SimpleFixedNodeBranch Struct Reference

Manages the state of QMC sections and handles population control for DMCs. More...

Inheritance diagram for SimpleFixedNodeBranch:

Collaboration diagram for SimpleFixedNodeBranch:

Classes
struct	VParams
	controlling parameters of full precision real type More...

Public Types
enum	{   B_DMC = 0, B_DMCSTAGE = 1, B_POPCONTROL = 2, B_USETAUEFF = 3,   B_CLEARHISTORY = 4, B_KILLNODES = 5, B_RESTART = 6, B_RMC = 7,   B_RMCSTAGE = 8, B_MODE_MAX = 10 }
enum	{   B_WARMUPSTEPS = 0, B_ENERGYUPDATEINTERVAL = 1, B_COUNTER = 2, B_TARGETWALKERS = 3,   B_MAXWALKERS = 4, B_MINWALKERS = 5, B_BRANCHINTERVAL = 6, B_IPARAM_MAX = 8 }
enum	SimpleBranchVectorParameter {   TAU = 0, TAUEFF, ETRIAL, EREF,   ENOW, BRANCHMAX, BRANCHCUTOFF, BRANCHFILTER,   SIGMA2, ACC_ENERGY, ACC_SAMPLES, FEEDBACK,   FILTERSCALE, VPARAM_MAX = 17 }
	enum for vParam More...
using	ThisType = SimpleFixedNodeBranch
using	MCPWalker = Walker< QMCTraits, PtclOnLatticeTraits >
using	BranchModeType = std::bitset< B_MODE_MAX >
	booleans to set the branch modes More...
using	IParamType = TinyVector< int, B_IPARAM_MAX >
	input parameters of integer types More...
using	SBVP = SimpleBranchVectorParameter
using	VParamType = VParams< SBVP >
Public Types inherited from QMCTraits
enum	{ DIM = OHMMS_DIM, DIM_VGL = OHMMS_DIM + 2 }
using	QTBase = QMCTypes< OHMMS_PRECISION, DIM >
using	QTFull = QMCTypes< OHMMS_PRECISION_FULL, DIM >
using	RealType = QTBase::RealType
using	ComplexType = QTBase::ComplexType
using	ValueType = QTBase::ValueType
using	PosType = QTBase::PosType
using	GradType = QTBase::GradType
using	TensorType = QTBase::TensorType
using	IndexType = OHMMS_INDEXTYPE
	define other types More...
using	FullPrecRealType = QTFull::RealType
using	FullPrecValueType = QTFull::ValueType
using	PropertySetType = RecordNamedProperty< FullPrecRealType >
	define PropertyList_t More...
using	PtclGrpIndexes = std::vector< std::pair< int, int > >

Public Member Functions
	SimpleFixedNodeBranch (RealType tau, int nideal)
	Constructor. More...
	SimpleFixedNodeBranch (const SimpleFixedNodeBranch &abranch)
	copy constructor More...
	~SimpleFixedNodeBranch ()
bool	phaseChanged (RealType psi0) const
void	advanceQMCCounter ()
	increment QMCCounter More...
void	regressQMCCounter ()
EstimatorManagerBase *	getEstimatorManager ()
	get the EstimatorManager More...
void	setEstimatorManager (std::unique_ptr< EstimatorManagerBase > est)
	set the EstimatorManager More...
int	initWalkerController (MCWalkerConfiguration &mcwc, bool fixW, bool killwalker)
	initialize the WalkerController More...
void	initReptile (MCWalkerConfiguration &w)
	initialize reptile stats More...
void	checkParameters (MCWalkerConfiguration &w)
	determine trial and reference energies More...
RealType	branchWeightBare (RealType enew, RealType eold) const
	return the bare branch weight More...
RealType	branchWeight (FullPrecRealType enew, FullPrecRealType eold) const
	return the bare branch weight with a filtering using an energy window More...
RealType	symLinkAction (RealType logGf, RealType logGb, RealType enew, RealType eold) const
RealType	symLinkActionBare (RealType logGf, RealType logGb, RealType enew, RealType eold) const
RealType	DMCLinkAction (RealType enew, RealType eold) const
RealType	branchWeight (RealType enew, RealType eold, RealType scnew, RealType scold) const
	return the branch weight according to JCP1993 Umrigar et al. More...
RealType	branchWeight (RealType enew, RealType eold, RealType scnew, RealType scold, RealType p) const
	return the branch weight according to JCP1993 Umrigar et al. More...
RealType	branchWeightTau (RealType enew, RealType eold, RealType scnew, RealType scold, RealType taueff)
	return the branch weight according to JCP1993 Umrigar et al. More...
RealType	getEref () const
RealType	getEtrial () const
RealType	getTau () const
RealType	getTauEff () const
void	branch (int iter, MCWalkerConfiguration &w)
	perform branching More...
void	collect (int iter, MCWalkerConfiguration &w)
	update RMC counters and running averages. More...
void	flush (int counter)
	restart averaging More...
void	reset ()
	reset the internal parameters More...
int	resetRun (xmlNodePtr cur)
	reset the internal parameters More...
bool	put (xmlNodePtr cur)
	Parse the xml file for parameters. More...
void	write (const std::string &fname, bool overwrite=true)
	write the state More...
void	read (const std::string &fname)
void	registerParameters ()
	create map between the parameter name and variables More...
void	start (const std::string &froot, bool append=false)
	start a run More...
void	finalize (MCWalkerConfiguration &w)
	finalize the simulation More...

Public Attributes
BranchModeType	BranchMode
IParamType	iParam
VParamType	vParam
int	ToDoSteps
	number of remaning steps for a specific tasks More...
FullPrecRealType	logN
	Feed*log(N) More...
xmlNodePtr	myNode
	save xml element More...
std::unique_ptr< WalkerControlBase >	WalkerController
	WalkerController. More...
std::unique_ptr< WalkerControlBase >	BackupWalkerController
	Backup WalkerController for mixed DMC. More...
std::unique_ptr< EstimatorManagerBase >	MyEstimator
accumulator_set< FullPrecRealType >	EnergyHist
	a simple accumulator for energy More...
accumulator_set< FullPrecRealType >	VarianceHist
	a simple accumulator for variance More...
accumulator_set< RealType >	R2Accepted
	a simple accumulator for energy More...
accumulator_set< RealType >	R2Proposed
	a simple accumulator for energy More...
accumulator_set< RealType >	R2Center
	a simple accumulator for reptation's center slice More...
std::string	RootName
	root name More...
std::string	branching_cutoff_scheme
	scheme of branching cutoff More...
ParameterSet	m_param
	set of parameters More...
std::vector< std::string >	sParam
	string parameters More...
FullPrecRealType	ScaleSum
	Used for the average scaling. More...
unsigned long	ScaleNum
RealType	LogJacobRef
	LogJacob. More...
std::vector< RealType >	LogNorm
	LogNorm. More...

Private Member Functions
void	setBranchCutoff (FullPrecRealType variance, FullPrecRealType targetSigma, FullPrecRealType maxSigma, int Nelec=0)
	set branch cutoff, max, filter More...

Private Attributes
std::string	debug_disable_branching_
	disable branching for debugging More...

Detailed Description

Manages the state of QMC sections and handles population control for DMCs.

Todo:

: Remove Estimator dependency, only has come dependency. Express accumulate in the actual DMC algorithm (i.e. in DMCBatched.cpp)

: Remove duplicate reading of Driver XML section with own copies of input parameters.

: Rename, it is the only branching class so its name is too much

: Use normal types for data members, don't be clever, the parameter enums violate KISS and make debugging annoying

: Remove as much state as possible.

QMCDriver object owns a SimpleFixedNodeBranch to keep track of the progress of a qmc section. It implements several methods to control the population and trial energy during a DMC and evaluate the properties of a population, e.g., energy, variance, population etc. It owns WalkerController (pointer to a WalkerControlBase object) which manages the population (killing and duplicating walkers) and load balancing among multiple MPI tasks.

See also

{http://qmcpack.cmscc.org/qmc-basics}

Steps in 'Legacy' SFNB states machine

1. Construction (gets global walker number (rank or section wide?)
2. setEstimatorManager (also makes bootstrapping SFNB state dependent on valid Communicate*)
3. put(reads driver XML node yet again)
4. setWalkerController (Maybe a WalkerController pointer is passed in)
5. InitWalkerController a. Creates walkercontroller if WalkerController is a nullptr b. If TargetWalkers isn't known aa. allreduce and updates MCMW globalWalkers. bb. resets walker offsets cc. sets target walkers to whatever current total active walkers is. c. resets WalkerController d. If not a restart aa. saves fixW and killWalker to internal params, otherwise just discards. bb. updates SFNB copy of MAX/MINWALKRS from walker controller, these were set in constructer but I guess thats ony if this is a restart e. setWalkerId aa. call start()
   1. Which calls reset which crucially calculates and update logN state. bb. updates all the walker id's of walkers in MCWC.
6. checkParameters a. getApproximateEnergyVariance from SFNB's estimator b. set ETrial, EREF, SIGMA2 from estimator c. clear EnergyHist and VarianceHist

Finally branch can be called! It will be called once each step.

1. call branch (iter and MCMW) a. Not first iter during warmup then call WalkerController branch. else call WC doNotBranch, returns pop_now b. copy a bunch a state from WC to SFNB (should be with respect to pop_now - number of released nodes) c. If using taueff update that based on acceptance ration and current tau. d. If not warmup calculate ETRIAL based on EREF and feedback * log(TargetWalkers) - log(pop_now) e. set WC's TrialEnergy d. multiply walkers.Colelctables *= the inverse weight. f. call SFNB's estimator accumilator on MCWC

Definition at line 99 of file SimpleFixedNodeBranch.h.

Member Typedef Documentation

BranchModeType

using BranchModeType = std::bitset<B_MODE_MAX>

booleans to set the branch modes

Since

2008-05-05

Definition at line 133 of file SimpleFixedNodeBranch.h.

IParamType

using IParamType = TinyVector<int, B_IPARAM_MAX>

input parameters of integer types

Since

2008-05-05

Definition at line 164 of file SimpleFixedNodeBranch.h.

MCPWalker

using MCPWalker = Walker<QMCTraits, PtclOnLatticeTraits>

Definition at line 102 of file SimpleFixedNodeBranch.h.

SBVP

using SBVP = SimpleBranchVectorParameter

Definition at line 189 of file SimpleFixedNodeBranch.h.

ThisType

using ThisType = SimpleFixedNodeBranch

Definition at line 101 of file SimpleFixedNodeBranch.h.

VParamType

using VParamType = VParams<SBVP>

Definition at line 202 of file SimpleFixedNodeBranch.h.

Member Enumeration Documentation

anonymous enum

anonymous enum

enum for booleans

Since

2008-05-05

Enumerator
B_DMC	1 for dmc, 0 for anything else
B_DMCSTAGE	1 for main, 0 for wamrup
B_POPCONTROL	1 for the standard dmc, 0 for the comb method
B_USETAUEFF	1 to use taueff accordning to JCP 93, 0 to use tau
B_CLEARHISTORY	1 to clear the history
B_KILLNODES	1 to kill walkers when a node crossing is detected
B_RESTART	1 if restarting
B_RMC	1 for rmc, 0 for anything else
B_RMCSTAGE	1 for main, 0 for warmup
B_MODE_MAX	size of BranchMode

Definition at line 107 of file SimpleFixedNodeBranch.h.

  {
    B_DMC = 0          /**< 1 for dmc, 0 for anything else */
    ,
    B_DMCSTAGE = 1     /**< 1 for main, 0 for wamrup  */
    ,
    B_POPCONTROL = 2   /**< 1 for the standard dmc, 0 for the comb method */
    ,
    B_USETAUEFF = 3    /**< 1 to use taueff accordning to JCP 93, 0 to use tau */
    ,
    B_CLEARHISTORY = 4 /**< 1 to clear the history */
    ,
    B_KILLNODES = 5    /**< 1 to kill walkers when a node crossing is detected */
    ,
    B_RESTART = 6      /**< 1 if restarting */
    ,
    B_RMC = 7          /**< 1 for rmc, 0 for anything else */
    ,
    B_RMCSTAGE = 8     /**< 1 for main, 0 for warmup */
    ,
    B_MODE_MAX = 10    /**< size of BranchMode */
  };

anonymous enum

anonymous enum

enum for iParam std::bitset<B_IPARAM_MAX>

Since

2008-05-05

When introducing a new iParam, check if B_IPARAM_MAX is sufficiently large. Use multiples of 8 Why? Much easier to use bool flags. Are these ever serialized?

Enumerator
B_WARMUPSTEPS	warmup steps, valid when BranchMode[D_DMCSTAGE] == 0
B_ENERGYUPDATEINTERVAL	frequency of the trial energy updates, default 1
B_COUNTER	counter for tracking object state
B_TARGETWALKERS	target total number of walkers per mpi group
B_MAXWALKERS	maximum number of walkers per node
B_MINWALKERS	minimum number of walkers per node
B_BRANCHINTERVAL	interval between branch, see population control
B_IPARAM_MAX	size of iParam

Definition at line 142 of file SimpleFixedNodeBranch.h.

  {
    B_WARMUPSTEPS = 0          /**< warmup steps, valid when BranchMode[D_DMCSTAGE] == 0 */
    ,
    B_ENERGYUPDATEINTERVAL = 1 /**< frequency of the trial energy updates, default 1 */
    ,
    B_COUNTER = 2              /**< counter for tracking object state */
    ,
    B_TARGETWALKERS = 3        /**< target total number of walkers per mpi group */
    ,
    B_MAXWALKERS = 4           /**< maximum number of walkers per node */
    ,
    B_MINWALKERS = 5           /**< minimum number of walkers per node */
    ,
    B_BRANCHINTERVAL = 6       /**< interval between branch, see population control */
    ,
    B_IPARAM_MAX = 8           /**< size of iParam */
  };

SimpleBranchVectorParameter

enum SimpleBranchVectorParameter

strong

enum for vParam

Easy serialization is a relatively minor concern compared to the annoyance this causes elsewhere.

Enumerator
TAU
TAUEFF
ETRIAL
EREF
ENOW
BRANCHMAX
BRANCHCUTOFF
BRANCHFILTER
SIGMA2
ACC_ENERGY
ACC_SAMPLES
FEEDBACK
FILTERSCALE
VPARAM_MAX

Definition at line 172 of file SimpleFixedNodeBranch.h.

  {
    TAU = 0,
    TAUEFF,
    ETRIAL,
    EREF,
    ENOW,
    BRANCHMAX,
    BRANCHCUTOFF,
    BRANCHFILTER,
    SIGMA2,
    ACC_ENERGY,
    ACC_SAMPLES,
    FEEDBACK,
    FILTERSCALE,
    VPARAM_MAX = 17 // four extra, why? Sloppy or undocumented hack?
  };

Constructor & Destructor Documentation

SimpleFixedNodeBranch() [1/2]

SimpleFixedNodeBranch	(	RealType	tau,
		int	nideal
	)

Constructor.

Definition at line 45 of file SimpleFixedNodeBranch.cpp.

References SimpleFixedNodeBranch::B_BRANCHINTERVAL, SimpleFixedNodeBranch::B_CLEARHISTORY, SimpleFixedNodeBranch::B_COUNTER, SimpleFixedNodeBranch::B_DMCSTAGE, SimpleFixedNodeBranch::B_ENERGYUPDATEINTERVAL, SimpleFixedNodeBranch::B_KILLNODES, SimpleFixedNodeBranch::B_MAXWALKERS, SimpleFixedNodeBranch::B_MINWALKERS, SimpleFixedNodeBranch::B_POPCONTROL, SimpleFixedNodeBranch::B_TARGETWALKERS, SimpleFixedNodeBranch::B_USETAUEFF, SimpleFixedNodeBranch::B_WARMUPSTEPS, SimpleFixedNodeBranch::branching_cutoff_scheme, SimpleFixedNodeBranch::BranchMode, qmcplusplus::DUMMYOPT, qmcplusplus::Units::charge::e, SimpleFixedNodeBranch::FEEDBACK, SimpleFixedNodeBranch::FILTERSCALE, SimpleFixedNodeBranch::iParam, SimpleFixedNodeBranch::R2Accepted, SimpleFixedNodeBranch::R2Proposed, SimpleFixedNodeBranch::registerParameters(), SimpleFixedNodeBranch::reset(), SimpleFixedNodeBranch::sParam, SimpleFixedNodeBranch::TAU, SimpleFixedNodeBranch::TAUEFF, and SimpleFixedNodeBranch::vParam.

{
  BranchMode.set(B_DMCSTAGE, 0);     //warmup stage
  BranchMode.set(B_POPCONTROL, 1);   //use standard DMC
  BranchMode.set(B_USETAUEFF, 1);    //use taueff
  BranchMode.set(B_CLEARHISTORY, 0); //clear history and start with the current average
  BranchMode.set(B_KILLNODES, 0);    //when killing walkers at nodes etrial is updated differently
  vParam.fill(1.0);
  vParam[SBVP::TAU]         = tau;
  vParam[SBVP::TAUEFF]      = tau;
  vParam[SBVP::FEEDBACK]    = 1.0;
  vParam[SBVP::FILTERSCALE] = 10;
  R2Accepted(1.0e-10);
  R2Proposed(1.0e-10);
  //set the default values for integer parameters
  iParam[B_WARMUPSTEPS]          = 200;
  iParam[B_ENERGYUPDATEINTERVAL] = 1;
  iParam[B_BRANCHINTERVAL]       = 1;
  iParam[B_TARGETWALKERS]        = 0;
  iParam[B_MAXWALKERS]           = nideal;
  iParam[B_MINWALKERS]           = nideal;
  iParam[B_COUNTER]              = -1;
  //default is no
  sParam.resize(DUMMYOPT, "no");
  //default is classic
  branching_cutoff_scheme = "classic";
  registerParameters();
  reset();
}

SimpleFixedNodeBranch() [2/2]

SimpleFixedNodeBranch

(

const SimpleFixedNodeBranch &

abranch

)

copy constructor

Copy only selected data members and WalkerController is never copied.

Definition at line 79 of file SimpleFixedNodeBranch.cpp.

References SimpleFixedNodeBranch::registerParameters(), and SimpleFixedNodeBranch::reset().

    : BranchMode(abranch.BranchMode),
      iParam(abranch.iParam),
      vParam(abranch.vParam),
      branching_cutoff_scheme(abranch.branching_cutoff_scheme),
      sParam(abranch.sParam)
{
  registerParameters();
  reset();
}

~SimpleFixedNodeBranch()

~SimpleFixedNodeBranch ( )

default

Member Function Documentation

advanceQMCCounter()

void advanceQMCCounter ( )

inline

increment QMCCounter

QMCCounter is the number of times any QMC section is processed.

Definition at line 274 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::B_COUNTER, and SimpleFixedNodeBranch::iParam.

Referenced by qmcplusplus::TEST_CASE().

{ iParam[B_COUNTER]++; }

branch()

void branch	(	int	iter,
		MCWalkerConfiguration &	w
	)

perform branching

Parameters

iter	current step
w	Walker configuration

Definition at line 281 of file SimpleFixedNodeBranch.cpp.

References qmcplusplus::app_log(), SimpleFixedNodeBranch::B_DMCSTAGE, SimpleFixedNodeBranch::B_ENERGYUPDATEINTERVAL, SimpleFixedNodeBranch::B_KILLNODES, SimpleFixedNodeBranch::B_POPCONTROL, SimpleFixedNodeBranch::B_USETAUEFF, SimpleFixedNodeBranch::B_WARMUPSTEPS, SimpleFixedNodeBranch::BackupWalkerController, SimpleFixedNodeBranch::BRANCHCUTOFF, SimpleFixedNodeBranch::BRANCHMAX, SimpleFixedNodeBranch::BranchMode, accumulator_set< T, typename >::clear(), SimpleFixedNodeBranch::debug_disable_branching_, SimpleFixedNodeBranch::EnergyHist, SimpleFixedNodeBranch::ENOW, SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::ETRIAL, SimpleFixedNodeBranch::FEEDBACK, SimpleFixedNodeBranch::iParam, qmcplusplus::log(), SimpleFixedNodeBranch::logN, accumulator_set< T, typename >::mean(), qmcplusplus::MIXDMCOPT, SimpleFixedNodeBranch::MyEstimator, SimpleFixedNodeBranch::R2Accepted, SimpleFixedNodeBranch::R2Proposed, accumulator_set< T, typename >::result(), SimpleFixedNodeBranch::setBranchCutoff(), SimpleFixedNodeBranch::SIGMA2, SimpleFixedNodeBranch::sParam, SimpleFixedNodeBranch::TAU, SimpleFixedNodeBranch::TAUEFF, SimpleFixedNodeBranch::ToDoSteps, SimpleFixedNodeBranch::VarianceHist, SimpleFixedNodeBranch::vParam, SimpleFixedNodeBranch::WalkerController, and qmcplusplus::hdf::walkers.

{
  //collect the total weights and redistribute the walkers accordingly, using a fixed tolerance

  FullPrecRealType pop_now;
  if (debug_disable_branching_ == "no" && (BranchMode[B_DMCSTAGE] || iter))
    pop_now = WalkerController->branch(iter, walkers, 0.1);
  else
    pop_now = WalkerController->doNotBranch(iter, walkers); //do not branch for the first step of a warmup

  //population for trial energy modification should not include any released node walkers.
  pop_now -= WalkerController->get_ensemble_property().RNSamples;
  //current energy
  vParam[SBVP::ENOW] = WalkerController->get_ensemble_property().Energy;
  VarianceHist(WalkerController->get_ensemble_property().Variance);
  R2Accepted(WalkerController->get_ensemble_property().R2Accepted);
  R2Proposed(WalkerController->get_ensemble_property().R2Proposed);
  //PopHist(pop_now);
  vParam[SBVP::EREF] = EnergyHist.mean(); //current mean
  if (BranchMode[B_USETAUEFF])
    vParam[SBVP::TAUEFF] = vParam[SBVP::TAU] * R2Accepted.result() / R2Proposed.result();

  if (BranchMode[B_KILLNODES])
    EnergyHist(vParam[SBVP::ENOW] -
               std::log(WalkerController->get_ensemble_property().LivingFraction) / vParam[SBVP::TAUEFF]);
  else
    EnergyHist(vParam[SBVP::ENOW]);

  if (BranchMode[B_DMCSTAGE]) // main stage
  {
    if (BranchMode[B_POPCONTROL])
    {
      if (ToDoSteps > 0)
        --ToDoSteps;
      else
      {
        vParam[SBVP::ETRIAL] = vParam[SBVP::EREF] + vParam[SBVP::FEEDBACK] * (logN - std::log(pop_now));
        ToDoSteps            = iParam[B_ENERGYUPDATEINTERVAL] - 1;
      }
    }
    else
      vParam[SBVP::ETRIAL] = vParam[SBVP::EREF];
  }
  else //warmup
  {
    if (BranchMode[B_USETAUEFF])
      vParam[SBVP::TAUEFF] = vParam[SBVP::TAU] * R2Accepted.result() / R2Proposed.result();
    if (BranchMode[B_POPCONTROL])
    {
      //RealType emix=((iParam[B_WARMUPSTEPS]-ToDoSteps)<100)?(0.25*vParam[SBVP::EREF]+0.75*vParam[SBVP::ENOW]):vParam[SBVP::EREF];
      //vParam[SBVP::ETRIAL]=emix+Feedback*(logN-std::log(pop_now));
      //vParam[SBVP::ETRIAL]=vParam[SBVP::EREF]+Feedback*(logN-std::log(pop_now));
      if (BranchMode[B_KILLNODES])
        vParam[SBVP::ETRIAL] = (0.00 * vParam[SBVP::EREF] + 1.0 * vParam[SBVP::ENOW]) +
            vParam[SBVP::FEEDBACK] * (logN - std::log(pop_now)) -
            std::log(WalkerController->get_ensemble_property().LivingFraction) / vParam[SBVP::TAU];
      else
        vParam[SBVP::ETRIAL] = vParam[SBVP::ENOW] + (logN - std::log(pop_now)) / vParam[SBVP::TAU];
    }
    else
      vParam[SBVP::ETRIAL] = vParam[SBVP::EREF];
    --ToDoSteps;
    if (ToDoSteps == 0) //warmup is done
    {
      vParam[SBVP::SIGMA2] = VarianceHist.mean();
      setBranchCutoff(vParam[SBVP::SIGMA2], WalkerController->get_target_sigma(), 10, walkers.R.size());
      app_log() << "\n Warmup is completed after " << iParam[B_WARMUPSTEPS] << std::endl;
      if (BranchMode[B_USETAUEFF])
        app_log() << "\n  TauEff     = " << vParam[SBVP::TAUEFF]
                  << "\n TauEff/Tau = " << vParam[SBVP::TAUEFF] / vParam[SBVP::TAU];
      else
        app_log() << "\n  TauEff proposed   = " << vParam[SBVP::TAUEFF] * R2Accepted.result() / R2Proposed.result();
      app_log() << "\n  Etrial     = " << vParam[SBVP::ETRIAL] << std::endl;
      app_log() << " Running average of energy = " << EnergyHist.mean() << std::endl;
      app_log() << "                  Variance = " << vParam[SBVP::SIGMA2] << std::endl;
      app_log() << "branch cutoff = " << vParam[SBVP::BRANCHCUTOFF] << " " << vParam[SBVP::BRANCHMAX] << std::endl;
      ToDoSteps             = iParam[B_ENERGYUPDATEINTERVAL] - 1;
      iParam[B_WARMUPSTEPS] = 0;
      BranchMode.set(B_DMCSTAGE, 1); //set BranchModex to main stage
      //reset the histogram
      EnergyHist.clear();
      EnergyHist(vParam[SBVP::ENOW]);
      if (sParam[MIXDMCOPT] == "yes")
      {
        app_log() << "Switching to DMC with fluctuating populations" << std::endl;
        BranchMode.set(B_POPCONTROL, 1); //use standard DMC
        WalkerController       = std::move(BackupWalkerController);
        BackupWalkerController = 0;
        vParam[SBVP::ETRIAL]   = vParam[SBVP::EREF];
        app_log() << "  Etrial     = " << vParam[SBVP::ETRIAL] << std::endl;
        WalkerController->start();
      }
      //This is not necessary
      //EnergyHist(DMCEnergyHist.mean());
    }
  }
  WalkerController->setTrialEnergy(vParam[SBVP::ETRIAL]);
  //accumulate collectables and energies for scalar.dat
  FullPrecRealType wgt_inv = WalkerController->get_num_contexts() / WalkerController->get_ensemble_property().Weight;
  walkers.Collectables *= wgt_inv;
  MyEstimator->accumulate(walkers);
}

branchWeight() [1/3]

RealType branchWeight ( FullPrecRealType  enew, FullPrecRealType  eold  ) const

inline

return the bare branch weight with a filtering using an energy window

Cutoff values are set by the variance

Definition at line 317 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::BRANCHCUTOFF, SimpleFixedNodeBranch::BRANCHFILTER, SimpleFixedNodeBranch::BRANCHMAX, SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::ETRIAL, qmcplusplus::exp(), SimpleFixedNodeBranch::TAUEFF, and SimpleFixedNodeBranch::vParam.

Referenced by DMCUpdateAllWithRejection::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), and DMCUpdateAllWithKill::advanceWalker().

  {
    FullPrecRealType taueff_ = vParam[SBVP::TAUEFF] * 0.5;
    FullPrecRealType x       = std::max(vParam[SBVP::EREF] - enew, vParam[SBVP::EREF] - eold);
    if (x > vParam[SBVP::BRANCHMAX])
      taueff_ = 0.0;
    else if (x > vParam[SBVP::BRANCHCUTOFF])
      taueff_ *= (1.0 - (x - vParam[SBVP::BRANCHCUTOFF]) * vParam[SBVP::BRANCHFILTER]);
    return std::exp(taueff_ * (vParam[SBVP::ETRIAL] * 2.0 - enew - eold));
  }

branchWeight() [2/3]

RealType branchWeight ( RealType  enew, RealType  eold, RealType  scnew, RealType  scold  ) const

inline

return the branch weight according to JCP1993 Umrigar et al.

Appendix A p=1, q=0

Parameters

enew	new energy
eold	old energy
scnew
scold

Definition at line 367 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::ETRIAL, qmcplusplus::exp(), SimpleFixedNodeBranch::TAUEFF, and SimpleFixedNodeBranch::vParam.

  {
    FullPrecRealType s1 = (vParam[SBVP::ETRIAL] - vParam[SBVP::EREF]) + (vParam[SBVP::EREF] - enew) * scnew;
    FullPrecRealType s0 = (vParam[SBVP::ETRIAL] - vParam[SBVP::EREF]) + (vParam[SBVP::EREF] - eold) * scold;
    return std::exp(vParam[SBVP::TAUEFF] * 0.5 * (s1 + s0));
  }

branchWeight() [3/3]

RealType branchWeight ( RealType  enew, RealType  eold, RealType  scnew, RealType  scold, RealType  p  ) const

inline

return the branch weight according to JCP1993 Umrigar et al.

Appendix A

Parameters

enew	new energy
eold	old energy
scnew
scold
p	acceptance ratio

Definition at line 381 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::ETRIAL, qmcplusplus::exp(), SimpleFixedNodeBranch::TAUEFF, and SimpleFixedNodeBranch::vParam.

  {
    FullPrecRealType s1 = (vParam[SBVP::ETRIAL] - vParam[SBVP::EREF]) + (vParam[SBVP::EREF] - enew) * scnew;
    FullPrecRealType s0 = (vParam[SBVP::ETRIAL] - vParam[SBVP::EREF]) + (vParam[SBVP::EREF] - eold) * scold;
    return std::exp(vParam[SBVP::TAUEFF] * (p * 0.5 * (s1 - s0) + s0));
    //return std::exp(TauEff*(p*0.5*(sp-sq)+sq));
  }

branchWeightBare()

RealType branchWeightBare ( RealType  enew, RealType  eold  ) const

inline

return the bare branch weight

This is equivalent to calling branchWeight(enew,eold,1.0,1.0)

Definition at line 308 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::ETRIAL, qmcplusplus::exp(), SimpleFixedNodeBranch::TAUEFF, and SimpleFixedNodeBranch::vParam.

  {
    return std::exp(vParam[SBVP::TAUEFF] * (vParam[SBVP::ETRIAL] - 0.5 * (enew + eold)));
  }

branchWeightTau()

RealType branchWeightTau ( RealType  enew, RealType  eold, RealType  scnew, RealType  scold, RealType  taueff  )

inline

return the branch weight according to JCP1993 Umrigar et al.

Appendix A p=1, q=0

Parameters

enew	new energy
eold	old energy
scnew
scold
taueff

Definition at line 396 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::ETRIAL, qmcplusplus::exp(), SimpleFixedNodeBranch::ScaleNum, SimpleFixedNodeBranch::ScaleSum, and SimpleFixedNodeBranch::vParam.

  {
    ScaleSum += scnew + scold;
    ScaleNum += 2;
    FullPrecRealType scavg = (ScaleNum > 10000) ? ScaleSum / (RealType)ScaleNum : 1.0;
    FullPrecRealType s1    = (vParam[SBVP::ETRIAL] - vParam[SBVP::EREF]) + (vParam[SBVP::EREF] - enew) * scnew / scavg;
    FullPrecRealType s0    = (vParam[SBVP::ETRIAL] - vParam[SBVP::EREF]) + (vParam[SBVP::EREF] - eold) * scold / scavg;
    return std::exp(taueff * 0.5 * (s1 + s0));
  }

checkParameters()

void checkParameters

(

MCWalkerConfiguration &

w

)

determine trial and reference energies

Definition at line 642 of file SimpleFixedNodeBranch.cpp.

References qmcplusplus::app_log(), SimpleFixedNodeBranch::B_DMCSTAGE, SimpleFixedNodeBranch::BranchMode, accumulator_set< T, typename >::clear(), qmcplusplus::Units::charge::e, SimpleFixedNodeBranch::EnergyHist, SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::ETRIAL, SimpleFixedNodeBranch::MyEstimator, SimpleFixedNodeBranch::SIGMA2, SimpleFixedNodeBranch::VarianceHist, and SimpleFixedNodeBranch::vParam.

{
  std::ostringstream o;
  if (!BranchMode[B_DMCSTAGE])
  {
    FullPrecRealType e, sigma2;
    MyEstimator->getApproximateEnergyVariance(e, sigma2);
    vParam[SBVP::ETRIAL] = vParam[SBVP::EREF] = e;
    vParam[SBVP::SIGMA2]                      = sigma2;
    EnergyHist.clear();
    VarianceHist.clear();
    //DMCEnergyHist.clear();
    EnergyHist(vParam[SBVP::EREF]);
    VarianceHist(vParam[SBVP::SIGMA2]);
    //DMCEnergyHist(vParam[SBVP::EREF]);
    o << "SimpleFixedNodeBranch::checkParameters " << std::endl;
    o << "  Average Energy of a population  = " << e << std::endl;
    o << "  Energy Variance = " << vParam[SBVP::SIGMA2] << std::endl;
  }
  app_log() << o.str() << std::endl;
  app_log().flush();
}

collect()

void collect	(	int	iter,
		MCWalkerConfiguration &	w
	)

update RMC counters and running averages.

Parameters

iter	the iteration
w	the walker ensemble

Definition at line 387 of file SimpleFixedNodeBranch.cpp.

References qmcplusplus::app_log(), SimpleFixedNodeBranch::B_ENERGYUPDATEINTERVAL, SimpleFixedNodeBranch::B_RMCSTAGE, SimpleFixedNodeBranch::B_USETAUEFF, SimpleFixedNodeBranch::B_WARMUPSTEPS, SimpleFixedNodeBranch::BRANCHCUTOFF, SimpleFixedNodeBranch::BRANCHMAX, SimpleFixedNodeBranch::BranchMode, accumulator_set< T, typename >::clear(), SimpleFixedNodeBranch::EnergyHist, SimpleFixedNodeBranch::ENOW, SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::ETRIAL, SimpleFixedNodeBranch::FILTERSCALE, Reptile::getHead(), Reptile::getTail(), SimpleFixedNodeBranch::iParam, accumulator_set< T, typename >::mean(), SimpleFixedNodeBranch::MyEstimator, qmcplusplus::pow(), Walker< t_traits, p_traits >::Properties, ParticleSet::R, SimpleFixedNodeBranch::R2Accepted, SimpleFixedNodeBranch::R2Proposed, MCWalkerConfiguration::reptile, accumulator_set< T, typename >::result(), SimpleFixedNodeBranch::setBranchCutoff(), SimpleFixedNodeBranch::SIGMA2, SimpleFixedNodeBranch::TAU, SimpleFixedNodeBranch::TAUEFF, SimpleFixedNodeBranch::ToDoSteps, SimpleFixedNodeBranch::VarianceHist, and SimpleFixedNodeBranch::vParam.

{
  //Update the current energy and accumulate.
  MCWalkerConfiguration::Walker_t& head = W.reptile->getHead();
  MCWalkerConfiguration::Walker_t& tail = W.reptile->getTail();
  vParam[SBVP::ENOW]                    = 0.5 * (head.Properties(WP::LOCALENERGY) + tail.Properties(WP::LOCALENERGY));
  // app_log()<<"IN SimpleFixedNodeBranch::collect\n";
  // app_log()<<"\tvParam[SBVP::ENOW]="<<vParam[SBVP::ENOW]<< std::endl;
  EnergyHist(vParam[SBVP::ENOW]);
  vParam[SBVP::EREF] = EnergyHist.mean();
  // app_log()<<"\tvParam[SBVP::EREF]="<<vParam[SBVP::EREF]<< std::endl;
  //Update the energy variance and R2 for effective timestep and filtering.
  VarianceHist(std::pow(vParam[SBVP::ENOW] - vParam[SBVP::EREF], 2));
  R2Accepted(head.Properties(WP::R2ACCEPTED));
  R2Proposed(head.Properties(WP::R2PROPOSED));
  // app_log()<<"\thead.Properties(R2ACCEPTED)="<<head.Properties(R2ACCEPTED)<< std::endl;
  // app_log()<<"\thead.Properties(R2PROPOSED)="<<head.Properties(R2PROPOSED)<< std::endl;
  //  app_log()<<"\tR2Accepted="<<R2Accepted.result()<< std::endl;
  // app_log()<<"\tR2Proposed="<<R2Proposed.result()<< std::endl;
  //  app_log()<<"\tR2Accept/R2Prop="<<R2Accepted.result()/R2Proposed.result()<< std::endl;
  // app_log()<<"\t <E^2> = "<<VarianceHist.mean()<< std::endl;
  // app_log()<<"\t <E>   = "<<EnergyHist.mean()<< std::endl;
  //  app_log()<<"\t <E>^2 = "<<std::pow(EnergyHist.mean(),2)<< std::endl;
  // app_log()<<"\t var = "<<VarianceHist.mean()-pow(EnergyHist.mean(),2)<< std::endl;
  // app_log()<<"--------------\n";
  //current mean
  if (BranchMode[B_USETAUEFF])
  {
    //app_log()<<" BRANCHMODE = "<<BranchMode[B_USETAUEFF]<< std::endl;
    vParam[SBVP::TAUEFF] = vParam[SBVP::TAU] * R2Accepted.result() / R2Proposed.result();
    //  app_log()<<"\tvParam[SBVP::TAU]="<<vParam[SBVP::TAU]<<" "<<vParam[SBVP::TAUEFF]<< std::endl;
  }
  /*
  if(BranchMode[B_RMCSTAGE]) // main stage
  {
    if(BranchMode[B_POPCONTROL])
    {
      if(ToDoSteps>0)
        --ToDoSteps;
      else
      {
        vParam[SBVP::ETRIAL]=vParam[SBVP::EREF]+vParam[SBVP::FEEDBACK]*(logN-std::log(pop_now));
        ToDoSteps=iParam[B_ENERGYUPDATEINTERVAL]-1;
      }
    }
    else
      vParam[SBVP::ETRIAL]=vParam[SBVP::EREF];
  }*/
  //app_log()<<"BranchMode[B_RMCSTAGE]="<<BranchMode[B_RMCSTAGE]<< std::endl;
  if (!BranchMode[B_RMCSTAGE]) //warmup
  {
    if (BranchMode[B_USETAUEFF])
      vParam[SBVP::TAUEFF] = vParam[SBVP::TAU] * R2Accepted.result() / R2Proposed.result();
    // app_log()<<"\t <E^2> = "<<VarianceHist.mean()<< std::endl;
    // app_log()<<"\t <E>   = "<<EnergyHist.mean()<< std::endl;
    // app_log()<<"\t <E>^2 = "<<std::pow(EnergyHist.mean(),2)<< std::endl;
    //app_log()<<"\t var = "<<VarianceHist.mean()-std::pow(EnergyHist.mean(),2)<< std::endl;
    // app_log()<<"\t var = "<<VarianceHist.mean()<< std::endl;
    //  app_log()<<"----\n";
    //app_log()<<"ToDoSteps="<<ToDoSteps<< std::endl;
    vParam[SBVP::ETRIAL] = vParam[SBVP::EREF];
    --ToDoSteps;
    if (ToDoSteps == 0) //warmup is done
    {
      vParam[SBVP::TAUEFF] = vParam[SBVP::TAU] * R2Accepted.result() / R2Proposed.result();
      vParam[SBVP::SIGMA2] = VarianceHist.mean();
      setBranchCutoff(vParam[SBVP::SIGMA2], vParam[SBVP::FILTERSCALE], vParam[SBVP::FILTERSCALE], W.R.size());
      app_log() << "\n Warmup is completed after " << iParam[B_WARMUPSTEPS] << " steps." << std::endl;
      if (BranchMode[B_USETAUEFF])
        app_log() << "\n  TauEff     = " << vParam[SBVP::TAUEFF]
                  << "\n TauEff/Tau = " << vParam[SBVP::TAUEFF] / vParam[SBVP::TAU];
      else
        app_log() << "\n  TauEff proposed   = " << vParam[SBVP::TAUEFF] * R2Accepted.result() / R2Proposed.result();
      app_log() << "\n Running average of energy = " << EnergyHist.mean() << std::endl;
      app_log() << "\n                  Variance = " << vParam[SBVP::SIGMA2] << std::endl;
      app_log() << "\nbranch cutoff = " << vParam[SBVP::BRANCHCUTOFF] << " " << vParam[SBVP::BRANCHMAX] << std::endl;
      ToDoSteps             = iParam[B_ENERGYUPDATEINTERVAL] - 1;
      iParam[B_WARMUPSTEPS] = 0;
      BranchMode.set(B_RMCSTAGE, 1); //set BranchModex to main stage
      //reset the histogram
      EnergyHist.clear();
      EnergyHist(vParam[SBVP::ENOW]);
    }
  }
  //accumulate collectables and energies for scalar.dat
  MyEstimator->accumulate(W);
}

DMCLinkAction()

RealType DMCLinkAction ( RealType  enew, RealType  eold  ) const

inline

Definition at line 351 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::BRANCHCUTOFF, SimpleFixedNodeBranch::BRANCHFILTER, SimpleFixedNodeBranch::BRANCHMAX, SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::TAUEFF, and SimpleFixedNodeBranch::vParam.

Referenced by RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), and RMCUpdateAllWithDrift::advanceWalkersVMC().

  {
    RealType taueff_ = vParam[SBVP::TAUEFF] * 0.5;
    RealType x       = std::max(vParam[SBVP::EREF] - enew, vParam[SBVP::EREF] - eold);
    if (x > vParam[SBVP::BRANCHMAX])
      taueff_ = 0.0;
    else if (x > vParam[SBVP::BRANCHCUTOFF])
      taueff_ *= (1.0 - (x - vParam[SBVP::BRANCHCUTOFF]) * vParam[SBVP::BRANCHFILTER]);
    return taueff_ * (enew + eold);
  }

finalize()

void finalize

(

MCWalkerConfiguration &

w

)

finalize the simulation

Definition at line 665 of file SimpleFixedNodeBranch.cpp.

References qmcplusplus::app_log(), SimpleFixedNodeBranch::B_COUNTER, SimpleFixedNodeBranch::B_MAXWALKERS, SimpleFixedNodeBranch::B_MINWALKERS, SimpleFixedNodeBranch::B_RMC, SimpleFixedNodeBranch::B_TARGETWALKERS, SimpleFixedNodeBranch::BRANCHCUTOFF, SimpleFixedNodeBranch::BRANCHMAX, SimpleFixedNodeBranch::BranchMode, qmcplusplus::Units::charge::e, SimpleFixedNodeBranch::EnergyHist, SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::ETRIAL, SimpleFixedNodeBranch::FEEDBACK, SimpleFixedNodeBranch::iParam, SimpleFixedNodeBranch::MyEstimator, SimpleFixedNodeBranch::RootName, SimpleFixedNodeBranch::SIGMA2, SimpleFixedNodeBranch::TAU, SimpleFixedNodeBranch::TAUEFF, SimpleFixedNodeBranch::vParam, SimpleFixedNodeBranch::WalkerController, and SimpleFixedNodeBranch::write().

{
  std::ostringstream o;
  if (WalkerController)
  {
    o << "====================================================";
    o << "\n  SimpleFixedNodeBranch::finalize after a DMC block";
    o << "\n    QMC counter                   = " << iParam[B_COUNTER];
    o << "\n    time step                     = " << vParam[SBVP::TAU];
    o << "\n    effective time step           = " << vParam[SBVP::TAUEFF];
    o << "\n    trial energy                  = " << vParam[SBVP::ETRIAL];
    o << "\n    reference energy              = " << vParam[SBVP::EREF];
    o << "\n    reference variance            = " << vParam[SBVP::SIGMA2];
    o << "\n    target walkers                = " << iParam[B_TARGETWALKERS];
    o << "\n    branch cutoff                 = " << vParam[SBVP::BRANCHCUTOFF] << " " << vParam[SBVP::BRANCHMAX];
    o << "\n    Max and minimum walkers per node= " << iParam[B_MAXWALKERS] << " " << iParam[B_MINWALKERS];
    o << "\n    Feedback                      = " << vParam[SBVP::FEEDBACK];
    o << "\n    QMC Status (BranchMode)       = " << BranchMode;
    o << "\n====================================================";
  }
  //running RMC
  else if (BranchMode[B_RMC])
  {
    o << "====================================================";
    o << "\n  SimpleFixedNodeBranch::finalize after a RMC block";
    o << "\n    QMC counter                   = " << iParam[B_COUNTER];
    o << "\n    time step                     = " << vParam[SBVP::TAU];
    o << "\n    effective time step           = " << vParam[SBVP::TAUEFF];
    o << "\n    reference energy              = " << vParam[SBVP::EREF];
    o << "\n    reference variance            = " << vParam[SBVP::SIGMA2];
    o << "\n    cutoff energy                 = " << vParam[SBVP::BRANCHCUTOFF] << " " << vParam[SBVP::BRANCHMAX];
    o << "\n    QMC Status (BranchMode)       = " << BranchMode;
    o << "\n====================================================";
  }
  else
  {
    //running VMC
    FullPrecRealType e, sigma2;
    MyEstimator->getApproximateEnergyVariance(e, sigma2);
    vParam[SBVP::ETRIAL] = vParam[SBVP::EREF] = e;
    vParam[SBVP::SIGMA2]                      = sigma2;
    //this is just to avoid diving by n-1  == 0
    EnergyHist(vParam[SBVP::EREF]);
    //add Eref to the DMCEnergyHistory
    //DMCEnergyHist(vParam[SBVP::EREF]);
    o << "====================================================";
    o << "\n  SimpleFixedNodeBranch::finalize after a VMC block";
    o << "\n    QMC counter        = " << iParam[B_COUNTER];
    o << "\n    time step          = " << vParam[SBVP::TAU];
    o << "\n    reference energy   = " << vParam[SBVP::EREF];
    o << "\n    reference variance = " << vParam[SBVP::SIGMA2];
    o << "\n====================================================";
  }
  app_log() << o.str() << std::endl;
  write(RootName, true);
}

flush()

void flush

(

int

counter

)

restart averaging

Parameters

counter

Counter to determine the cummulative average will be reset.

Definition at line 275 of file SimpleFixedNodeBranch.cpp.

References SimpleFixedNodeBranch::WalkerController.

{
  if (counter == 0 && WalkerController)
    WalkerController->reset();
}

getEref()

RealType getEref ( ) const

inline

Definition at line 406 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::EREF, and SimpleFixedNodeBranch::vParam.

{ return vParam[SBVP::EREF]; }

getEstimatorManager()

EstimatorManagerBase* getEstimatorManager ( )

inline

get the EstimatorManager

Definition at line 278 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::MyEstimator.

Referenced by qmcplusplus::TEST_CASE().

{ return MyEstimator.get(); }

getEtrial()

RealType getEtrial ( ) const

inline

Definition at line 407 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::ETRIAL, and SimpleFixedNodeBranch::vParam.

{ return vParam[SBVP::ETRIAL]; }

getTau()

RealType getTau ( ) const

inline

Definition at line 408 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::TAU, and SimpleFixedNodeBranch::vParam.

Referenced by QMCUpdateBase::resetRun(), and qmcplusplus::TEST_CASE().

{ return vParam[SBVP::TAU]; }

getTauEff()

RealType getTauEff ( ) const

inline

Definition at line 409 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::TAUEFF, and SimpleFixedNodeBranch::vParam.

{ return vParam[SBVP::TAUEFF]; }

initReptile()

void initReptile

(

MCWalkerConfiguration &

w

)

initialize reptile stats

Definition at line 217 of file SimpleFixedNodeBranch.cpp.

References qmcplusplus::app_log(), SimpleFixedNodeBranch::B_COUNTER, SimpleFixedNodeBranch::B_RESTART, SimpleFixedNodeBranch::B_RMC, SimpleFixedNodeBranch::B_RMCSTAGE, SimpleFixedNodeBranch::B_WARMUPSTEPS, SimpleFixedNodeBranch::BRANCHCUTOFF, SimpleFixedNodeBranch::branching_cutoff_scheme, SimpleFixedNodeBranch::BRANCHMAX, SimpleFixedNodeBranch::BranchMode, SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::FEEDBACK, SimpleFixedNodeBranch::iParam, SimpleFixedNodeBranch::MyEstimator, ParticleSet::R, SimpleFixedNodeBranch::R2Accepted, SimpleFixedNodeBranch::R2Proposed, SimpleFixedNodeBranch::reset(), accumulator_set< T, typename >::result(), SimpleFixedNodeBranch::setBranchCutoff(), SimpleFixedNodeBranch::SIGMA2, SimpleFixedNodeBranch::TAU, SimpleFixedNodeBranch::TAUEFF, SimpleFixedNodeBranch::vParam, and SimpleFixedNodeBranch::WalkerController.

{
  RealType allowedFlux = 50.0;
  BranchMode.set(B_RMC, 1);                               //set RMC
  BranchMode.set(B_RMCSTAGE, iParam[B_WARMUPSTEPS] == 0); //use warmup
  //this is not necessary
  //check if tau is different and set the initial values
  //vParam[SBVP::TAU]=tau;
  bool fromscratch     = false;
  FullPrecRealType tau = vParam[SBVP::TAU];
  //this is the first time DMC is used
  if (WalkerController == 0)
  {
    //  if(iParam[B_TARGETWALKERS]==0)
    //  {
    //    Communicate* acomm=MyEstimator->getCommunicator();
    //    int ncontexts=acomm->size();
    //    std::vector<int> nw(ncontexts,0),nwoff(ncontexts+1,0);
    //    nw[acomm->rank()]=W.getActiveWalkers();
    //   acomm->allreduce(nw);
    //    for(int ip=0; ip<ncontexts; ++ip)
    //      nwoff[ip+1]=nwoff[ip]+nw[ip];
    //    W.setWalkerOffsets(nwoff);
    //    iParam[B_TARGETWALKERS]=nwoff[ncontexts];
    //  }
    if (!BranchMode[B_RESTART])
    {
      fromscratch = true;
      app_log() << "  START ALL OVER " << std::endl;
      vParam[SBVP::TAUEFF] = tau;
      //PopHist.clear();
      //PopHist.reserve(std::max(iParam[B_ENERGYUPDATEINTERVAL],5));
    }
  }
  //else
  //{
  //  BranchMode.set(B_DMCSTAGE,0);//always reset warmup
  //}
  MyEstimator->reset();
  this->reset();
  if (fromscratch)
  {
    //determine the branch cutoff to limit wild weights based on the sigma and sigmaBound
    setBranchCutoff(vParam[SBVP::SIGMA2], allowedFlux, 50, W.R.size());
    vParam[SBVP::TAUEFF] = tau * R2Accepted.result() / R2Proposed.result();
  }
  //reset controller
  app_log() << "  QMC counter      = " << iParam[B_COUNTER] << std::endl;
  app_log() << "  time step        = " << vParam[SBVP::TAU] << std::endl;
  app_log() << "  effective time step = " << vParam[SBVP::TAUEFF] << std::endl;
  app_log() << "  reference energy = " << vParam[SBVP::EREF] << std::endl;
  app_log() << "  Feedback = " << vParam[SBVP::FEEDBACK] << std::endl;
  app_log() << "  reference variance = " << vParam[SBVP::SIGMA2] << std::endl;
  app_log() << "  branching cutoff scheme " << branching_cutoff_scheme << std::endl;
  app_log() << "  branch cutoff = " << vParam[SBVP::BRANCHCUTOFF] << " " << vParam[SBVP::BRANCHMAX] << std::endl;
  app_log() << "  QMC Status (BranchMode) = " << BranchMode << std::endl;
}

initWalkerController()

int initWalkerController	(	MCWalkerConfiguration &	mcwc,
		bool	fixW,
		bool	killwalker
	)

initialize the WalkerController

Parameters

mcwc	Walkers
fixW	true, if reconfiguration with the fixed number of walkers is used
killwalker

Returns

number of copies to make in case targetwalkers changed

Definition at line 126 of file SimpleFixedNodeBranch.cpp.

References Communicate::allreduce(), qmcplusplus::app_log(), SimpleFixedNodeBranch::B_COUNTER, SimpleFixedNodeBranch::B_DMC, SimpleFixedNodeBranch::B_DMCSTAGE, SimpleFixedNodeBranch::B_KILLNODES, SimpleFixedNodeBranch::B_MAXWALKERS, SimpleFixedNodeBranch::B_MINWALKERS, SimpleFixedNodeBranch::B_POPCONTROL, SimpleFixedNodeBranch::B_RESTART, SimpleFixedNodeBranch::B_TARGETWALKERS, SimpleFixedNodeBranch::B_WARMUPSTEPS, SimpleFixedNodeBranch::BackupWalkerController, SimpleFixedNodeBranch::BRANCHCUTOFF, SimpleFixedNodeBranch::branching_cutoff_scheme, SimpleFixedNodeBranch::BRANCHMAX, SimpleFixedNodeBranch::BranchMode, qmcplusplus::createWalkerController(), SimpleFixedNodeBranch::debug_disable_branching_, SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::ETRIAL, SimpleFixedNodeBranch::FEEDBACK, SimpleFixedNodeBranch::iParam, qmcplusplus::MIXDMCOPT, SimpleFixedNodeBranch::MyEstimator, SimpleFixedNodeBranch::myNode, SimpleFixedNodeBranch::R2Accepted, SimpleFixedNodeBranch::R2Proposed, Communicate::rank(), SimpleFixedNodeBranch::reset(), accumulator_set< T, typename >::result(), SimpleFixedNodeBranch::setBranchCutoff(), SimpleFixedNodeBranch::SIGMA2, Communicate::size(), SimpleFixedNodeBranch::sParam, SimpleFixedNodeBranch::TAU, SimpleFixedNodeBranch::TAUEFF, SimpleFixedNodeBranch::vParam, SimpleFixedNodeBranch::WalkerController, and qmcplusplus::hdf::walkers.

{
  BranchMode.set(B_DMC, 1);                               //set DMC
  BranchMode.set(B_DMCSTAGE, iParam[B_WARMUPSTEPS] == 0); //use warmup
  //this is not necessary
  //check if tau is different and set the initial values
  //vParam[SBVP::TAU]=tau;
  bool fromscratch     = false;
  FullPrecRealType tau = vParam[SBVP::TAU];

  int nwtot_now = walkers.getGlobalNumWalkers();

  //this is the first time DMC is used
  if (WalkerController == nullptr)
  {
    if (iParam[B_TARGETWALKERS] == 0)
    {
      Communicate* acomm = MyEstimator->getCommunicator();
      int ncontexts      = acomm->size();
      std::vector<int> nw(ncontexts, 0), nwoff(ncontexts + 1, 0);
      nw[acomm->rank()] = walkers.getActiveWalkers();
      acomm->allreduce(nw);
      for (int ip = 0; ip < ncontexts; ++ip)
        nwoff[ip + 1] = nwoff[ip] + nw[ip];
      walkers.setWalkerOffsets(nwoff);
      iParam[B_TARGETWALKERS] = nwoff[ncontexts];
    }
    // \todo reparsing XML nodes is an antipattern, remove.
    WalkerController.reset(createWalkerController(iParam[B_TARGETWALKERS], MyEstimator->getCommunicator(), myNode));
    if (!BranchMode[B_RESTART])
    {
      fromscratch = true;
      app_log() << "  START ALL OVER " << std::endl;
      vParam[SBVP::TAUEFF] = tau;
      BranchMode.set(B_POPCONTROL, !fixW); //fixW -> 0
      BranchMode.set(B_KILLNODES, killwalker);
      iParam[B_MAXWALKERS] = WalkerController->get_n_max();
      iParam[B_MINWALKERS] = WalkerController->get_n_min();
      if (!fixW && sParam[MIXDMCOPT] == "yes")
      {
        app_log() << "Warmup DMC is done with a fixed population " << iParam[B_TARGETWALKERS] << std::endl;
        BackupWalkerController = std::move(WalkerController); //save the main controller
        // \todo: Not likely to be ok to call reset on a moved from WalkerController!
        WalkerController.reset(
            createWalkerController(iParam[B_TARGETWALKERS], MyEstimator->getCommunicator(), myNode, true));
        BranchMode.set(B_POPCONTROL, 0);
      }
      //PopHist.clear();
      //PopHist.reserve(std::max(iParam[B_ENERGYUPDATEINTERVAL],5));
    }
    WalkerController->setWalkerID(walkers);
  }
  //else
  //{
  //  BranchMode.set(B_DMCSTAGE,0);//always reset warmup
  //}
  MyEstimator->reset();
  //update the simulation parameters
  WalkerController->put(myNode);
  //assign current Eref and a large number for variance
  WalkerController->setTrialEnergy(vParam[SBVP::ETRIAL]);
  this->reset();
  if (fromscratch)
  {
    //determine the branch cutoff to limit wild weights based on the sigma and sigmaBound
    setBranchCutoff(vParam[SBVP::SIGMA2], WalkerController->get_target_sigma(), 50, walkers.R.size());
    vParam[SBVP::TAUEFF] = tau * R2Accepted.result() / R2Proposed.result();
  }
  //reset controller
  WalkerController->reset();
  if (BackupWalkerController)
    BackupWalkerController->reset();
  app_log() << "  QMC counter      = " << iParam[B_COUNTER] << std::endl;
  app_log() << "  time step        = " << vParam[SBVP::TAU] << std::endl;
  app_log() << "  effective time step = " << vParam[SBVP::TAUEFF] << std::endl;
  app_log() << "  trial energy     = " << vParam[SBVP::ETRIAL] << std::endl;
  app_log() << "  reference energy = " << vParam[SBVP::EREF] << std::endl;
  app_log() << "  Feedback = " << vParam[SBVP::FEEDBACK] << std::endl;
  app_log() << "  reference variance = " << vParam[SBVP::SIGMA2] << std::endl;
  app_log() << "  target walkers = " << iParam[B_TARGETWALKERS] << std::endl;
  app_log() << "  branching cutoff scheme " << branching_cutoff_scheme << std::endl;
  app_log() << "  branch cutoff = " << vParam[SBVP::BRANCHCUTOFF] << " " << vParam[SBVP::BRANCHMAX] << std::endl;
  app_log() << "  Max and minimum walkers per node= " << iParam[B_MAXWALKERS] << " " << iParam[B_MINWALKERS]
            << std::endl;
  app_log() << "  QMC Status (BranchMode) = " << BranchMode << std::endl;
  if (debug_disable_branching_ == "yes")
    app_log() << "  Disable branching for debugging as the user input request." << std::endl;

  return int(round(double(iParam[B_TARGETWALKERS]) / double(nwtot_now)));
}

phaseChanged()

bool phaseChanged ( RealType  psi0 ) const

inline

Definition at line 260 of file SimpleFixedNodeBranch.h.

References qmcplusplus::cos().

Referenced by DMCUpdateAllWithRejection::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), and RMCUpdateAllWithDrift::advanceWalkersVMC().

  {
// TODO: remove ifdef
#if defined(QMC_COMPLEX)
    return false;
#else
    return std::cos(psi0) < std::numeric_limits<RealType>::epsilon();
#endif
  }

put()

bool put

(

xmlNodePtr

cur

)

Parse the xml file for parameters.

Parameters

cur	current xmlNode

Few important parameters are:

• en_ref: a reference energy
• num_gen: number of generations to reach equilibrium, used in the feedback parameter

Definition at line 732 of file SimpleFixedNodeBranch.cpp.

References SimpleFixedNodeBranch::m_param, SimpleFixedNodeBranch::MyEstimator, SimpleFixedNodeBranch::myNode, ParameterSet::put(), and SimpleFixedNodeBranch::reset().

{
  //save it
  myNode = cur;
  //check dmc/vmc and decide to create WalkerControllerBase
  m_param.put(cur);
  reset();
  MyEstimator->setCollectionMode(true); //always collect
  return true;
}

read()

void read

(

const std::string &

fname

)

Definition at line 756 of file SimpleFixedNodeBranch.cpp.

References SimpleFixedNodeBranch::ACC_ENERGY, SimpleFixedNodeBranch::ACC_SAMPLES, qmcplusplus::app_log(), SimpleFixedNodeBranch::B_POPCONTROL, SimpleFixedNodeBranch::B_RESTART, SimpleFixedNodeBranch::BranchMode, accumulator_set< T, typename >::count(), SimpleFixedNodeBranch::EnergyHist, accumulator_set< T, typename >::good(), accumulator_set< T, typename >::mean(), SimpleFixedNodeBranch::MyEstimator, SimpleFixedNodeBranch::R2Accepted, SimpleFixedNodeBranch::R2Proposed, accumulator_set< T, typename >::result(), SimpleFixedNodeBranch::VarianceHist, and SimpleFixedNodeBranch::vParam.

{
  BranchMode.set(B_RESTART, 0);
  if (fname.empty())
    return;
  vParam[SBVP::ACC_ENERGY]  = EnergyHist.result();
  vParam[SBVP::ACC_SAMPLES] = EnergyHist.count();
  BranchIO<SimpleFixedNodeBranch> hh(*this, MyEstimator->getCommunicator());
  BranchModeType bmode(BranchMode);
  bool success = hh.read(fname);
  if (success && R2Proposed.good() && bmode[B_POPCONTROL] == BranchMode[B_POPCONTROL])
  {
    BranchMode.set(B_RESTART, 1);
    app_log() << "    Restarting, cummulative properties:"
              << "\n      energy     = " << EnergyHist.mean() << "\n      variance   = " << VarianceHist.mean()
              << "\n      r2accepted = " << R2Accepted.mean() << "\n      r2proposed = " << R2Proposed.mean()
              << std::endl;
  }
  else
  {
    if (BranchMode[B_POPCONTROL] != bmode[B_POPCONTROL])
    {
      app_log() << "  Population control method has changed from " << BranchMode[B_POPCONTROL] << " to "
                << bmode[B_POPCONTROL] << std::endl;
      BranchMode[B_POPCONTROL] = bmode[B_POPCONTROL];
    }
  }

  app_log().flush();
}

registerParameters()

void registerParameters

(

)

create map between the parameter name and variables

Definition at line 92 of file SimpleFixedNodeBranch.cpp.

References ParameterSet::add(), SimpleFixedNodeBranch::B_BRANCHINTERVAL, SimpleFixedNodeBranch::B_ENERGYUPDATEINTERVAL, SimpleFixedNodeBranch::B_TARGETWALKERS, SimpleFixedNodeBranch::B_WARMUPSTEPS, SimpleFixedNodeBranch::branching_cutoff_scheme, SimpleFixedNodeBranch::debug_disable_branching_, SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::FEEDBACK, SimpleFixedNodeBranch::FILTERSCALE, SimpleFixedNodeBranch::iParam, SimpleFixedNodeBranch::m_param, qmcplusplus::MIXDMCOPT, SimpleFixedNodeBranch::sParam, SimpleFixedNodeBranch::TAU, qmcplusplus::USETAUOPT, and SimpleFixedNodeBranch::vParam.

Referenced by SimpleFixedNodeBranch::SimpleFixedNodeBranch().

{
  m_param.add(iParam[B_WARMUPSTEPS], "warmupSteps");
  m_param.add(iParam[B_WARMUPSTEPS], "warmupsteps");
  m_param.add(iParam[B_ENERGYUPDATEINTERVAL], "energyUpdateInterval");
  m_param.add(iParam[B_BRANCHINTERVAL], "branchInterval");
  m_param.add(iParam[B_TARGETWALKERS], "targetWalkers");
  m_param.add(iParam[B_TARGETWALKERS], "targetwalkers");
  m_param.add(iParam[B_TARGETWALKERS], "target_walkers");
  //trial energy
  m_param.add(vParam[SBVP::EREF], "refEnergy");
  m_param.add(vParam[SBVP::EREF], "ref_energy");
  m_param.add(vParam[SBVP::EREF], "en_ref");
  m_param.add(vParam[SBVP::TAU], "tau");
  m_param.add(vParam[SBVP::TAU], "timestep");
  m_param.add(vParam[SBVP::TAU], "timeStep");
  m_param.add(vParam[SBVP::TAU], "TimeStep");
  //filterscale:  sets the filtercutoff to sigma*filterscale
  m_param.add(vParam[SBVP::FILTERSCALE], "filterscale");
  //feed back parameter for population control
  m_param.add(vParam[SBVP::FEEDBACK], "feedback");
  //turn on/off effective tau onl for time-step error comparisons
  m_param.add(sParam[USETAUOPT], "useBareTau");
  m_param.add(sParam[MIXDMCOPT], "warmupByReconfiguration");
  m_param.add(branching_cutoff_scheme, "branching_cutoff_scheme");
  m_param.add(debug_disable_branching_, "debug_disable_branching", {"no", "yes"});
}

regressQMCCounter()

void regressQMCCounter ( )

inline

Definition at line 275 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::B_COUNTER, and SimpleFixedNodeBranch::iParam.

{ iParam[B_COUNTER]--; }

reset()

void reset

(

)

reset the internal parameters

Calculates and saves various action components, also does necessary updates for running averages.

Definition at line 478 of file SimpleFixedNodeBranch.cpp.

References SimpleFixedNodeBranch::B_DMCSTAGE, SimpleFixedNodeBranch::B_ENERGYUPDATEINTERVAL, SimpleFixedNodeBranch::B_POPCONTROL, SimpleFixedNodeBranch::B_RMC, SimpleFixedNodeBranch::B_RMCSTAGE, SimpleFixedNodeBranch::B_TARGETWALKERS, SimpleFixedNodeBranch::B_USETAUEFF, SimpleFixedNodeBranch::B_WARMUPSTEPS, SimpleFixedNodeBranch::BranchMode, SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::ETRIAL, SimpleFixedNodeBranch::FEEDBACK, SimpleFixedNodeBranch::iParam, qmcplusplus::log(), SimpleFixedNodeBranch::logN, SimpleFixedNodeBranch::sParam, SimpleFixedNodeBranch::ToDoSteps, qmcplusplus::USETAUOPT, SimpleFixedNodeBranch::vParam, and SimpleFixedNodeBranch::WalkerController.

Referenced by SimpleFixedNodeBranch::initReptile(), SimpleFixedNodeBranch::initWalkerController(), SimpleFixedNodeBranch::put(), and SimpleFixedNodeBranch::SimpleFixedNodeBranch().

{
  //use effective time step of BranchInterval*Tau
  //Feed = 1.0/(static_cast<RealType>(NumGeneration*BranchInterval)*Tau);
  //logN = Feed*std::log(static_cast<RealType>(Nideal));
  //JNKIM passive
  //BranchMode.set(B_DMC,1);//set DMC
  //BranchMode.set(B_DMCSTAGE,0);//set warmup
  if (WalkerController)
  {
    //this is to compare the time step errors
    BranchMode.set(B_USETAUEFF, sParam[USETAUOPT] == "no");
    if (BranchMode[B_DMCSTAGE]) //
      ToDoSteps = iParam[B_ENERGYUPDATEINTERVAL] - 1;
    else
      ToDoSteps = iParam[B_WARMUPSTEPS];
    if (BranchMode[B_POPCONTROL])
    {
      //logN = Feedback*std::log(static_cast<RealType>(iParam[B_TARGETWALKERS]));
      logN = std::log(static_cast<FullPrecRealType>(iParam[B_TARGETWALKERS]));
      if (vParam[SBVP::FEEDBACK] == 0.0)
        vParam[SBVP::FEEDBACK] = 1.0;
    }
    else
    {
      //may set Eref to a safe value
      //if(EnergyHistory.count()<5) Eref -= vParam[EnergyWindowIndex];
      vParam[SBVP::ETRIAL]   = vParam[SBVP::EREF];
      vParam[SBVP::FEEDBACK] = 0.0;
      logN                   = 0.0;
    }
    //       vParam(abranch.vParam)
    WalkerController->start();
  }
  if (BranchMode[B_RMC])
  {
    //this is to compare the time step errors
    // BranchMode.set(B_USETAUEFF,sParam[USETAUOPT]=="no");
    if (BranchMode[B_RMCSTAGE]) //
      ToDoSteps = iParam[B_ENERGYUPDATEINTERVAL] - 1;
    else
      ToDoSteps = iParam[B_WARMUPSTEPS];
  }
}

resetRun()

int resetRun

(

xmlNodePtr

cur

)

reset the internal parameters

Returns

new target population over old target population

only used by legacy drivers

Definition at line 523 of file SimpleFixedNodeBranch.cpp.

References ParameterSet::add(), APP_ABORT, qmcplusplus::app_log(), SimpleFixedNodeBranch::B_DMC, SimpleFixedNodeBranch::B_DMCSTAGE, SimpleFixedNodeBranch::B_MAXWALKERS, SimpleFixedNodeBranch::B_MINWALKERS, SimpleFixedNodeBranch::B_POPCONTROL, SimpleFixedNodeBranch::B_TARGETWALKERS, SimpleFixedNodeBranch::B_WARMUPSTEPS, SimpleFixedNodeBranch::BackupWalkerController, TinyVector< T, D >::begin(), SimpleFixedNodeBranch::branching_cutoff_scheme, SimpleFixedNodeBranch::BranchMode, accumulator_set< T, typename >::clear(), qmcplusplus::createWalkerController(), TinyVector< T, D >::end(), SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::ETRIAL, SimpleFixedNodeBranch::FEEDBACK, SimpleFixedNodeBranch::iParam, SimpleFixedNodeBranch::m_param, SimpleFixedNodeBranch::MyEstimator, SimpleFixedNodeBranch::myNode, ParameterSet::put(), SimpleFixedNodeBranch::R2Accepted, SimpleFixedNodeBranch::R2Proposed, SimpleFixedNodeBranch::setBranchCutoff(), SimpleFixedNodeBranch::SIGMA2, SimpleFixedNodeBranch::ToDoSteps, SimpleFixedNodeBranch::vParam, and SimpleFixedNodeBranch::WalkerController.

{
  app_log() << "BRANCH resetRun" << std::endl;
  //estimator is always reset
  MyEstimator->reset();
  MyEstimator->setCollectionMode(true);
  std::bitset<B_MODE_MAX> bmode(BranchMode);
  IParamType iparam_old(iParam);
  VParamType vparam_old(vParam);
  myNode = cur;
  //store old target
  int nw_target = iParam[B_TARGETWALKERS];
  m_param.put(cur);

  int target_min = -1;
  ParameterSet p;
  p.add(target_min, "minimumtargetwalkers"); //p.add(target_min,"minimumTargetWalkers");
  p.add(target_min, "minimumsamples");       //p.add(target_min,"minimumSamples");
  p.put(cur);

  if (iParam[B_TARGETWALKERS] < target_min)
  {
    iParam[B_TARGETWALKERS] = target_min;
  }

  bool same_wc = true;
  if (BranchMode[B_DMC] && WalkerController)
  {
    std::string reconfig("no");
    // method is actually IndexType so conceivably indicates much more that reconfig="yes" or "no"
    if (WalkerController->get_method())
      reconfig = "runwhileincorrect"; // forces SR during warmup?
    std::string reconfig_prev(reconfig);
    ParameterSet p;
    p.add(reconfig, "reconfiguration");
    p.put(cur);
    if (reconfig != "no" && reconfig != "runwhileincorrect")
    {
      // remove this once bug is fixed
      throw std::runtime_error("Reconfiguration is currently broken and gives incorrect results. Use dynamic "
                               "population control by setting reconfiguration=\"no\" or removing the reconfiguration "
                               "option from the DMC input section. If accessing the broken reconfiguration code path "
                               "is still desired, set reconfiguration to \"runwhileincorrect\" instead of \"yes\".");
    }
    same_wc = (reconfig == reconfig_prev);
  }

  //everything is the same, do nothing
  if (same_wc && bmode == BranchMode && std::equal(iParam.begin(), iParam.end(), iparam_old.begin()) &&
      std::equal(vParam.begin(), vParam.end(), vparam_old.begin()))
  {
    app_log() << "  Continue with the same input as the previous block." << std::endl;
    app_log().flush();
    //return 1;
  }
  app_log() << " SimpleFixedNodeBranch::resetRun detected changes in <parameter>'s " << std::endl;
  app_log() << " BranchMode : " << bmode << " " << BranchMode << std::endl;

  //vmc does not need to do anything with WalkerController
  if (!BranchMode[B_DMC])
  {
    app_log() << " iParam (old): " << iparam_old << std::endl;
    app_log() << " iParam (new): " << iParam << std::endl;
    app_log() << " vParam (old): " << vparam_old << std::endl;
    app_log() << " vParam (new): " << vParam << std::endl;
    app_log().flush();
    return 1;
  }

  if (WalkerController == nullptr)
  {
    APP_ABORT("SimpleFixedNodeBranch::resetRun cannot initialize WalkerController");
  }

  if (!same_wc)
  {
    app_log() << "Destroy WalkerController. Existing method " << WalkerController->get_method() << std::endl;
    ;
    WalkerController.reset(createWalkerController(iParam[B_TARGETWALKERS], MyEstimator->getCommunicator(), myNode));
    app_log().flush();

    BranchMode[B_POPCONTROL] = (WalkerController->get_method() == 0);
    if (BranchMode[B_POPCONTROL])
    {
      vParam[SBVP::ETRIAL] = vParam[SBVP::EREF];
      if (vParam[SBVP::FEEDBACK] == 0.0)
        vParam[SBVP::FEEDBACK] = 1.0;
    }
  }

  //always add a warmup step using default 10 steps
  R2Accepted.clear();
  R2Proposed.clear();
  //R2Accepted(1.0e-12);
  //R2Proposed(1.0e-12);
  BranchMode[B_DMCSTAGE] = 0;
  WalkerController->put(myNode);
  ToDoSteps = iParam[B_WARMUPSTEPS] = (iParam[B_WARMUPSTEPS]) ? iParam[B_WARMUPSTEPS] : 10;
  setBranchCutoff(vParam[SBVP::SIGMA2], WalkerController->get_target_sigma(), 10);
  WalkerController->reset();
  if (BackupWalkerController)
    BackupWalkerController->reset();

  iParam[B_MAXWALKERS] = WalkerController->get_n_max();
  iParam[B_MINWALKERS] = WalkerController->get_n_min();

  app_log() << " iParam (old): " << iparam_old << std::endl;
  app_log() << " iParam (new): " << iParam << std::endl;
  app_log() << " vParam (old): " << vparam_old << std::endl;
  app_log() << " vParam (new): " << vParam << std::endl;

  app_log() << std::endl << " Using branching cutoff scheme " << branching_cutoff_scheme << std::endl;

  app_log().flush();

  //  return static_cast<int>(iParam[B_TARGETWALKERS]*1.01/static_cast<double>(nw_target));
  return static_cast<int>(round(static_cast<double>(iParam[B_TARGETWALKERS] / static_cast<double>(nw_target))));
}

setBranchCutoff()

void setBranchCutoff ( FullPrecRealType  variance, FullPrecRealType  targetSigma, FullPrecRealType  maxSigma, int  Nelec = 0  )

private

set branch cutoff, max, filter

Definition at line 787 of file SimpleFixedNodeBranch.cpp.

References APP_ABORT, SimpleFixedNodeBranch::BRANCHCUTOFF, SimpleFixedNodeBranch::BRANCHFILTER, SimpleFixedNodeBranch::branching_cutoff_scheme, SimpleFixedNodeBranch::BRANCHMAX, omptarget::min(), qmcplusplus::sqrt(), SimpleFixedNodeBranch::TAU, and SimpleFixedNodeBranch::vParam.

Referenced by SimpleFixedNodeBranch::branch(), SimpleFixedNodeBranch::collect(), SimpleFixedNodeBranch::initReptile(), SimpleFixedNodeBranch::initWalkerController(), and SimpleFixedNodeBranch::resetRun().

{
  if (branching_cutoff_scheme == "DRV")
  {
    // eq.(3), J. Chem. Phys. 89, 3629 (1988).
    // eq.(9), J. Chem. Phys. 99, 2865 (1993).
    vParam[SBVP::BRANCHCUTOFF] = 2.0 / std::sqrt(vParam[SBVP::TAU]);
  }
  else if (branching_cutoff_scheme == "ZSGMA")
  {
    // eq.(6), Phys. Rev. B 93, 241118(R) (2016)
    // do nothing if Nelec is not passed in.
    if (Nelec > 0)
      vParam[SBVP::BRANCHCUTOFF] = 0.2 * std::sqrt(Nelec / vParam[SBVP::TAU]);
  }
  else if (branching_cutoff_scheme == "YL")
  {
    // a scheme from Ye Luo.
    vParam[SBVP::BRANCHCUTOFF] = std::sqrt(variance) * std::min(targetSigma, std::sqrt(1.0 / vParam[SBVP::TAU]));
  }
  else if (branching_cutoff_scheme == "classic")
  {
    // default QMCPACK choice which is the same as v3.0.0 and before.
    vParam[SBVP::BRANCHCUTOFF] = std::min(std::max(variance * targetSigma, maxSigma), 2.5 / vParam[SBVP::TAU]);
  }
  else
    APP_ABORT("SimpleFixedNodeBranch::setBranchCutoff unknown branching cutoff scheme " + branching_cutoff_scheme);

  vParam[SBVP::BRANCHMAX]    = vParam[SBVP::BRANCHCUTOFF] * 1.5;
  vParam[SBVP::BRANCHFILTER] = 1.0 / (vParam[SBVP::BRANCHMAX] - vParam[SBVP::BRANCHCUTOFF]);
}

setEstimatorManager()

void setEstimatorManager ( std::unique_ptr< EstimatorManagerBase >  est )

inline

set the EstimatorManager

Parameters

est	estimator created by the first QMCDriver this assumes estimator managers are reused section to section

Definition at line 284 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::MyEstimator.

Referenced by qmcplusplus::TEST_CASE().

{ MyEstimator = std::move(est); }

start()

void start	(	const std::string &	froot,
		bool	append = false
	)

start a run

Definition at line 120 of file SimpleFixedNodeBranch.cpp.

References SimpleFixedNodeBranch::MyEstimator, and SimpleFixedNodeBranch::RootName.

{
  RootName = froot;
  MyEstimator->reset();
}

symLinkAction()

RealType symLinkAction ( RealType  logGf, RealType  logGb, RealType  enew, RealType  eold  ) const

inline

Definition at line 328 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::BRANCHCUTOFF, SimpleFixedNodeBranch::BRANCHFILTER, SimpleFixedNodeBranch::BRANCHMAX, SimpleFixedNodeBranch::EREF, SimpleFixedNodeBranch::TAUEFF, and SimpleFixedNodeBranch::vParam.

Referenced by RMCUpdateAllWithDrift::advanceWalkersRMC(), and RMCUpdateAllWithDrift::advanceWalkersVMC().

  {
    RealType driftaction = -0.5 * (logGf + logGb);
    //RealType energyaction =
    RealType taueff_ = vParam[SBVP::TAUEFF] * 0.5;
    RealType x       = std::max(vParam[SBVP::EREF] - enew, vParam[SBVP::EREF] - eold);
    if (x > vParam[SBVP::BRANCHMAX])
      taueff_ = 0.0;
    else if (x > vParam[SBVP::BRANCHCUTOFF])
      taueff_ *= (1.0 - (x - vParam[SBVP::BRANCHCUTOFF]) * vParam[SBVP::BRANCHFILTER]);
    RealType energyaction = taueff_ * (enew + eold);
    return driftaction + energyaction;
  }

symLinkActionBare()

RealType symLinkActionBare ( RealType  logGf, RealType  logGb, RealType  enew, RealType  eold  ) const

inline

Definition at line 342 of file SimpleFixedNodeBranch.h.

References SimpleFixedNodeBranch::TAUEFF, and SimpleFixedNodeBranch::vParam.

  {
    RealType driftaction  = -0.5 * (logGf + logGb);
    RealType taueff_      = vParam[SBVP::TAUEFF] * 0.5;
    RealType energyaction = taueff_ * (enew + eold);
    // RealType wavefunctionaction= -psinew + psiold;
    return driftaction + energyaction;
  }

write()

void write	(	const std::string &	fname,
		bool	overwrite = true
	)

write the state

Parameters

fname	name of the configuration file
overwrite	NOT USED

Definition at line 743 of file SimpleFixedNodeBranch.cpp.

References SimpleFixedNodeBranch::ACC_ENERGY, SimpleFixedNodeBranch::ACC_SAMPLES, accumulator_set< T, typename >::count(), SimpleFixedNodeBranch::EnergyHist, SimpleFixedNodeBranch::MyEstimator, accumulator_set< T, typename >::result(), SimpleFixedNodeBranch::RootName, SimpleFixedNodeBranch::vParam, and BranchIO< SFNB >::write().

Referenced by SimpleFixedNodeBranch::finalize().

{
  RootName = fname;
  if (MyEstimator->is_manager())
  {
    //\since 2008-06-24
    vParam[SBVP::ACC_ENERGY]  = EnergyHist.result();
    vParam[SBVP::ACC_SAMPLES] = EnergyHist.count();
    BranchIO<SimpleFixedNodeBranch> hh(*this, MyEstimator->getCommunicator());
    bool success = hh.write(fname);
  }
}

Member Data Documentation

BackupWalkerController

std::unique_ptr<WalkerControlBase> BackupWalkerController

Backup WalkerController for mixed DMC.

Definition at line 217 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branch(), SimpleFixedNodeBranch::initWalkerController(), and SimpleFixedNodeBranch::resetRun().

branching_cutoff_scheme

std::string branching_cutoff_scheme

scheme of branching cutoff

Definition at line 237 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::initReptile(), SimpleFixedNodeBranch::initWalkerController(), SimpleFixedNodeBranch::registerParameters(), SimpleFixedNodeBranch::resetRun(), SimpleFixedNodeBranch::setBranchCutoff(), and SimpleFixedNodeBranch::SimpleFixedNodeBranch().

BranchMode

BranchModeType BranchMode

Definition at line 134 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branch(), SimpleFixedNodeBranch::checkParameters(), SimpleFixedNodeBranch::collect(), SimpleFixedNodeBranch::finalize(), SimpleFixedNodeBranch::initReptile(), SimpleFixedNodeBranch::initWalkerController(), SimpleFixedNodeBranch::read(), SimpleFixedNodeBranch::reset(), SimpleFixedNodeBranch::resetRun(), and SimpleFixedNodeBranch::SimpleFixedNodeBranch().

debug_disable_branching_

std::string debug_disable_branching_

private

disable branching for debugging

Definition at line 464 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branch(), SimpleFixedNodeBranch::initWalkerController(), and SimpleFixedNodeBranch::registerParameters().

EnergyHist

accumulator_set<FullPrecRealType> EnergyHist

a simple accumulator for energy

Definition at line 221 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branch(), SimpleFixedNodeBranch::checkParameters(), SimpleFixedNodeBranch::collect(), SimpleFixedNodeBranch::finalize(), SimpleFixedNodeBranch::read(), and SimpleFixedNodeBranch::write().

iParam

IParamType iParam

Definition at line 165 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::advanceQMCCounter(), SimpleFixedNodeBranch::branch(), SimpleFixedNodeBranch::collect(), SimpleFixedNodeBranch::finalize(), SimpleFixedNodeBranch::initReptile(), SimpleFixedNodeBranch::initWalkerController(), SimpleFixedNodeBranch::registerParameters(), SimpleFixedNodeBranch::regressQMCCounter(), SimpleFixedNodeBranch::reset(), SimpleFixedNodeBranch::resetRun(), SimpleFixedNodeBranch::SimpleFixedNodeBranch(), and qmcplusplus::TEST_CASE().

LogJacobRef

RealType LogJacobRef

LogJacob.

Definition at line 248 of file SimpleFixedNodeBranch.h.

logN

FullPrecRealType logN

Feed*log(N)

Definition at line 211 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branch(), and SimpleFixedNodeBranch::reset().

LogNorm

std::vector<RealType> LogNorm

LogNorm.

Definition at line 250 of file SimpleFixedNodeBranch.h.

m_param

ParameterSet m_param

set of parameters

Definition at line 239 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::put(), SimpleFixedNodeBranch::registerParameters(), and SimpleFixedNodeBranch::resetRun().

MyEstimator

std::unique_ptr<EstimatorManagerBase> MyEstimator

Definition at line 219 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branch(), SimpleFixedNodeBranch::checkParameters(), SimpleFixedNodeBranch::collect(), SimpleFixedNodeBranch::finalize(), SimpleFixedNodeBranch::getEstimatorManager(), SimpleFixedNodeBranch::initReptile(), SimpleFixedNodeBranch::initWalkerController(), SimpleFixedNodeBranch::put(), SimpleFixedNodeBranch::read(), SimpleFixedNodeBranch::resetRun(), SimpleFixedNodeBranch::setEstimatorManager(), SimpleFixedNodeBranch::start(), and SimpleFixedNodeBranch::write().

myNode

xmlNodePtr myNode

save xml element

Definition at line 213 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::initWalkerController(), SimpleFixedNodeBranch::put(), and SimpleFixedNodeBranch::resetRun().

R2Accepted

accumulator_set<RealType> R2Accepted

a simple accumulator for energy

Definition at line 225 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branch(), SimpleFixedNodeBranch::collect(), SimpleFixedNodeBranch::initReptile(), SimpleFixedNodeBranch::initWalkerController(), SimpleFixedNodeBranch::read(), SimpleFixedNodeBranch::resetRun(), and SimpleFixedNodeBranch::SimpleFixedNodeBranch().

R2Center

accumulator_set<RealType> R2Center

a simple accumulator for reptation's center slice

Definition at line 229 of file SimpleFixedNodeBranch.h.

R2Proposed

accumulator_set<RealType> R2Proposed

a simple accumulator for energy

Definition at line 227 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branch(), SimpleFixedNodeBranch::collect(), SimpleFixedNodeBranch::initReptile(), SimpleFixedNodeBranch::initWalkerController(), SimpleFixedNodeBranch::read(), SimpleFixedNodeBranch::resetRun(), and SimpleFixedNodeBranch::SimpleFixedNodeBranch().

RootName

std::string RootName

root name

Definition at line 235 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::finalize(), SimpleFixedNodeBranch::start(), and SimpleFixedNodeBranch::write().

ScaleNum

unsigned long ScaleNum

Definition at line 245 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branchWeightTau().

ScaleSum

FullPrecRealType ScaleSum

Used for the average scaling.

Definition at line 244 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branchWeightTau().

sParam

std::vector<std::string> sParam

string parameters

Definition at line 241 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branch(), SimpleFixedNodeBranch::initWalkerController(), SimpleFixedNodeBranch::registerParameters(), SimpleFixedNodeBranch::reset(), and SimpleFixedNodeBranch::SimpleFixedNodeBranch().

ToDoSteps

int ToDoSteps

number of remaning steps for a specific tasks

set differently for BranchMode[B_DMCSTAGE]

Definition at line 209 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branch(), SimpleFixedNodeBranch::collect(), SimpleFixedNodeBranch::reset(), and SimpleFixedNodeBranch::resetRun().

VarianceHist

accumulator_set<FullPrecRealType> VarianceHist

a simple accumulator for variance

Definition at line 223 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branch(), SimpleFixedNodeBranch::checkParameters(), SimpleFixedNodeBranch::collect(), and SimpleFixedNodeBranch::read().

vParam

VParamType vParam

Definition at line 203 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branch(), SimpleFixedNodeBranch::branchWeight(), SimpleFixedNodeBranch::branchWeightBare(), SimpleFixedNodeBranch::branchWeightTau(), SimpleFixedNodeBranch::checkParameters(), SimpleFixedNodeBranch::collect(), SimpleFixedNodeBranch::DMCLinkAction(), SimpleFixedNodeBranch::finalize(), SimpleFixedNodeBranch::getEref(), SimpleFixedNodeBranch::getEtrial(), SimpleFixedNodeBranch::getTau(), SimpleFixedNodeBranch::getTauEff(), SimpleFixedNodeBranch::initReptile(), SimpleFixedNodeBranch::initWalkerController(), SimpleFixedNodeBranch::read(), SimpleFixedNodeBranch::registerParameters(), SimpleFixedNodeBranch::reset(), SimpleFixedNodeBranch::resetRun(), SimpleFixedNodeBranch::setBranchCutoff(), SimpleFixedNodeBranch::SimpleFixedNodeBranch(), SimpleFixedNodeBranch::symLinkAction(), SimpleFixedNodeBranch::symLinkActionBare(), and SimpleFixedNodeBranch::write().

WalkerController

std::unique_ptr<WalkerControlBase> WalkerController

WalkerController.

Definition at line 215 of file SimpleFixedNodeBranch.h.

Referenced by SimpleFixedNodeBranch::branch(), SimpleFixedNodeBranch::finalize(), SimpleFixedNodeBranch::flush(), SimpleFixedNodeBranch::initReptile(), SimpleFixedNodeBranch::initWalkerController(), SimpleFixedNodeBranch::reset(), and SimpleFixedNodeBranch::resetRun().

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

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