Crowd Class Reference

Driver synchronized step context. More...

Collaboration diagram for Crowd:

Public Types
using	MCPWalker = MCPopulation::MCPWalker
using	GradType = QMCTraits::GradType
using	RealType = QMCTraits::RealType
using	FullPrecRealType = QMCTraits::FullPrecRealType

Public Member Functions
	Crowd (EstimatorManagerNew &emb, const DriverWalkerResourceCollection &driverwalker_res, const ParticleSet &pset, const TrialWaveFunction &twf, const QMCHamiltonian &hamiltonian_temp, const MultiWalkerDispatchers &dispatchers)
	The constructor this requires all the gold elements because it constructs a valid estimator_manager_crowd and valid mw resources for the crowd. More...
	~Crowd ()
void	reserve (int crowd_size)
	Because so many vectors allocate them upfront. More...
void	startRun ()
void	startBlock (int steps)
void	stopBlock ()
EstimatorManagerCrowd &	get_estimator_manager_crowd ()
void	addWalker (MCPWalker &walker, ParticleSet &elecs, TrialWaveFunction &twf, QMCHamiltonian &hamiltonian)
void	clearWalkers ()
	Clears all walker vectors. More...
void	accumulate (RandomBase< FullPrecRealType > &rng)
void	collectStepWalkerLog (int current_step)
	Collect walker log data. More...
void	setRNGForHamiltonian (RandomBase< FullPrecRealType > &rng)
auto	beginWalkers ()
auto	endWalkers ()
auto	beginTrialWaveFunctions ()
auto	endTrialWaveFunctions ()
auto	beginElectrons ()
auto	endElectrons ()
const RefVector< MCPWalker > &	get_walkers () const
const RefVector< ParticleSet > &	get_walker_elecs () const
const RefVector< TrialWaveFunction > &	get_walker_twfs () const
const RefVector< QMCHamiltonian > &	get_walker_hamiltonians () const
const EstimatorManagerCrowd &	get_estimator_manager_crowd () const
WalkerLogCollector &	getWalkerLogCollector ()
DriverWalkerResourceCollection &	getSharedResource ()
int	size () const
void	incReject ()
void	incAccept ()
void	incNonlocalAccept (int n=1)
unsigned long	get_nonlocal_accept ()
unsigned long	get_accept ()
unsigned long	get_reject ()

Public Attributes
const MultiWalkerDispatchers &	dispatchers_

Private Attributes
Walker Vectors
A single index into these ordered lists constitutes a complete walker context.
RefVector< MCPWalker >	mcp_walkers_
RefVector< ParticleSet >	walker_elecs_
RefVector< TrialWaveFunction >	walker_twfs_
RefVector< QMCHamiltonian >	walker_hamiltonians_
DriverWalkerResourceCollection	driverwalker_resource_collection_
	}@ More...
EstimatorManagerCrowd	estimator_manager_crowd_
	per crowd estimator manager More...
WalkerLogCollector	wlog_collector_
Step State
Should be per walker?
unsigned long	n_reject_ = 0
unsigned long	n_accept_ = 0
unsigned long	n_nonlocal_accept_ = 0

Detailed Description

Driver synchronized step context.

assumed to live inside the drivers scope Represents the walker contexts exlusively operated on by one concurrent "worker" context from a total population owned by a MCPopulation

TODO: Maybe construct and initialize in thread execution space doubts this is important if rank is confined to one NUMA

Definition at line 38 of file Crowd.h.

Member Typedef Documentation

FullPrecRealType

using FullPrecRealType = QMCTraits::FullPrecRealType

Definition at line 44 of file Crowd.h.

GradType

using GradType = QMCTraits::GradType

Definition at line 42 of file Crowd.h.

MCPWalker

using MCPWalker = MCPopulation::MCPWalker

Definition at line 41 of file Crowd.h.

RealType

using RealType = QMCTraits::RealType

Definition at line 43 of file Crowd.h.

Constructor & Destructor Documentation

Crowd()

Crowd	(	EstimatorManagerNew &	emb,
		const DriverWalkerResourceCollection &	driverwalker_res,
		const ParticleSet &	pset,
		const TrialWaveFunction &	twf,
		const QMCHamiltonian &	hamiltonian_temp,
		const MultiWalkerDispatchers &	dispatchers
	)

The constructor this requires all the gold elements because it constructs a valid estimator_manager_crowd and valid mw resources for the crowd.

We do not want this to be a multistep process. To do this requires temporary walker elements. You need them all because you need to aquire the crowd scope mw QMCHamiltonian resource. The Crowd retains none of these references only the now valid mw resource. Reduce coupling between walker elements fewer could be necessary.

Definition at line 16 of file Crowd.cpp.

References EstimatorManagerNew::areThereListeners(), Crowd::driverwalker_resource_collection_, Crowd::estimator_manager_crowd_, qmcplusplus::ham, DriverWalkerResourceCollection::ham_res, QMCHamiltonian::makeClone(), qmcplusplus::pset, EstimatorManagerCrowd::registerListeners(), and qmcplusplus::twf.

  : dispatchers_(dispatchers), driverwalker_resource_collection_(driverwalker_res), estimator_manager_crowd_(emb)
{
  if (emb.areThereListeners())
  {
    // By creating a tempory QMCHamiltonian before walkers are distributed to the crowds we insure that
    // after construction that each crowd has a valid driverwalker_resource_collection_.ham_res.
    // We can't use the golden hamiltonian to do this because QMCHamiltonian and mw_res_ are 1 to 1 or 1 to 0.
    //
    // Violating the incapsulation of the QMChamiltonian mw_res_ could make this very efficent but doesn't seem
    // necessary since this happens num crowds times per section.
    //
    // QMCHamiltonian makes quite a smell with its non const pset and twf constructor
    // arguments.
    ParticleSet pset_temp(pset);
    UPtr<TrialWaveFunction> twf_temp(twf.makeClone(pset_temp));
    UPtr<QMCHamiltonian> ham_temp(ham.makeClone(pset_temp, *twf_temp));
    RefVectorWithLeader<QMCHamiltonian> ham_list{*ham_temp, {*ham_temp}};
    ResourceCollectionTeamLock<QMCHamiltonian> ham_lock(driverwalker_resource_collection_.ham_res, ham_list);
    estimator_manager_crowd_.registerListeners(ham_list);
  }
}

~Crowd()

~Crowd ( )

default

Member Function Documentation

accumulate()

void accumulate ( RandomBase< FullPrecRealType > &  rng )

inline

Definition at line 81 of file Crowd.h.

References EstimatorManagerCrowd::accumulate(), Crowd::estimator_manager_crowd_, Crowd::mcp_walkers_, Crowd::size(), Crowd::walker_elecs_, Crowd::walker_hamiltonians_, and Crowd::walker_twfs_.

  {
    if (this->size() == 0)
      return;
    estimator_manager_crowd_.accumulate(mcp_walkers_, walker_elecs_, walker_twfs_, walker_hamiltonians_, rng);
  }

addWalker()

void addWalker	(	MCPWalker &	walker,
		ParticleSet &	elecs,
		TrialWaveFunction &	twf,
		QMCHamiltonian &	hamiltonian
	)

Definition at line 64 of file Crowd.cpp.

References Crowd::mcp_walkers_, qmcplusplus::twf, qmcplusplus::walker, Crowd::walker_elecs_, Crowd::walker_hamiltonians_, and Crowd::walker_twfs_.

{
  mcp_walkers_.push_back(walker);
  walker_elecs_.push_back(elecs);
  walker_twfs_.push_back(twf);
  walker_hamiltonians_.push_back(hamiltonian);
};

beginElectrons()

auto beginElectrons ( )

inline

Definition at line 97 of file Crowd.h.

References Crowd::walker_elecs_.

{ return walker_elecs_.begin(); }

beginTrialWaveFunctions()

auto beginTrialWaveFunctions ( )

inline

Definition at line 95 of file Crowd.h.

References Crowd::walker_twfs_.

{ return walker_twfs_.begin(); }

beginWalkers()

auto beginWalkers ( )

inline

Definition at line 93 of file Crowd.h.

References Crowd::mcp_walkers_.

{ return mcp_walkers_.begin(); }

clearWalkers()

void clearWalkers

(

)

Clears all walker vectors.

Unless you are redistributing walkers to crowds don't call this. Prefer allowing the crowd lifecycle to roll. DO NOT move constructor code into here and call from constructor That is legacy "reset" pattern is considered deprecated

Definition at line 46 of file Crowd.cpp.

References Crowd::mcp_walkers_, Crowd::walker_elecs_, Crowd::walker_hamiltonians_, and Crowd::walker_twfs_.

{
  // We're clearing the refs to the objects not the referred to objects.
  mcp_walkers_.clear();
  walker_elecs_.clear();
  walker_twfs_.clear();
  walker_hamiltonians_.clear();
}

collectStepWalkerLog()

void collectStepWalkerLog

(

int

current_step

)

Collect walker log data.

Definition at line 90 of file Crowd.cpp.

References WalkerLogCollector::collect(), Crowd::mcp_walkers_, Crowd::size(), Crowd::walker_elecs_, Crowd::walker_hamiltonians_, Crowd::walker_twfs_, and Crowd::wlog_collector_.

{
  for (int iw = 0; iw < size(); ++iw)
    wlog_collector_.collect(mcp_walkers_[iw], walker_elecs_[iw], walker_twfs_[iw], walker_hamiltonians_[iw], current_step);
}

endElectrons()

auto endElectrons ( )

inline

Definition at line 98 of file Crowd.h.

References Crowd::walker_elecs_.

{ return walker_elecs_.end(); }

endTrialWaveFunctions()

auto endTrialWaveFunctions ( )

inline

Definition at line 96 of file Crowd.h.

References Crowd::walker_twfs_.

{ return walker_twfs_.end(); }

endWalkers()

auto endWalkers ( )

inline

Definition at line 94 of file Crowd.h.

References Crowd::mcp_walkers_.

{ return mcp_walkers_.end(); }

get_accept()

unsigned long get_accept ( )

inline

Definition at line 116 of file Crowd.h.

References Crowd::n_accept_.

{ return n_accept_; }

get_estimator_manager_crowd() [1/2]

EstimatorManagerCrowd& get_estimator_manager_crowd ( )

inline

Definition at line 69 of file Crowd.h.

References Crowd::estimator_manager_crowd_.

{ return estimator_manager_crowd_; }

get_estimator_manager_crowd() [2/2]

const EstimatorManagerCrowd& get_estimator_manager_crowd ( ) const

inline

Definition at line 105 of file Crowd.h.

References Crowd::estimator_manager_crowd_.

{ return estimator_manager_crowd_; }

get_nonlocal_accept()

unsigned long get_nonlocal_accept ( )

inline

Definition at line 115 of file Crowd.h.

References Crowd::n_nonlocal_accept_.

{ return n_nonlocal_accept_; }

get_reject()

unsigned long get_reject ( )

inline

Definition at line 117 of file Crowd.h.

References Crowd::n_reject_.

{ return n_reject_; }

get_walker_elecs()

const RefVector<ParticleSet>& get_walker_elecs ( ) const

inline

Definition at line 101 of file Crowd.h.

References Crowd::walker_elecs_.

{ return walker_elecs_; }

get_walker_hamiltonians()

const RefVector<QMCHamiltonian>& get_walker_hamiltonians ( ) const

inline

Definition at line 103 of file Crowd.h.

References Crowd::walker_hamiltonians_.

{ return walker_hamiltonians_; }

get_walker_twfs()

const RefVector<TrialWaveFunction>& get_walker_twfs ( ) const

inline

Definition at line 102 of file Crowd.h.

References Crowd::walker_twfs_.

{ return walker_twfs_; }

get_walkers()

const RefVector<MCPWalker>& get_walkers ( ) const

inline

Definition at line 100 of file Crowd.h.

References Crowd::mcp_walkers_.

{ return mcp_walkers_; }

getSharedResource()

DriverWalkerResourceCollection& getSharedResource ( )

inline

Definition at line 108 of file Crowd.h.

References Crowd::driverwalker_resource_collection_.

{ return driverwalker_resource_collection_; }

getWalkerLogCollector()

WalkerLogCollector& getWalkerLogCollector ( )

inline

Definition at line 106 of file Crowd.h.

References Crowd::wlog_collector_.

{ return wlog_collector_; }

incAccept()

void incAccept ( )

inline

Definition at line 113 of file Crowd.h.

References Crowd::n_accept_.

{ ++n_accept_; }

incNonlocalAccept()

void incNonlocalAccept ( int  n = 1 )

inline

Definition at line 114 of file Crowd.h.

References qmcplusplus::n, and Crowd::n_nonlocal_accept_.

{ n_nonlocal_accept_ += n; }

incReject()

void incReject ( )

inline

Definition at line 112 of file Crowd.h.

References Crowd::n_reject_.

{ ++n_reject_; }

reserve()

void reserve

(

int

crowd_size

)

Because so many vectors allocate them upfront.

could be premature optimization

Definition at line 55 of file Crowd.cpp.

References Crowd::mcp_walkers_, Crowd::walker_elecs_, Crowd::walker_hamiltonians_, and Crowd::walker_twfs_.

{
  auto reserveCS = [crowd_size](auto& avector) { avector.reserve(crowd_size); };
  reserveCS(mcp_walkers_);
  reserveCS(walker_elecs_);
  reserveCS(walker_twfs_);
  reserveCS(walker_hamiltonians_);
}

setRNGForHamiltonian()

void setRNGForHamiltonian

(

RandomBase< FullPrecRealType > &

rng

)

Definition at line 72 of file Crowd.cpp.

References qmcplusplus::ham, QMCHamiltonian::setRandomGenerator(), and Crowd::walker_hamiltonians_.

{
  for (QMCHamiltonian& ham : walker_hamiltonians_)
    ham.setRandomGenerator(&rng);
}

size()

int size ( void  ) const

inline

Definition at line 110 of file Crowd.h.

References Crowd::mcp_walkers_.

Referenced by Crowd::accumulate(), and Crowd::collectStepWalkerLog().

{ return mcp_walkers_.size(); }

startBlock()

void startBlock

(

int

steps

)

Definition at line 78 of file Crowd.cpp.

References Crowd::estimator_manager_crowd_, Crowd::n_accept_, Crowd::n_nonlocal_accept_, Crowd::n_reject_, EstimatorManagerCrowd::startBlock(), WalkerLogCollector::startBlock(), and Crowd::wlog_collector_.

{
  n_accept_ = 0;
  n_reject_ = 0;
  // VMCBatched does no nonlocal moves
  n_nonlocal_accept_ = 0;
  estimator_manager_crowd_.startBlock(num_steps);
  wlog_collector_.startBlock();
}

startRun()

void startRun ( )

inline

Definition at line 65 of file Crowd.h.

{}

stopBlock()

void stopBlock

(

)

Definition at line 88 of file Crowd.cpp.

References Crowd::estimator_manager_crowd_, and EstimatorManagerCrowd::stopBlock().

{ estimator_manager_crowd_.stopBlock(); }

Member Data Documentation

dispatchers_

const MultiWalkerDispatchers& dispatchers_

Definition at line 119 of file Crowd.h.

driverwalker_resource_collection_

DriverWalkerResourceCollection driverwalker_resource_collection_

private

}@

Definition at line 135 of file Crowd.h.

Referenced by Crowd::Crowd(), and Crowd::getSharedResource().

estimator_manager_crowd_

EstimatorManagerCrowd estimator_manager_crowd_

private

per crowd estimator manager

Definition at line 137 of file Crowd.h.

Referenced by Crowd::accumulate(), Crowd::Crowd(), Crowd::get_estimator_manager_crowd(), Crowd::startBlock(), and Crowd::stopBlock().

mcp_walkers_

RefVector<MCPWalker> mcp_walkers_

private

Definition at line 128 of file Crowd.h.

Referenced by Crowd::accumulate(), Crowd::addWalker(), Crowd::beginWalkers(), Crowd::clearWalkers(), Crowd::collectStepWalkerLog(), Crowd::endWalkers(), Crowd::get_walkers(), Crowd::reserve(), and Crowd::size().

n_accept_

unsigned long n_accept_ = 0

private

Definition at line 147 of file Crowd.h.

Referenced by Crowd::get_accept(), Crowd::incAccept(), and Crowd::startBlock().

n_nonlocal_accept_

unsigned long n_nonlocal_accept_ = 0

private

Definition at line 148 of file Crowd.h.

Referenced by Crowd::get_nonlocal_accept(), Crowd::incNonlocalAccept(), and Crowd::startBlock().

n_reject_

unsigned long n_reject_ = 0

private

Definition at line 146 of file Crowd.h.

Referenced by Crowd::get_reject(), Crowd::incReject(), and Crowd::startBlock().

walker_elecs_

RefVector<ParticleSet> walker_elecs_

private

Definition at line 129 of file Crowd.h.

Referenced by Crowd::accumulate(), Crowd::addWalker(), Crowd::beginElectrons(), Crowd::clearWalkers(), Crowd::collectStepWalkerLog(), Crowd::endElectrons(), Crowd::get_walker_elecs(), and Crowd::reserve().

walker_hamiltonians_

RefVector<QMCHamiltonian> walker_hamiltonians_

private

Definition at line 131 of file Crowd.h.

Referenced by Crowd::accumulate(), Crowd::addWalker(), Crowd::clearWalkers(), Crowd::collectStepWalkerLog(), Crowd::get_walker_hamiltonians(), Crowd::reserve(), and Crowd::setRNGForHamiltonian().

walker_twfs_

RefVector<TrialWaveFunction> walker_twfs_

private

Definition at line 130 of file Crowd.h.

Referenced by Crowd::accumulate(), Crowd::addWalker(), Crowd::beginTrialWaveFunctions(), Crowd::clearWalkers(), Crowd::collectStepWalkerLog(), Crowd::endTrialWaveFunctions(), Crowd::get_walker_twfs(), and Crowd::reserve().

wlog_collector_

WalkerLogCollector wlog_collector_

private

Definition at line 139 of file Crowd.h.

Referenced by Crowd::collectStepWalkerLog(), Crowd::getWalkerLogCollector(), and Crowd::startBlock().

---

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCDrivers/Crowd.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCDrivers/Crowd.cpp