at line 123 of file WalkerConfigurations.h.

References WalkerConfigurations::walker_list_.

Referenced by EstimatorManagerBase::accumulate(), QMCDriver::addWalkers(), WalkerReconfigurationMPI::branch(), RMC::resetRun(), WaveFunctionTester::runBasicTest(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioTest2(), WaveFunctionTester::runRatioV(), WalkerReconfigurationMPI::swapWalkers(), and qmcplusplus::TEST_CASE().

{ return walker_list_.end(); }

end() [2/2]

const_iterator end ( ) const

inline

return the last const_iterator [begin(), end())

Definition at line 129 of file WalkerConfigurations.h.

References WalkerConfigurations::walker_list_.

{ return walker_list_.end(); }

getActiveWalkers()

size_t getActiveWalkers ( ) const

inline

return the number of active walkers

Definition at line 112 of file WalkerConfigurations.h.

References WalkerConfigurations::walker_list_.

Referenced by EstimatorManagerBase::accumulate(), QMCDriver::addWalkers(), WalkerControlBase::copyWalkers(), MCWalkerConfiguration::createWalkers(), MCPopulation::createWalkers(), MCWalkerConfiguration::dumpEnsemble(), QMCDriver::finalize(), QMCFixedSampleLinearOptimize::finish(), WalkerReconfiguration::getIndexPermutation(), VMCBatched::process(), DMCBatched::process(), QMCFixedSampleLinearOptimize::processOptXML(), QMCFixedSampleLinearOptimizeBatched::processOptXML(), VMC::put(), CSVMC::put(), QMCDriver::putQMCInfo(), QMCDriver::putWalkers(), QMCDriverNew::putWalkers(), QMCDriver::QMCDriver(), HDFWalkerInput_0_4::read_hdf5(), HDFWalkerInput_0_4::read_hdf5_scatter(), HDFWalkerInput_0_4::read_phdf5(), RMC::resetReptiles(), VMC::resetRun(), CSVMC::resetRun(), DMC::resetUpdateEngines(), MCWalkerConfiguration::resize(), DMC::run(), QMCDriver::setWalkerOffsets(), QMCDriverNew::setWalkerOffsets(), WalkerReconfigurationMPI::swapWalkers(), qmcplusplus::TEST_CASE(), and HDFWalkerOutput::write_configuration().

{ return walker_list_.size(); }

getGlobalNumWalkers()

size_t getGlobalNumWalkers ( ) const

inline

return the total number of active walkers among a MPI group

Definition at line 114 of file WalkerConfigurations.h.

References WalkerConfigurations::walker_offsets_.

Referenced by EstimatorManagerBase::accumulate(), QMCDriverNew::finalize(), and QMCDriver::process().

{ return walker_offsets_.empty() ? 0 : walker_offsets_.back(); }

getWalkerOffsets()

const std::vector<int>& getWalkerOffsets ( ) const

inline

Definition at line 118 of file WalkerConfigurations.h.

References WalkerConfigurations::walker_offsets_.

Referenced by MCWalkerConfiguration::MCWalkerConfiguration(), and HDFWalkerOutput::write_configuration().

{ return walker_offsets_; }

insert()

void insert ( iterator  it, INPUT_ITER  first, INPUT_ITER  last  )

inline

insert elements

Parameters

it	locator where the inserting begins
first	starting iterator
last	ending iterator

Provide std::vector::insert interface

Definition at line 146 of file WalkerConfigurations.h.

References WalkerConfigurations::walker_list_.

Referenced by WalkerControlBase::copyWalkers().

  {
    walker_list_.insert(it, first, last);
  }

operator=() [1/2]

WalkerConfigurations& operator= ( const WalkerConfigurations &  )

delete

operator=() [2/2]

WalkerConfigurations& operator= ( WalkerConfigurations &&  )

default

operator[]() [1/2]

Walker_t* operator[] ( int  i )

inline

Definition at line 164 of file WalkerConfigurations.h.

References WalkerConfigurations::walker_list_.

{ return walker_list_[i].get(); }

operator[]() [2/2]

const Walker_t* operator[] ( int  i ) const

inline

Definition at line 166 of file WalkerConfigurations.h.

References WalkerConfigurations::walker_list_.

{ return walker_list_[i].get(); }

pop_back()

void pop_back ( )

inline

delete the last Walker_t*

Provide std::vector::pop_back interface

Definition at line 162 of file WalkerConfigurations.h.

References WalkerConfigurations::walker_list_.

Referenced by MCWalkerConfiguration::loadEnsemble(), and WalkerReconfigurationMPI::swapWalkers().

{ walker_list_.pop_back(); }

push_back()

void push_back ( std::unique_ptr< Walker_t >  awalker )

inline

add Walker_t* at the end

Parameters

awalker

pointer to a walker

Provide std::vector::push_back interface

Definition at line 156 of file WalkerConfigurations.h.

References WalkerConfigurations::walker_list_.

Referenced by MCWalkerConfiguration::dumpEnsemble().

{ walker_list_.push_back(std::move(awalker)); }

putConfigurations()

void putConfigurations	(	Walker_t::RealType *	target,
		QMCTraits::FullPrecRealType *	weights
	)		const

save the particle positions of all the walkers into target

Definition at line 138 of file WalkerConfigurations.cpp.

References copy(), qmcplusplus::get_first_address(), qmcplusplus::get_last_address(), qmcplusplus::walker, and WalkerConfigurations::walker_list_.

Referenced by HDFWalkerOutput::write_configuration().

{
  for (const auto& walker : walker_list_)
  {
    std::copy(get_first_address(walker->R), get_last_address(walker->R), target);
    target += get_last_address(walker->R) - get_first_address(walker->R);
    *weights = walker->Weight;
    ++weights;
  }
}

reset()

void reset

(

)

reset the Walkers

Make Metropolis move to the walkers and save in a temporary array.

Parameters

it	the iterator of the first walker to work on
tauinv	inverse of the time step

R + D + X

Definition at line 129 of file WalkerConfigurations.cpp.

References qmcplusplus::walker, and WalkerConfigurations::walker_list_.

{
  for (auto& walker : walker_list_)
  {
    walker->Weight       = 1.0;
    walker->Multiplicity = 1.0;
  }
}

resize()

void resize	(	int	numWalkers,
		size_t	numPtcls
	)

clean up the walker list and make a new list

Definition at line 72 of file WalkerConfigurations.cpp.

References WalkerConfigurations::createWalkers(), and WalkerConfigurations::walker_list_.

Referenced by MCWalkerConfiguration::resize(), MCPopulation::saveWalkerConfigurations(), and qmcplusplus::TEST_CASE().

{
  int dn = numWalkers - walker_list_.size();
  if (dn > 0)
    createWalkers(dn, numPtcls);
  if (dn < 0)
  {
    int nw = -dn;
    if (nw < walker_list_.size())
    {
      walker_list_.erase(walker_list_.begin(), walker_list_.begin() - dn);
    }
  }
}

setWalkerOffsets()

void setWalkerOffsets ( const std::vector< int > &  o )

inline

return the total number of active walkers among a MPI group

Definition at line 117 of file WalkerConfigurations.h.

References WalkerConfigurations::walker_offsets_.

Referenced by MCWalkerConfiguration::dumpEnsemble(), MCWalkerConfiguration::MCWalkerConfiguration(), QMCDriver::putWalkers(), QMCDriver::setWalkerOffsets(), QMCDriverNew::setWalkerOffsets(), and qmcplusplus::TEST_CASE().

{ walker_offsets_ = o; }

Member Data Documentation

EnsembleProperty

MCDataType<FullPrecRealType> EnsembleProperty

Definition at line 69 of file WalkerConfigurations.h.

Referenced by WalkerReconfiguration::branch(), WalkerReconfigurationMPI::branch(), WalkerControlMPI::branch(), WalkerControlBase::branch(), QMCDriver::setWalkerOffsets(), and WalkerReconfigurationMPI::swapWalkers().

walker_list_

walker_list__t walker_list_

protected

a collection of walkers

Definition at line 177 of file WalkerConfigurations.h.

Referenced by WalkerConfigurations::begin(), WalkerConfigurations::clear(), WalkerConfigurations::createWalkers(), MCWalkerConfiguration::createWalkers(), WalkerConfigurations::destroyWalkers(), WalkerConfigurations::end(), WalkerConfigurations::getActiveWalkers(), WalkerConfigurations::insert(), MCWalkerConfiguration::loadEnsemble(), WalkerConfigurations::operator[](), WalkerConfigurations::pop_back(), WalkerConfigurations::push_back(), WalkerConfigurations::putConfigurations(), WalkerConfigurations::reset(), MCWalkerConfiguration::resetWalkerProperty(), MCWalkerConfiguration::resize(), WalkerConfigurations::resize(), MCWalkerConfiguration::resizeWalkerHistories(), MCWalkerConfiguration::saveEnsemble(), and WalkerConfigurations::~WalkerConfigurations().

walker_offsets_

std::vector<int> walker_offsets_

private

starting index of the walkers in a processor group

walker_offsets_[0]=0 and walker_offsets_[walker_offsets_.size()-1]=total number of walkers in a group walker_offsets_[processorid+1]-walker_offsets_[processorid] is equal to the number of walkers on a processor, i.e., W.getActiveWalkers(). walker_offsets_ is added to handle parallel I/O with hdf5

Definition at line 187 of file WalkerConfigurations.h.

Referenced by WalkerConfigurations::getGlobalNumWalkers(), WalkerConfigurations::getWalkerOffsets(), and WalkerConfigurations::setWalkerOffsets().

---

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/WalkerConfigurations.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/WalkerConfigurations.cpp