Class to handle walker controls with simple global sum. More...

Inheritance diagram for WalkerReconfiguration:

Collaboration diagram for WalkerReconfiguration:

Public Member Functions
	WalkerReconfiguration (Communicate *c)
	default constructor More...

int	branch (int iter, MCWalkerConfiguration &W, FullPrecRealType trigger) override
	perform branch and swap walkers as required More...

int	getIndexPermutation (MCWalkerConfiguration &W)
	return the surviving Walkers More...

int	shuffleIndex (int nw)

Public Member Functions inherited from WalkerControlBase
	WalkerControlBase (Communicate *c)
	default constructor More...

virtual	~WalkerControlBase ()
	empty destructor to clean up the derived classes More...

void	start ()
	start a block More...

void	setWalkerID (MCWalkerConfiguration &walkers)
	start controller and initialize the IDs of walkers More...

void	measureProperties (int iter)
	take averages and writes to a file More...

void	setTrialEnergy (FullPrecRealType et)
	set the trial energy More...

FullPrecRealType	getValue (int i)
	return a value accumulated during a block More...

FullPrecRealType	getCurrentValue (int i)
	return a current value More...

int	doNotBranch (int iter, MCWalkerConfiguration &W)
	legacy: return global population update properties without branching More...

int	sortWalkers (MCWalkerConfiguration &W)
	legacy: sort Walkers between good and bad and prepare branching More...

int	applyNmaxNmin (int current_population)
	legacy: apply per rank limit Nmax and Nmin More...

int	copyWalkers (MCWalkerConfiguration &W)
	legacy: copy good walkers to W More...

virtual void	reset ()
	reset to accumulate data More...

bool	put (xmlNodePtr cur)

void	setMinMax (int nw_in, int nmax_in)

int	get_n_max () const

int	get_n_min () const

FullPrecRealType	get_target_sigma () const

MCDataType< FullPrecRealType > &	get_ensemble_property ()

void	set_ensemble_property (MCDataType< FullPrecRealType > &ensemble_property)

IndexType	get_num_contexts () const

IndexType	get_method () const

void	set_method (IndexType method)

Public Member Functions inherited from MPIObjectBase
	MPIObjectBase (Communicate *c)
	constructor with communicator More...

int	rank () const
	return the rank of the communicator More...

int	getGroupID () const
	return the group id of the communicator More...

Communicate *	getCommunicator () const
	return myComm More...

Communicate &	getCommRef () const
	return a TEMPORARY reference to Communicate More...

mpi_comm_type	getMPI () const
	return MPI communicator if one wants to use MPI directly More...

bool	is_manager () const
	return true if the rank == 0 More...

const std::string &	getName () const
	return the name More...

void	setName (const std::string &aname)

Public Attributes
FullPrecRealType	UnitZeta

std::vector< int >	IndexCopy

std::vector< FullPrecRealType >	wConf

std::vector< FullPrecRealType >	Zeta

Additional Inherited Members
Public Types inherited from WalkerControlBase
enum	{ ENERGY_INDEX = 0, ENERGY_SQ_INDEX, WALKERSIZE_INDEX, WEIGHT_INDEX, EREF_INDEX, R2ACCEPTED_INDEX, R2PROPOSED_INDEX, FNSIZE_INDEX, RNONESIZE_INDEX, RNSIZE_INDEX, B_ENERGY_INDEX, B_WGT_INDEX, SENTWALKERS_INDEX, LE_MAX }
	An enum to access curData and accumData for reduction. More...

using	Walker_t = MCWalkerConfiguration::Walker_t
	typedef of Walker_t More...

using	FullPrecRealType = QMCTraits::FullPrecRealType
	typedef of FullPrecRealType More...

using	IndexType = QMCTraits::IndexType
	typedef of IndexType More...

Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type

Static Public Member Functions inherited from WalkerControlBase
static std::vector< IndexType >	syncFutureWalkersPerRank (Communicate *comm, IndexType n_walkers)

Protected Attributes inherited from WalkerControlBase
IndexType	method_
	id for the method More...

IndexType	n_min_
	minimum number of walkers More...

IndexType	n_max_
	maximum number of walkers More...

IndexType	MaxCopy
	maximum copy per walker More...

IndexType	NumWalkers
	current number of walkers per processor More...

FullPrecRealType	trialEnergy
	trial energy energy More...

FullPrecRealType	target_sigma_
	target sigma to limit fluctuations of the trial energy More...

std::vector< int >	NumPerRank
	number of particle per rank More...

std::vector< int >	OffSet
	offset of the particle index More...

std::vector< int >	FairOffSet
	offset of the particle index for a fair distribution More...

std::filesystem::path	dmcFname
	filename for dmc.dat More...

std::unique_ptr< std::ofstream >	dmcStream
	file to save energy histogram More...

IndexType	NumWalkersCreated
	Number of walkers created by this rank. More...

IndexType	MyContext
	context id More...

IndexType	num_contexts_
	number of contexts More...

IndexType	SwapMode
	0 is default More...

std::vector< FullPrecRealType >	accumData
	any accumulated data over a block More...

std::vector< FullPrecRealType >	curData
	any temporary data includes many ridiculous conversions of integral types to and from fp More...

std::vector< std::unique_ptr< Walker_t > >	good_w
	temporary storage for good and bad walkers More...

std::vector< std::unique_ptr< Walker_t > >	bad_w

std::vector< int >	ncopy_w
	temporary storage for copy counters More...

bool	use_nonblocking
	Use non-blocking isend/irecv. More...

MCDataType< FullPrecRealType >	ensemble_property_
	ensemble properties More...

Protected Attributes inherited from MPIObjectBase
Communicate *	myComm
	pointer to Communicate More...

std::string	ClassName
	class Name More...

std::string	myName
	name of the object More...

Detailed Description

Class to handle walker controls with simple global sum.

Base class to handle serial mode with branching only

Definition at line 26 of file WalkerReconfiguration.h.

Constructor & Destructor Documentation

◆ WalkerReconfiguration()

WalkerReconfiguration ( Communicate * c )

default constructor

Set the SwapMode to zero so that instantiation can be done

set SwapMode

Definition at line 29 of file WalkerReconfiguration.cpp.

References WalkerControlBase::SwapMode.

                                                            : WalkerControlBase(c)
 {
   SwapMode = 1;
   //ofstream fout("check.dat");
 }

Member Function Documentation

◆ branch()

int branch	(	int	iter,
		MCWalkerConfiguration &	W,
		FullPrecRealType	trigger
	)

overridevirtual

perform branch and swap walkers as required

Reimplemented from WalkerControlBase.

Definition at line 162 of file WalkerReconfiguration.cpp.

References WalkerControlBase::ensemble_property_, WalkerConfigurations::EnsembleProperty, WalkerReconfiguration::getIndexPermutation(), WalkerControlBase::measureProperties(), and qmcplusplus::walker.

 {
   int nwkept = getIndexPermutation(W);
   //update EnsembleProperty
   measureProperties(iter);
   W.EnsembleProperty = ensemble_property_;
   //W.EnsembleProperty.NumSamples=curData[WALKERSIZE_INDEX];
   //W.EnsembleProperty.Weight=curData[WEIGHT_INDEX];
   //RealType wgtInv(1.0/curData[WEIGHT_INDEX]);
   //accumData[ENERGY_INDEX]     += curData[ENERGY_INDEX]*wgtInv;
   //accumData[ENERGY_SQ_INDEX]  += curData[ENERGY_SQ_INDEX]*wgtInv;
   //accumData[WALKERSIZE_INDEX] += nwkept;
   ////accumData[WALKERSIZE_INDEX] += curData[WALKERSIZE_INDEX];
   //accumData[WEIGHT_INDEX]     += curData[WEIGHT_INDEX];
   //set Weight and Multiplicity to default values
   for (auto& walker : W)
   {
     walker->Weight       = 1.0;
     walker->Multiplicity = 1.0;
   }
   //curData[WALKERSIZE_INDEX]=nwkept;
   return nwkept;
 }

◆ getIndexPermutation()

int getIndexPermutation ( MCWalkerConfiguration & W )

return the surviving Walkers

Definition at line 35 of file WalkerReconfiguration.cpp.

Referenced by WalkerReconfiguration::branch().

 {
   int nw(W.getActiveWalkers());
   if (Zeta.size() != nw)
   {
     Zeta.resize(nw + 1);
     IndexCopy.resize(nw);
     wConf.resize(nw);
   }
   //accumulate the energies
   FullPrecRealType esum = 0.0, e2sum = 0.0, wtot = 0.0, ecum = 0.0;
   FullPrecRealType r2_accepted = 0.0, r2_proposed = 0.0;
   for (int iw = 0; iw < nw; iw++)
   {
     const auto &walker = W[iw];
     r2_accepted += walker->Properties(WP::R2ACCEPTED);
     r2_proposed += walker->Properties(WP::R2PROPOSED);
     FullPrecRealType wgt(walker->Weight);
     FullPrecRealType e(walker->Properties(WP::LOCALENERGY));
     esum += wgt * e;
     e2sum += wgt * e * e;
     ecum += e;
     wtot += wConf[iw] = wgt;
   }
   curData[ENERGY_INDEX]     = esum;
   curData[ENERGY_SQ_INDEX]  = e2sum;
   curData[WALKERSIZE_INDEX] = nw;
   curData[WEIGHT_INDEX]     = wtot;
   curData[EREF_INDEX]       = ecum;
   curData[R2ACCEPTED_INDEX] = r2_accepted;
   curData[R2PROPOSED_INDEX] = r2_proposed;
   FullPrecRealType nwInv    = 1.0 / static_cast<FullPrecRealType>(nw);
   UnitZeta                  = Random();
   FullPrecRealType dstep    = UnitZeta * nwInv;
   for (int iw = 0; iw < nw; iw++)
   {
     Zeta[iw] = wtot * (dstep + static_cast<FullPrecRealType>(iw) * nwInv);
   }
   Zeta[nw] = wtot + 1.0;
   //for(int iw=0; iw<nw; iw++) {
   //  fout << iw << " " << Zeta[iw+1]-Zeta[iw] << " " << wConf[iw] << std::endl;
   //}
   //assign negative
   //std::fill(IndexCopy.begin(),IndexCopy.end(),-1);
   int ind               = 0;
   FullPrecRealType wCur = 0.0;
   //surviving walkers
   int icdiff = 0;
   std::vector<int> ipip(nw, 0);
   for (int iw = 0; iw < nw; iw++)
   {
     FullPrecRealType tryp = wCur + std::abs(wConf[iw]);
     int ni                = 0;
     while (Zeta[ind] < tryp && Zeta[ind] >= wCur)
     {
       //IndexCopy[ind]=iw;
       ind++;
       ni++;
     }
     wCur += std::abs(wConf[iw]);
     if (ni)
     {
       icdiff++;
     }
     ipip[iw] = ni;
   }
   //ofstream fout("check.dat", std::ios::app);
   //fout << wtot << " " << icdiff << std::endl;
   std::vector<int> plus, minus;
   for (int iw = 0; iw < nw; iw++)
   {
     int m = ipip[iw];
     if (m > 1)
       plus.insert(plus.end(), m - 1, iw);
     else if (m == 0)
       minus.push_back(iw);
   }
   curData[FNSIZE_INDEX]    = nw - minus.size();
   curData[RNONESIZE_INDEX] = minus.size();
   for (int i = 0; i < plus.size(); i++)
   {
     int im = minus[i], ip = plus[i];
     W[im]->makeCopy(*(W[ip]));
     W[im]->setParentID(W[ip]->getWalkerID());
     W[im]->setWalkerID((++NumWalkersCreated) * num_contexts_ + MyContext);
   }
   //int killed = shuffleIndex(nw);
   //fout << "# Total weight " << wtot << " " << killed <<  std::endl;
   //cout << "<<<< CopyIndex " << std::endl;
   //std::copy(IndexCopy.begin(), IndexCopy.end(), std::ostream_iterator<int>(std::cout, " "));
   //cout << std::endl << "<<<<<<" << std::endl;
   //for(int iw=0; iw<nw; iw++) {
   //  if(IndexCopy[iw] != iw) {
   //    W[iw]->assign(*(W[IndexCopy[iw]]));
   //  }
   //}
   return icdiff;
 }

◆ shuffleIndex()

int shuffleIndex ( int nw )

Definition at line 134 of file WalkerReconfiguration.cpp.

References WalkerReconfiguration::IndexCopy.

 {
   std::vector<int> ipip(nw, 0);
   for (int iw = 0; iw < nw; iw++)
     ipip[IndexCopy[iw]] += 1;
   std::vector<int> indz;
   for (int iw = 0; iw < nw; iw++)
   {
     if (ipip[iw] == 0)
     {
       indz.push_back(iw);
     }
   }
   int ikilled = 0;
   for (int iw = 0; iw < nw; iw++)
   {
     if (ipip[iw] != 0)
     {
       IndexCopy[iw] = iw;
       for (int i = 1; i < ipip[iw]; i++)
       {
         IndexCopy[indz[ikilled++]] = iw;
       }
     }
   }
   return indz.size();
 }

Member Data Documentation

◆ IndexCopy

std::vector<int> IndexCopy

Definition at line 31 of file WalkerReconfiguration.h.

Referenced by WalkerReconfiguration::getIndexPermutation(), and WalkerReconfiguration::shuffleIndex().

◆ UnitZeta

FullPrecRealType UnitZeta

Definition at line 29 of file WalkerReconfiguration.h.

Referenced by WalkerReconfiguration::getIndexPermutation().

◆ wConf

std::vector<FullPrecRealType> wConf

Definition at line 33 of file WalkerReconfiguration.h.

Referenced by WalkerReconfiguration::getIndexPermutation().

◆ Zeta

std::vector<FullPrecRealType> Zeta

Definition at line 35 of file WalkerReconfiguration.h.

Referenced by WalkerReconfiguration::getIndexPermutation().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCDrivers/DMC/WalkerReconfiguration.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCDrivers/DMC/WalkerReconfiguration.cpp

Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ WalkerReconfiguration()

Member Function Documentation

◆ branch()

◆ getIndexPermutation()

◆ shuffleIndex()

Member Data Documentation

◆ IndexCopy

◆ UnitZeta

◆ wConf

◆ Zeta