WalkerControlBase Class Reference

Base class to control the walkers for DMC simulations. More...

Inheritance diagram for WalkerControlBase:

Collaboration diagram for WalkerControlBase:

Public Types
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

Public Member Functions
	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...
virtual int	branch (int iter, MCWalkerConfiguration &W, FullPrecRealType trigger)
	legacy: perform branch and swap walkers as required 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)

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

Protected Attributes
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

Base class to control the walkers for DMC simulations.

The virtual functions are implemented for a serial execution with a usual birth/death process. Inherited classes implement other WalkerControl algorithms by implementing branch function.

• 2006/10/18 – curData and accumData are added. – branch function handles averaging of the local energies to apply the weight over the current walker sample correctly. – removes an extra global reduction. — curData should be used for global reductions
• 2007/11/07 – added functions to dump dmc histograms

Definition at line 52 of file WalkerControlBase.h.

Member Typedef Documentation

FullPrecRealType

using FullPrecRealType = QMCTraits::FullPrecRealType

typedef of FullPrecRealType

Definition at line 58 of file WalkerControlBase.h.

IndexType

using IndexType = QMCTraits::IndexType

typedef of IndexType

Definition at line 60 of file WalkerControlBase.h.

Walker_t

using Walker_t = MCWalkerConfiguration::Walker_t

typedef of Walker_t

Definition at line 56 of file WalkerControlBase.h.

Member Enumeration Documentation

anonymous enum

anonymous enum

An enum to access curData and accumData for reduction.

curData is larger than this //LE_MAX + n_rank * T

Enumerator
ENERGY_INDEX
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

Definition at line 66 of file WalkerControlBase.h.

  {
    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
  };

Constructor & Destructor Documentation

WalkerControlBase()

WalkerControlBase

(

Communicate *

c

)

default constructor

Set the SwapMode to zero so that instantiation can be done

Definition at line 33 of file WalkerControlBase.cpp.

References WalkerControlBase::accumData, WalkerControlBase::curData, WalkerControlBase::FairOffSet, WalkerControlBase::LE_MAX, WalkerControlBase::method_, MPIObjectBase::myComm, WalkerControlBase::MyContext, WalkerControlBase::num_contexts_, WalkerControlBase::NumPerRank, WalkerControlBase::OffSet, Communicate::rank(), and Communicate::size().

    : MPIObjectBase(c), n_min_(1), n_max_(10), MaxCopy(2), target_sigma_(10), NumWalkersCreated(0), SwapMode(0)
{
  method_       = -1; //assign invalid method
  num_contexts_ = myComm->size();
  MyContext     = myComm->rank();
  curData.resize(LE_MAX + num_contexts_);
  NumPerRank.resize(num_contexts_);
  OffSet.resize(num_contexts_ + 1);
  FairOffSet.resize(num_contexts_ + 1);
  accumData.resize(LE_MAX);
}

~WalkerControlBase()

~WalkerControlBase ( )

virtualdefault

empty destructor to clean up the derived classes

Member Function Documentation

applyNmaxNmin()

int applyNmaxNmin

(

int

current_population

)

legacy: apply per rank limit Nmax and Nmin

legacy population limiting

Definition at line 276 of file WalkerControlBase.cpp.

References APP_ABORT, qmcplusplus::app_error(), qmcplusplus::app_warning(), WalkerControlBase::bad_w, WalkerControlBase::good_w, omptarget::min(), WalkerControlBase::MyContext, WalkerControlBase::n_max_, WalkerControlBase::n_min_, WalkerControlBase::ncopy_w, WalkerControlBase::num_contexts_, and WalkerControlBase::NumPerRank.

Referenced by WalkerControlMPI::branch(), and WalkerControlBase::branch().

{
  // limit Nmax
  int current_max = (current_population + num_contexts_ - 1) / num_contexts_;
  if (current_max > n_max_)
  {
    app_warning() << "Exceeding Max Walkers per MPI rank : " << n_max_ << ". Ceiling is applied" << std::endl;
    int nsub = current_population - n_max_ * num_contexts_;
    for (int irank = 0; irank < num_contexts_; irank++)
      if (NumPerRank[irank] > n_max_)
      {
        int n_remove = std::min(nsub, NumPerRank[irank] - n_max_);
        NumPerRank[irank] -= n_remove;
        nsub -= n_remove;

        if (irank == MyContext)
        {
          for (int iw = 0; iw < ncopy_w.size(); iw++)
          {
            int n_remove_walker = std::min(ncopy_w[iw], n_remove);
            ncopy_w[iw] -= n_remove_walker;
            n_remove -= n_remove_walker;
            if (n_remove == 0)
              break;
          }

          if (n_remove > 0)
          {
            app_warning() << "Removing copies of good walkers is not enough. "
                          << "Removing good walkers." << std::endl;
            do
            {
              bad_w.push_back(std::move(good_w.back()));
              good_w.pop_back();
              ncopy_w.pop_back();
              --n_remove;
            } while (n_remove > 0 && !good_w.empty());
          }

          if (n_remove)
            APP_ABORT("WalkerControlBase::applyNmaxNmin not able to remove sufficient walkers on a node!");
          if (std::accumulate(ncopy_w.begin(), ncopy_w.end(), ncopy_w.size()) != NumPerRank[irank])
            APP_ABORT("WalkerControlBase::applyNmaxNmin walker removal mismatch!");
        }

        if (nsub == 0)
          break;
      }

    if (nsub)
      APP_ABORT("WalkerControlBase::applyNmaxNmin not able to remove sufficient walkers overall!");
  }

  // limit Nmin
  if (current_population / num_contexts_ < n_min_)
  {
    app_warning() << "The number of walkers is running lower than Min Walkers per MPI rank : " << n_min_
                  << ". Floor is applied" << std::endl;
    int nadd = n_min_ * num_contexts_ - current_population;
    for (int irank = 0; irank < num_contexts_; irank++)
      if (NumPerRank[irank] > 0 && NumPerRank[irank] < n_min_)
      {
        int n_insert = std::min(nadd, n_min_ - NumPerRank[irank]);
        NumPerRank[irank] += n_insert;
        nadd -= n_insert;

        if (irank == MyContext)
        {
          int n_avg_insert_per_walker = (n_insert + ncopy_w.size() - 1) / ncopy_w.size();
          for (int iw = 0; iw < ncopy_w.size(); iw++)
          {
            int n_insert_walker = std::min(n_avg_insert_per_walker, n_insert);
            ncopy_w[iw] += n_insert_walker;
            n_insert -= n_insert_walker;
            if (n_insert == 0)
              break;
          }

          if (std::accumulate(ncopy_w.begin(), ncopy_w.end(), ncopy_w.size()) != NumPerRank[irank])
            APP_ABORT("WalkerControlBase::applyNmaxNmin walker insertion mismatch!");
        }

        if (nadd == 0)
          break;
      }

    if (nadd)
      app_warning() << "WalkerControlBase::applyNmaxNmin not able to add sufficient walkers overall!" << std::endl;
  }

  // check current population
  current_population = std::accumulate(NumPerRank.begin(), NumPerRank.end(), 0);
  // at least one walker after load-balancing
  if (current_population / num_contexts_ == 0)
  {
    app_error() << "Some MPI ranks have no walkers after load balancing. This should not happen."
                << "Improve the trial wavefunction or adjust the simulation parameters." << std::endl;
    APP_ABORT("WalkerControlBase::sortWalkers");
  }

  return current_population;
}

branch()

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

virtual

legacy: perform branch and swap walkers as required

Returns

global population

Reimplemented in WalkerControlMPI, WalkerReconfigurationMPI, and WalkerReconfiguration.

Definition at line 190 of file WalkerControlBase.cpp.

References WalkerControlBase::applyNmaxNmin(), WalkerControlBase::copyWalkers(), WalkerControlBase::ensemble_property_, WalkerConfigurations::EnsembleProperty, WalkerControlBase::measureProperties(), WalkerControlBase::NumPerRank, WalkerControlBase::sortWalkers(), and qmcplusplus::walker.

{
  NumPerRank[0] = sortWalkers(W);
  measureProperties(iter);
  W.EnsembleProperty = ensemble_property_;
  //un-biased variance but we use the saimple one
  //W.EnsembleProperty.Variance=(e2sum*wsum-esum*esum)/(wsum*wsum-w2sum);
  ////add to the accumData for block average: REMOVE THIS
  //accumData[ENERGY_INDEX]     += curData[ENERGY_INDEX]*wgtInv;
  //accumData[ENERGY_SQ_INDEX]  += curData[ENERGY_SQ_INDEX]*wgtInv;
  //accumData[WALKERSIZE_INDEX] += curData[WALKERSIZE_INDEX];
  //accumData[WEIGHT_INDEX]     += curData[WEIGHT_INDEX];
  int current_population = std::accumulate(NumPerRank.begin(), NumPerRank.end(), 0);
  applyNmaxNmin(current_population);
  int nw_tot = copyWalkers(W);
  //set Weight and Multiplicity to default values
  for (auto& walker : W)
  {
    walker->Weight       = 1.0;
    walker->Multiplicity = 1.0;
  }

  // Update offsets in non-MPI case, needed to ensure checkpoint outputs the correct
  W.setWalkerOffsets({0, nw_tot});
  return nw_tot;
}

copyWalkers()

int copyWalkers

(

MCWalkerConfiguration &

W

)

legacy: copy good walkers to W

copy good walkers to W

Good walkers are copied based on the registered number of copies Bad walkers are recycled to avoid memory allocation and deallocation.

Definition at line 384 of file WalkerControlBase.cpp.

References WalkerControlBase::bad_w, WalkerConfigurations::begin(), MCWalkerConfiguration::clear(), WalkerConfigurations::getActiveWalkers(), WalkerControlBase::good_w, WalkerConfigurations::insert(), WalkerControlBase::MyContext, WalkerControlBase::ncopy_w, and WalkerControlBase::num_contexts_.

Referenced by WalkerControlMPI::branch(), and WalkerControlBase::branch().

{
  // save current good walker size.
  const int size_good_w = good_w.size();
  std::vector<int> copy_list;
  for (int i = 0; i < size_good_w; i++)
  {
    for (int j = 0; j < ncopy_w[i]; j++)
    {
      if (bad_w.empty())
      {
        good_w.push_back(nullptr);
      }
      else
      {
        good_w.push_back(std::move(bad_w.back()));
        bad_w.pop_back();
      }
      copy_list.push_back(i);
    }
  }

#pragma omp parallel for
  for (int i = size_good_w; i < good_w.size(); i++)
  {
    auto& wRef    = good_w[copy_list[i - size_good_w]];
    auto& awalker = good_w[i];
    if (awalker == nullptr)
      awalker = std::make_unique<Walker_t>(*wRef);
    else
      *awalker = *wRef;
    // not fully sure this is correct or even used
    awalker->setWalkerID((i - size_good_w) * num_contexts_ + MyContext);
    awalker->setParentID(wRef->getParentID());
  }

  //clear the WalkerList to populate them with the good walkers
  W.clear();
  W.insert(W.begin(), std::make_move_iterator(good_w.begin()), std::make_move_iterator(good_w.end()));

  //clear good_w and ncopy_w for the next branch
  good_w.clear();
  bad_w.clear();
  ncopy_w.clear();
  return W.getActiveWalkers();
}

doNotBranch()

int doNotBranch	(	int	iter,
		MCWalkerConfiguration &	W
	)

legacy: return global population update properties without branching

Definition at line 143 of file WalkerControlBase.cpp.

References Communicate::allreduce(), WalkerControlBase::B_ENERGY_INDEX, WalkerControlBase::B_WGT_INDEX, WalkerControlBase::curData, qmcplusplus::Units::charge::e, MCDataType< T >::Energy, WalkerControlBase::ENERGY_INDEX, WalkerControlBase::ENERGY_SQ_INDEX, WalkerControlBase::ensemble_property_, WalkerControlBase::EREF_INDEX, WalkerControlBase::FNSIZE_INDEX, WalkerControlBase::MaxCopy, WalkerControlBase::measureProperties(), omptarget::min(), MPIObjectBase::myComm, WalkerControlBase::R2ACCEPTED_INDEX, WalkerControlBase::R2PROPOSED_INDEX, WalkerControlBase::RNONESIZE_INDEX, WalkerControlBase::RNSIZE_INDEX, WalkerControlBase::trialEnergy, qmcplusplus::walker, WalkerControlBase::WALKERSIZE_INDEX, and WalkerControlBase::WEIGHT_INDEX.

{
  FullPrecRealType esum = 0.0, e2sum = 0.0, wsum = 0.0, ecum = 0.0, besum = 0.0, bwgtsum = 0.0;
  FullPrecRealType r2_accepted = 0.0, r2_proposed = 0.0;
  int nrn(0), ncr(0), nfn(0), nc(0);
  for (auto& walker : W)
  {
    nc = std::min(static_cast<int>(walker->Multiplicity), MaxCopy);
    if (nc > 0)
      nfn++;
    else
      ncr++;
    r2_accepted += walker->Properties(WP::R2ACCEPTED);
    r2_proposed += walker->Properties(WP::R2PROPOSED);
    FullPrecRealType e(walker->Properties(WP::LOCALENERGY));
    // This is a trick to estimate the number of walkers
    // after the first iterration branching.
    //RealType wgt=((*it)->Weight);
    FullPrecRealType wgt = FullPrecRealType(nc);
    esum += wgt * e;
    e2sum += wgt * e * e;
    wsum += wgt;
    ecum += e;
  }
  //temp is an array to perform reduction operations
  std::fill(curData.begin(), curData.end(), 0.0);
  curData[ENERGY_INDEX]     = esum;
  curData[ENERGY_SQ_INDEX]  = e2sum;
  curData[WALKERSIZE_INDEX] = W.getActiveWalkers();
  curData[WEIGHT_INDEX]     = wsum;
  curData[EREF_INDEX]       = ecum;
  curData[R2ACCEPTED_INDEX] = r2_accepted;
  curData[R2PROPOSED_INDEX] = r2_proposed;
  curData[FNSIZE_INDEX]     = nfn;
  curData[RNONESIZE_INDEX]  = ncr;
  curData[RNSIZE_INDEX]     = nrn;
  curData[B_ENERGY_INDEX]   = besum;
  curData[B_WGT_INDEX]      = bwgtsum;

  myComm->allreduce(curData);
  measureProperties(iter);
  trialEnergy        = ensemble_property_.Energy;
  W.EnsembleProperty = ensemble_property_;
  //return W.getActiveWalkers();
  return int(curData[WEIGHT_INDEX]);
}

get_ensemble_property()

MCDataType<FullPrecRealType>& get_ensemble_property ( )

inline

Definition at line 159 of file WalkerControlBase.h.

References WalkerControlBase::ensemble_property_.

{ return ensemble_property_; }

get_method()

IndexType get_method ( ) const

inline

Definition at line 165 of file WalkerControlBase.h.

References WalkerControlBase::method_.

{ return method_; }

get_n_max()

int get_n_max ( ) const

inline

Definition at line 156 of file WalkerControlBase.h.

References WalkerControlBase::n_max_.

{ return n_max_; }

get_n_min()

int get_n_min ( ) const

inline

Definition at line 157 of file WalkerControlBase.h.

References WalkerControlBase::n_min_.

{ return n_min_; }

get_num_contexts()

IndexType get_num_contexts ( ) const

inline

Definition at line 164 of file WalkerControlBase.h.

References WalkerControlBase::num_contexts_.

{ return num_contexts_; }

get_target_sigma()

FullPrecRealType get_target_sigma ( ) const

inline

Definition at line 158 of file WalkerControlBase.h.

References WalkerControlBase::target_sigma_.

{ return target_sigma_; }

getCurrentValue()

FullPrecRealType getCurrentValue ( int  i )

inline

return a current value

Parameters

i	index of the data

use enum for i, see DMCEnergyEstimator

Definition at line 119 of file WalkerControlBase.h.

References WalkerControlBase::curData.

{ return curData[i]; }

getValue()

FullPrecRealType getValue ( int  i )

inline

return a value accumulated during a block

Parameters

i	index of the data

use enum for i, see DMCEnergyEstimator

Definition at line 112 of file WalkerControlBase.h.

References WalkerControlBase::accumData.

{ return accumData[i]; }

measureProperties()

void measureProperties

(

int

iter

)

take averages and writes to a file

Depends on alot of state.

Does not depend on state refactored to PopulationAdjustment directly

Definition at line 100 of file WalkerControlBase.cpp.

References MCDataType< T >::AlternateEnergy, WalkerControlBase::B_ENERGY_INDEX, WalkerControlBase::B_WGT_INDEX, WalkerControlBase::curData, WalkerControlBase::dmcStream, MCDataType< T >::Energy, WalkerControlBase::ENERGY_INDEX, WalkerControlBase::ENERGY_SQ_INDEX, WalkerControlBase::ensemble_property_, WalkerControlBase::FNSIZE_INDEX, MCDataType< T >::LivingFraction, WalkerControlBase::num_contexts_, MCDataType< T >::NumSamples, MCDataType< T >::R2Accepted, WalkerControlBase::R2ACCEPTED_INDEX, MCDataType< T >::R2Proposed, WalkerControlBase::R2PROPOSED_INDEX, WalkerControlBase::RNONESIZE_INDEX, MCDataType< T >::RNSamples, WalkerControlBase::RNSIZE_INDEX, WalkerControlBase::SENTWALKERS_INDEX, WalkerControlBase::trialEnergy, MCDataType< T >::Variance, WalkerControlBase::WALKERSIZE_INDEX, MCDataType< T >::Weight, and WalkerControlBase::WEIGHT_INDEX.

Referenced by WalkerReconfiguration::branch(), WalkerReconfigurationMPI::branch(), WalkerControlMPI::branch(), WalkerControlBase::branch(), and WalkerControlBase::doNotBranch().

{
  //taking average over the walkers
  FullPrecRealType wgtInv(1.0 / curData[WEIGHT_INDEX]);
  FullPrecRealType eavg             = curData[ENERGY_INDEX] * wgtInv;
  ensemble_property_.Energy         = eavg;
  ensemble_property_.Weight         = curData[WEIGHT_INDEX];
  ensemble_property_.Variance       = (curData[ENERGY_SQ_INDEX] * wgtInv - eavg * eavg);
  ensemble_property_.NumSamples     = curData[WALKERSIZE_INDEX];
  ensemble_property_.R2Accepted     = curData[R2ACCEPTED_INDEX];
  ensemble_property_.R2Proposed     = curData[R2PROPOSED_INDEX];
  ensemble_property_.LivingFraction = static_cast<FullPrecRealType>(curData[FNSIZE_INDEX]) /
      static_cast<FullPrecRealType>(curData[FNSIZE_INDEX] + curData[RNONESIZE_INDEX]);
  ensemble_property_.AlternateEnergy = curData[B_ENERGY_INDEX] / curData[B_WGT_INDEX];
  ensemble_property_.RNSamples       = curData[RNSIZE_INDEX];
  // \\todo If WalkerControlBase is not exclusively for dmc then this shouldn't be here.
  // If it is it shouldn't be in QMDrivers but QMCDrivers/DMC
  if (dmcStream)
  {
    (*dmcStream) << std::setw(10) << iter << std::setw(20) << ensemble_property_.Energy << std::setw(20)
                 << ensemble_property_.Variance << std::setw(20) << ensemble_property_.Weight << std::setw(20)
                 << ensemble_property_.NumSamples << std::setw(20)
                 << curData[SENTWALKERS_INDEX] / static_cast<double>(num_contexts_);
    (*dmcStream) << std::setw(20) << trialEnergy << std::setw(20)
                 << ensemble_property_.R2Accepted / ensemble_property_.R2Proposed;
    //       if (WriteRN) (*dmcStream)
    (*dmcStream) << std::setw(20) << ensemble_property_.LivingFraction;
    // Work around for bug with deterministic scalar trace test on select compiler/architectures.
    // While WalkerControlBase appears to have exclusive ownership of the dmcStream pointer,
    // this is not actually true. Apparently it doesn't actually and can loose ownership then it is
    // either leaked or not flushed before it is destroyed.
    // \todo fix this, you don't want to flush every step since you really hope that could be very rapid.
    (*dmcStream)
        << std::endl; //'\n'; // this is definitely not a place to put an endl as that is also a signal for a flush.
  }
}

put()

bool put

(

xmlNodePtr

cur

)

Definition at line 431 of file WalkerControlBase.cpp.

References ParameterSet::add(), APP_ABORT, qmcplusplus::app_log(), WalkerControlBase::MaxCopy, WalkerControlBase::n_max_, WalkerControlBase::n_min_, ParameterSet::put(), WalkerControlBase::setMinMax(), WalkerControlBase::target_sigma_, and WalkerControlBase::use_nonblocking.

{
  int nw_target = 0, nw_max = 0;
  std::string nonblocking = "yes";
  ParameterSet params;
  params.add(target_sigma_, "sigmaBound");
  params.add(MaxCopy, "maxCopy");
  params.add(nw_target, "targetwalkers");
  params.add(nw_max, "max_walkers");
  params.add(nonblocking, "use_nonblocking");

  bool success = params.put(cur);

  // validating input
  if (nonblocking == "yes")
  {
    use_nonblocking = true;
  }
  else if (nonblocking == "no")
  {
    use_nonblocking = false;
  }
  else
  {
    APP_ABORT("WalkerControlBase::put unknown use_nonblocking option " + nonblocking);
  }

  setMinMax(nw_target, nw_max);

  app_log() << "  WalkerControlBase parameters " << std::endl;
  //app_log() << "    energyBound = " << targetEnergyBound << std::endl;
  //app_log() << "    sigmaBound = " << targetSigma << std::endl;
  app_log() << "    maxCopy = " << MaxCopy << std::endl;
  app_log() << "    Max Walkers per MPI rank " << n_max_ << std::endl;
  app_log() << "    Min Walkers per MPI rank " << n_min_ << std::endl;
  app_log() << "    Using " << (use_nonblocking ? "non-" : "") << "blocking send/recv" << std::endl;
  return true;
}

reset()

void reset ( )

virtual

reset to accumulate data

Definition at line 137 of file WalkerControlBase.cpp.

References WalkerControlBase::accumData, and WalkerControlBase::curData.

{
  std::fill(accumData.begin(), accumData.end(), 0.0);
  std::fill(curData.begin(), curData.end(), 0.0);
}

set_ensemble_property()

void set_ensemble_property ( MCDataType< FullPrecRealType > &  ensemble_property )

inline

Definition at line 160 of file WalkerControlBase.h.

References WalkerControlBase::ensemble_property_.

  {
    ensemble_property_ = ensemble_property;
  }

set_method()

void set_method ( IndexType  method )

inline

Definition at line 166 of file WalkerControlBase.h.

References WalkerControlBase::method_.

Referenced by qmcplusplus::createWalkerController().

{ method_ = method; }

setMinMax()

void setMinMax	(	int	nw_in,
		int	nmax_in
	)

Definition at line 470 of file WalkerControlBase.cpp.

References WalkerControlBase::MaxCopy, WalkerControlBase::method_, WalkerControlBase::n_max_, WalkerControlBase::n_min_, and WalkerControlBase::num_contexts_.

Referenced by qmcplusplus::createWalkerController(), and WalkerControlBase::put().

{
  if (nw_in > 0)
  {
    int npernode = nw_in / num_contexts_;
    if (method_)
    {
      n_max_ = npernode;
      n_min_ = npernode;
    }
    else
    {
      n_max_ = MaxCopy * npernode + 1;
      n_min_ = npernode / 5 + 1;
      if (nmax_in > 0)
        n_max_ = nmax_in;
    }
  }
}

setTrialEnergy()

void setTrialEnergy ( FullPrecRealType  et )

inline

set the trial energy

Definition at line 105 of file WalkerControlBase.h.

References WalkerControlBase::trialEnergy.

{ trialEnergy = et; }

setWalkerID()

void setWalkerID

(

MCWalkerConfiguration &

walkers

)

start controller and initialize the IDs of walkers

Todo:

remove when legacy is dropped

Definition at line 83 of file WalkerControlBase.cpp.

References WalkerControlBase::MyContext, WalkerControlBase::num_contexts_, WalkerControlBase::NumWalkersCreated, WalkerControlBase::start(), qmcplusplus::walker, and qmcplusplus::hdf::walkers.

{
  start(); //do the normal start
  for (const auto& walker : walkers)
  {
    if (walker->getWalkerID() == 0)
    {
      walker->setWalkerID((++NumWalkersCreated) * num_contexts_ + MyContext);
      walker->setParentID(walker->getWalkerID());
    }
  }
}

sortWalkers()

int sortWalkers

(

MCWalkerConfiguration &

W

)

legacy: sort Walkers between good and bad and prepare branching

evaluate curData and mark the bad/good walkers.

not a sort changes internal state of walkers to copy and how many of each copy

Each good walker has a counter registering the number of copies needed to be generated from this walker. Bad walkers will be either recycled or removed later.

Definition at line 223 of file WalkerControlBase.cpp.

References WalkerControlBase::B_ENERGY_INDEX, WalkerControlBase::B_WGT_INDEX, WalkerControlBase::bad_w, WalkerControlBase::curData, qmcplusplus::Units::charge::e, WalkerControlBase::ENERGY_INDEX, WalkerControlBase::ENERGY_SQ_INDEX, WalkerControlBase::EREF_INDEX, WalkerControlBase::FNSIZE_INDEX, WalkerControlBase::good_w, WalkerControlBase::MaxCopy, omptarget::min(), WalkerControlBase::ncopy_w, WalkerControlBase::NumWalkers, WalkerControlBase::R2ACCEPTED_INDEX, WalkerControlBase::R2PROPOSED_INDEX, WalkerControlBase::RNONESIZE_INDEX, WalkerControlBase::RNSIZE_INDEX, qmcplusplus::walker, WalkerControlBase::WALKERSIZE_INDEX, and WalkerControlBase::WEIGHT_INDEX.

Referenced by WalkerControlMPI::branch(), and WalkerControlBase::branch().

{
  std::vector<std::unique_ptr<Walker_t>> good_rn;
  std::vector<int> ncopy_rn;
  NumWalkers = 0;
  FullPrecRealType esum = 0.0, e2sum = 0.0, wsum = 0.0, ecum = 0.0, besum = 0.0, bwgtsum = 0.0;
  FullPrecRealType r2_accepted = 0.0, r2_proposed = 0.0;
  int nrn(0), ncr(0);
  for (auto& walker : W)
  {
    const int nc = std::min(static_cast<int>(walker->Multiplicity), MaxCopy);
    if (nc == 0)
      ncr++;
    r2_accepted += walker->Properties(WP::R2ACCEPTED);
    r2_proposed += walker->Properties(WP::R2PROPOSED);
    FullPrecRealType e(walker->Properties(WP::LOCALENERGY));
    FullPrecRealType wgt = (walker->Weight);
    esum += wgt * e;
    e2sum += wgt * e * e;
    wsum += wgt;
    ecum += e;
    if (nc)
    {
      NumWalkers += nc;
      good_w.push_back(std::move(walker));
      ncopy_w.push_back(nc - 1);
    }
    else
      bad_w.push_back(std::move(walker));
  }
  //temp is an array to perform reduction operations
  std::fill(curData.begin(), curData.end(), 0.0);
  //update curData
  curData[ENERGY_INDEX]     = esum;
  curData[ENERGY_SQ_INDEX]  = e2sum;
  curData[WALKERSIZE_INDEX] = W.getActiveWalkers();
  curData[WEIGHT_INDEX]     = wsum;
  curData[EREF_INDEX]       = ecum;
  curData[R2ACCEPTED_INDEX] = r2_accepted;
  curData[R2PROPOSED_INDEX] = r2_proposed;
  // This is really an integral type but is implicitly converted
  curData[FNSIZE_INDEX] = good_w.size();
  // This is really an integral type but is implicitly converted
  curData[RNONESIZE_INDEX] = ncr;
  // This is really an integral type but is implicitly converted
  curData[RNSIZE_INDEX]   = nrn;
  curData[B_ENERGY_INDEX] = besum;
  curData[B_WGT_INDEX]    = bwgtsum;
  return NumWalkers;
}

start()

void start

(

)

start a block

Definition at line 60 of file WalkerControlBase.cpp.

References WalkerControlBase::dmcFname, WalkerControlBase::dmcStream, Communicate::getName(), MPIObjectBase::myComm, and WalkerControlBase::MyContext.

Referenced by WalkerControlBase::setWalkerID().

{
  if (MyContext == 0)
  {
    std::filesystem::path hname(myComm->getName());
    hname.concat(".dmc.dat");
    if (hname != dmcFname)
    {
      dmcStream = std::make_unique<std::ofstream>(hname.c_str());
      dmcStream->setf(std::ios::scientific, std::ios::floatfield);
      dmcStream->precision(10);
      (*dmcStream) << "# Index " << std::setw(20) << "LocalEnergy" << std::setw(20) << "Variance" << std::setw(20)
                   << "Weight" << std::setw(20) << "NumOfWalkers" << std::setw(20)
                   << "AvgSentWalkers"; //add the number of walkers
      (*dmcStream) << std::setw(20) << "TrialEnergy" << std::setw(20) << "DiffEff";
      //         if (WriteRN)
      (*dmcStream) << std::setw(20) << "LivingFraction";
      (*dmcStream) << std::endl;
      dmcFname = std::move(hname);
    }
  }
}

syncFutureWalkersPerRank()

static std::vector<IndexType> syncFutureWalkersPerRank ( Communicate *  comm, IndexType  n_walkers  )

static

Member Data Documentation

accumData

std::vector<FullPrecRealType> accumData

protected

any accumulated data over a block

Definition at line 203 of file WalkerControlBase.h.

Referenced by WalkerControlBase::getValue(), WalkerControlBase::reset(), and WalkerControlBase::WalkerControlBase().

bad_w

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

protected

Definition at line 207 of file WalkerControlBase.h.

Referenced by WalkerControlBase::applyNmaxNmin(), WalkerControlBase::copyWalkers(), WalkerControlBase::sortWalkers(), and WalkerControlMPI::swapWalkersSimple().

curData

std::vector<FullPrecRealType> curData

protected

any temporary data includes many ridiculous conversions of integral types to and from fp

Definition at line 205 of file WalkerControlBase.h.

Referenced by WalkerControlMPI::branch(), WalkerControlBase::doNotBranch(), WalkerControlBase::getCurrentValue(), WalkerReconfiguration::getIndexPermutation(), WalkerControlBase::measureProperties(), WalkerControlBase::reset(), WalkerControlBase::sortWalkers(), WalkerReconfigurationMPI::swapWalkers(), and WalkerControlBase::WalkerControlBase().

dmcFname

std::filesystem::path dmcFname

protected

filename for dmc.dat

Definition at line 191 of file WalkerControlBase.h.

Referenced by WalkerControlBase::start().

dmcStream

std::unique_ptr<std::ofstream> dmcStream

protected

file to save energy histogram

Definition at line 193 of file WalkerControlBase.h.

Referenced by WalkerControlBase::measureProperties(), and WalkerControlBase::start().

ensemble_property_

MCDataType<FullPrecRealType> ensemble_property_

protected

ensemble properties

Definition at line 214 of file WalkerControlBase.h.

Referenced by WalkerReconfiguration::branch(), WalkerReconfigurationMPI::branch(), WalkerControlMPI::branch(), WalkerControlBase::branch(), WalkerControlBase::doNotBranch(), WalkerControlBase::get_ensemble_property(), WalkerControlBase::measureProperties(), and WalkerControlBase::set_ensemble_property().

FairOffSet

std::vector<int> FairOffSet

protected

offset of the particle index for a fair distribution

Definition at line 188 of file WalkerControlBase.h.

Referenced by WalkerControlMPI::branch(), WalkerControlMPI::swapWalkersSimple(), and WalkerControlBase::WalkerControlBase().

good_w

std::vector<std::unique_ptr<Walker_t> > good_w

protected

temporary storage for good and bad walkers

Definition at line 207 of file WalkerControlBase.h.

Referenced by WalkerControlBase::applyNmaxNmin(), WalkerControlBase::copyWalkers(), WalkerControlBase::sortWalkers(), and WalkerControlMPI::swapWalkersSimple().

MaxCopy

IndexType MaxCopy

protected

maximum copy per walker

Definition at line 176 of file WalkerControlBase.h.

Referenced by WalkerControlBase::doNotBranch(), WalkerControlBase::put(), WalkerControlBase::setMinMax(), and WalkerControlBase::sortWalkers().

method_

IndexType method_

protected

id for the method

Definition at line 170 of file WalkerControlBase.h.

Referenced by WalkerControlBase::get_method(), WalkerControlBase::set_method(), WalkerControlBase::setMinMax(), and WalkerControlBase::WalkerControlBase().

MyContext

IndexType MyContext

protected

context id

Definition at line 197 of file WalkerControlBase.h.

Referenced by WalkerControlBase::applyNmaxNmin(), WalkerControlMPI::branch(), WalkerControlBase::copyWalkers(), WalkerReconfiguration::getIndexPermutation(), WalkerReconfigurationMPI::recvWalkers(), WalkerReconfigurationMPI::sendWalkers(), WalkerControlBase::setWalkerID(), WalkerControlBase::start(), WalkerReconfigurationMPI::swapWalkers(), WalkerControlMPI::swapWalkersSimple(), and WalkerControlBase::WalkerControlBase().

n_max_

IndexType n_max_

protected

maximum number of walkers

Definition at line 174 of file WalkerControlBase.h.

Referenced by WalkerControlBase::applyNmaxNmin(), WalkerControlBase::get_n_max(), WalkerControlBase::put(), and WalkerControlBase::setMinMax().

n_min_

IndexType n_min_

protected

minimum number of walkers

Definition at line 172 of file WalkerControlBase.h.

Referenced by WalkerControlBase::applyNmaxNmin(), WalkerControlBase::get_n_min(), WalkerControlBase::put(), and WalkerControlBase::setMinMax().

ncopy_w

std::vector<int> ncopy_w

protected

temporary storage for copy counters

Definition at line 209 of file WalkerControlBase.h.

Referenced by WalkerControlBase::applyNmaxNmin(), WalkerControlBase::copyWalkers(), WalkerControlBase::sortWalkers(), WalkerReconfigurationMPI::swapWalkers(), and WalkerControlMPI::swapWalkersSimple().

num_contexts_

IndexType num_contexts_

protected

number of contexts

Definition at line 199 of file WalkerControlBase.h.

Referenced by WalkerControlBase::applyNmaxNmin(), WalkerControlMPI::branch(), WalkerControlBase::copyWalkers(), WalkerControlBase::get_num_contexts(), WalkerReconfiguration::getIndexPermutation(), WalkerControlBase::measureProperties(), WalkerReconfigurationMPI::recvWalkers(), WalkerReconfigurationMPI::sendWalkers(), WalkerControlBase::setMinMax(), WalkerControlBase::setWalkerID(), WalkerReconfigurationMPI::swapWalkers(), WalkerControlMPI::swapWalkersSimple(), and WalkerControlBase::WalkerControlBase().

NumPerRank

std::vector<int> NumPerRank

protected

number of particle per rank

Definition at line 184 of file WalkerControlBase.h.

Referenced by WalkerControlBase::applyNmaxNmin(), WalkerControlMPI::branch(), WalkerControlBase::branch(), WalkerControlMPI::swapWalkersSimple(), and WalkerControlBase::WalkerControlBase().

NumWalkers

IndexType NumWalkers

protected

current number of walkers per processor

Definition at line 178 of file WalkerControlBase.h.

Referenced by WalkerControlMPI::branch(), and WalkerControlBase::sortWalkers().

NumWalkersCreated

IndexType NumWalkersCreated

protected

Number of walkers created by this rank.

Definition at line 195 of file WalkerControlBase.h.

Referenced by WalkerReconfiguration::getIndexPermutation(), WalkerReconfigurationMPI::recvWalkers(), WalkerControlBase::setWalkerID(), and WalkerReconfigurationMPI::swapWalkers().

OffSet

std::vector<int> OffSet

protected

offset of the particle index

Definition at line 186 of file WalkerControlBase.h.

Referenced by WalkerControlBase::WalkerControlBase().

SwapMode

IndexType SwapMode

protected

0 is default

Definition at line 201 of file WalkerControlBase.h.

Referenced by WalkerControlMPI::WalkerControlMPI(), WalkerReconfiguration::WalkerReconfiguration(), and WalkerReconfigurationMPI::WalkerReconfigurationMPI().

target_sigma_

FullPrecRealType target_sigma_

protected

target sigma to limit fluctuations of the trial energy

Definition at line 182 of file WalkerControlBase.h.

Referenced by WalkerControlBase::get_target_sigma(), and WalkerControlBase::put().

trialEnergy

FullPrecRealType trialEnergy

protected

trial energy energy

Definition at line 180 of file WalkerControlBase.h.

Referenced by WalkerControlBase::doNotBranch(), WalkerControlBase::measureProperties(), and WalkerControlBase::setTrialEnergy().

use_nonblocking

bool use_nonblocking

protected

Use non-blocking isend/irecv.

Definition at line 211 of file WalkerControlBase.h.

Referenced by WalkerControlBase::put(), and WalkerControlMPI::swapWalkersSimple().

---

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

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