Reptile Class Reference

Inheritance diagram for Reptile:

Collaboration diagram for Reptile:

Public Types
using	WP = WalkerProperties::Indexes
using	Walker_t = MCWalkerConfiguration::Walker_t
using	WalkerIter_t = MCWalkerConfiguration::iterator
using	ReptileConfig_t = std::vector< Walker_t::ParticlePos >
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
	Reptile (MCWalkerConfiguration &W, WalkerIter_t start, WalkerIter_t end)
	~Reptile ()
IndexType	size ()
Walker_t &	operator[] (IndexType i)
IndexType	wrapIndex (IndexType repindex)
Walker_t &	getWalker (IndexType i)
IndexType	getBeadIndex (IndexType i)
Walker_t &	getBead (IndexType i)
Walker_t &	getHead ()
Walker_t &	getTail ()
Walker_t &	getNext ()
Walker_t &	getCenter ()
void	flip ()
void	setDirection (IndexType dir)
void	setBead (Walker_t &walker, IndexType i)
void	setHead (Walker_t &overwrite)
Walker_t &	getNewHead ()
void	saveAction (Walker_t &walker, IndexType d, RealType val, IndexType nPsi=0)
RealType	getDirectionalAction (Walker_t &walker, IndexType d, IndexType nPsi=0)
RealType	getLinkAction (Walker_t &new_walker, Walker_t &old_walker, IndexType d, IndexType nPsi=0)
void	saveTransProb (Walker_t &walker, IndexType d, RealType val, IndexType nPsi=0)
void	saveTransProb (ParticleSet &W, IndexType d, RealType val, IndexType nPsi=0)
RealType	getTransProb (Walker_t &walker, IndexType d, RealType nPsi=0)
RealType	getTransProb (ParticleSet &W, IndexType d, RealType nPsi=0)
void	printState ()
RealType	getTau ()
void	setTau (RealType t)
Walker_t::ParticlePos	linearInterp (RealType t)
ReptileConfig_t	getReptileSlicePositions (RealType tau, RealType beta)
void	setReptileSlicePositions (ReptileConfig_t &rept)
void	setReptileSlicePositions (Walker_t::ParticlePos R)

Public Attributes
std::vector< IndexType >	Action
std::vector< IndexType >	TransProb
RealType	forwardprob
RealType	backwardprob
RealType	forwardaction
RealType	backwardaction
RealType	tau
MCWalkerConfiguration &	w
WalkerIter_t	repstart
WalkerIter_t	repend
IndexType	direction
IndexType	headindex
IndexType	nbeads
Walker_t *	prophead

Detailed Description

Definition at line 37 of file Reptile.h.

Member Typedef Documentation

ReptileConfig_t

using ReptileConfig_t = std::vector<Walker_t::ParticlePos>

Definition at line 45 of file Reptile.h.

Walker_t

using Walker_t = MCWalkerConfiguration::Walker_t

Definition at line 41 of file Reptile.h.

WalkerIter_t

using WalkerIter_t = MCWalkerConfiguration::iterator

Definition at line 44 of file Reptile.h.

WP

using WP = WalkerProperties::Indexes

Definition at line 40 of file Reptile.h.

Constructor & Destructor Documentation

Reptile()

Reptile ( MCWalkerConfiguration &  W, WalkerIter_t  start, WalkerIter_t  end  )

inline

Definition at line 62 of file Reptile.h.

References Reptile::Action, ParticleSet::addProperty(), Reptile::nbeads, Reptile::repend, Reptile::repstart, Reptile::TransProb, and Reptile::w.

      : w(W),
        repstart(start),
        repend(end),
        direction(1),
        headindex(0),
        prophead(0) //, r2prop(0.0), r2accept(0.0),tau(0.0)
  {
    Action.resize(3);
    Action[0] = w.addProperty("ActionBackward");
    Action[1] = w.addProperty("ActionForward");
    Action[2] = w.addProperty("ActionLocal");
    TransProb.resize(2);
    TransProb[0] = w.addProperty("TransProbBackward");
    TransProb[1] = w.addProperty("TransProbForward");

    nbeads = repend - repstart;
  }

~Reptile()

~Reptile ( )

inline

Definition at line 81 of file Reptile.h.

{}

Member Function Documentation

flip()

void flip ( )

inline

Definition at line 103 of file Reptile.h.

References Reptile::direction, Reptile::headindex, and Reptile::wrapIndex().

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

  {
    // direction*=-1;
    // headindex = getBeadIndex(nbeads-1);
    headindex = wrapIndex(headindex - direction);
    direction *= -1;
  }

getBead()

Walker_t& getBead ( IndexType  i )

inline

Definition at line 96 of file Reptile.h.

References Reptile::getBeadIndex(), and Reptile::getWalker().

Referenced by Reptile::linearInterp(), Reptile::printState(), Reptile::setHead(), and Reptile::setReptileSlicePositions().

{ return getWalker(getBeadIndex(i)); }

getBeadIndex()

IndexType getBeadIndex ( IndexType  i )

inline

Definition at line 95 of file Reptile.h.

References Reptile::direction, Reptile::headindex, and Reptile::wrapIndex().

Referenced by Reptile::getBead(), Reptile::getCenter(), Reptile::getHead(), Reptile::getNewHead(), Reptile::getNext(), Reptile::getTail(), Reptile::operator[](), Reptile::printState(), Reptile::setBead(), and Reptile::setHead().

{ return wrapIndex(headindex + direction * i); }

getCenter()

Walker_t& getCenter ( )

inline

Definition at line 100 of file Reptile.h.

References Reptile::getBeadIndex(), Reptile::getWalker(), and Reptile::nbeads.

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

{ return getWalker(getBeadIndex((nbeads - 1) / 2)); }

getDirectionalAction()

RealType getDirectionalAction ( Walker_t &  walker, IndexType  d, IndexType  nPsi = 0  )

inline

Definition at line 144 of file Reptile.h.

References Reptile::Action, Reptile::direction, and qmcplusplus::walker.

Referenced by Reptile::getLinkAction().

  {
    //IndexType repdirection=circbuffer.get_direction();
    IndexType actionindex = 2;
    if (d != 0)
      actionindex = (1 - direction * d) / 2;

    return walker.Properties(nPsi, Action[actionindex]);
  }

getHead()

Walker_t& getHead ( )

inline

Definition at line 97 of file Reptile.h.

References Reptile::getBeadIndex(), and Reptile::getWalker().

Referenced by RMCLocalEnergyEstimator::accumulate(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), SimpleFixedNodeBranch::collect(), and Reptile::linearInterp().

{ return getWalker(getBeadIndex(0)); }

getLinkAction()

RealType getLinkAction ( Walker_t &  new_walker, Walker_t &  old_walker, IndexType  d, IndexType  nPsi = 0  )

inline

Definition at line 154 of file Reptile.h.

References Reptile::getDirectionalAction().

  {
    RealType af = getDirectionalAction(old_walker, +1, nPsi);
    RealType ab = getDirectionalAction(new_walker, -1, nPsi);
    RealType a0 = getDirectionalAction(old_walker, 0, nPsi) + getDirectionalAction(new_walker, 0, nPsi);
    return af + ab + a0;
  }

getNewHead()

Walker_t& getNewHead ( )

inline

Definition at line 128 of file Reptile.h.

References Reptile::getBeadIndex(), Reptile::getWalker(), Reptile::headindex, and Reptile::nbeads.

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

  {
    //overwrite last element.
    headindex = getBeadIndex(nbeads - 1); //sets to position of tail.
    return getWalker(headindex);
  }

getNext()

Walker_t& getNext ( )

inline

Definition at line 99 of file Reptile.h.

References Reptile::getBeadIndex(), Reptile::getWalker(), and Reptile::nbeads.

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

{ return getWalker(getBeadIndex(nbeads - 2)); }

getReptileSlicePositions()

ReptileConfig_t getReptileSlicePositions ( RealType  tau, RealType  beta  )

inline

Definition at line 249 of file Reptile.h.

References Reptile::linearInterp(), and Reptile::tau.

  {
    IndexType nbeads_new = IndexType(beta / tau);
    ReptileConfig_t new_reptile_coords(0);

    for (IndexType i = 0; i < nbeads_new; i++)
      new_reptile_coords.push_back(linearInterp(tau * i));

    return new_reptile_coords;
  }

getTail()

Walker_t& getTail ( )

inline

Definition at line 98 of file Reptile.h.

References Reptile::getBeadIndex(), Reptile::getWalker(), and Reptile::nbeads.

Referenced by RMCLocalEnergyEstimator::accumulate(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), SimpleFixedNodeBranch::collect(), and Reptile::linearInterp().

{ return getWalker(getBeadIndex(nbeads - 1)); }

getTau()

RealType getTau ( )

inline

Definition at line 218 of file Reptile.h.

References Reptile::tau.

{ return tau; }

getTransProb() [1/2]

RealType getTransProb ( Walker_t &  walker, IndexType  d, RealType  nPsi = 0  )

inline

Definition at line 175 of file Reptile.h.

References Reptile::direction, Reptile::TransProb, and qmcplusplus::walker.

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

  {
    //IndexType repdirection=circbuffer.get_direction();
    IndexType transindex = (1 - d * direction) / 2;
    return walker.Properties(nPsi, TransProb[transindex]);
  }

getTransProb() [2/2]

RealType getTransProb ( ParticleSet &  W, IndexType  d, RealType  nPsi = 0  )

inline

Definition at line 181 of file Reptile.h.

References Reptile::direction, ParticleSet::Properties, and Reptile::TransProb.

  {
    //IndexType repdirection=circbuffer.get_direction();
    IndexType transindex = (1 - d * direction) / 2;
    return W.Properties(nPsi, TransProb[transindex]);
  }

getWalker()

Walker_t& getWalker ( IndexType  i )

inline

Definition at line 89 of file Reptile.h.

References Reptile::repstart, and Reptile::wrapIndex().

Referenced by Reptile::getBead(), Reptile::getCenter(), Reptile::getHead(), Reptile::getNewHead(), Reptile::getNext(), Reptile::getTail(), Reptile::operator[](), and Reptile::setBead().

  {
    WalkerIter_t bead = repstart + wrapIndex(i);
    return **bead;
  }

linearInterp()

Walker_t::ParticlePos linearInterp ( RealType  t )

inline

Definition at line 224 of file Reptile.h.

References Reptile::getBead(), Reptile::getHead(), Reptile::getTail(), Reptile::nbeads, Walker< t_traits, p_traits >::R, and Reptile::tau.

Referenced by Reptile::getReptileSlicePositions().

  {
    IndexType nbead =
        IndexType(t / tau); //Calculate the lower bound on the timeslice.  t is between binnum*Tau and (binnum+1)Tau
    RealType beadfrac = t / tau - nbead; //the fractional coordinate between n and n+1 bead
    if (nbead <= 0)
    {
      ParticleSet::ParticlePos result = getHead().R;
      return result;
    }
    else if (nbead >= nbeads - 1)
    {
      ParticleSet::ParticlePos result = getTail().R;
      return result;
    }

    else
    {
      Walker_t::ParticlePos dR(getBead(nbead + 1).R), interpR(getBead(nbead).R);
      dR = dR - getBead(nbead).R;

      interpR = getBead(nbead).R + beadfrac * dR;
      return interpR;
    }
  }

operator[]()

Walker_t& operator[] ( IndexType  i )

inline

Definition at line 85 of file Reptile.h.

References Reptile::getBeadIndex(), and Reptile::getWalker().

{ return getWalker(getBeadIndex(i)); }

printState()

void printState ( )

inline

Definition at line 188 of file Reptile.h.

References Reptile::Action, qmcplusplus::app_log(), Reptile::direction, Reptile::getBead(), Reptile::getBeadIndex(), Reptile::headindex, Reptile::nbeads, Walker< t_traits, p_traits >::Properties, Walker< t_traits, p_traits >::R, and Reptile::tau.

  {
    app_log() << "********PRINT REPTILE STATE*********\n";
    app_log() << "Direction=" << direction << "  Headindex=" << headindex << "  tail=" << getBeadIndex(nbeads - 1)
              << "\n  next=" << getBeadIndex(nbeads - 2) << "  nbeads=" << nbeads << std::endl;
    app_log() << "BeadIndex\tWrapIndex\tEnergy\tAction[0]\tAction[1]\tAction[2]\t\n";
    for (int i = 0; i < nbeads; i++)
    {
      app_log() << i << "\t" << getBeadIndex(i) << "\t" << getBead(i).Properties(WP::LOCALENERGY) << "\t"
                << getBead(i).Properties(Action[0]) << "\t" << getBead(i).Properties(Action[1]) << "\t"
                << getBead(i).Properties(Action[2]) << "\n";
    }
    app_log() << "POSITIONS===============:\n";
    for (int i = 0; i < nbeads; i++)
    {
      //  app_log()<<i<<"\t1"<<1<<"\t"<<getBead(i).R[0]<<"\n";
      //  app_log()<<i<<"\t2"<<2<<"\t"<<getBead(i).R[1]<<"\n";
      app_log() << "BEAD #" << i << " tau = " << tau * i << std::endl;
      app_log() << getBead(i).R << std::endl;
    }
    app_log() << "GVECS===============:\n";
    for (int i = 0; i < nbeads; i++)
    {
      //      app_log()<<i<<"\t1"<<1<<"\t"<<getBead(i).G[0]<<"\n";
      //      app_log()<<i<<"\t2"<<2<<"\t"<<getBead(i).G[1]<<"\n";
      app_log() << "BEAD #" << i << " tau = " << tau * i << std::endl;
      app_log() << getBead(i).G << std::endl;
    }
    app_log() << "************************************\n";
  }

saveAction()

void saveAction ( Walker_t &  walker, IndexType  d, RealType  val, IndexType  nPsi = 0  )

inline

Definition at line 135 of file Reptile.h.

References Reptile::Action, Reptile::direction, and qmcplusplus::walker.

Referenced by RMCUpdateAllWithDrift::advanceWalkersVMC().

  {
    //IndexType repdirection=circbuffer.get_direction();
    IndexType actionindex = 2;
    if (direction != 0)
      actionindex = (1 - d * direction) / 2;
    walker.Properties(nPsi, Action[actionindex]) = val;
  }

saveTransProb() [1/2]

void saveTransProb ( Walker_t &  walker, IndexType  d, RealType  val, IndexType  nPsi = 0  )

inline

Definition at line 162 of file Reptile.h.

References Reptile::direction, Reptile::TransProb, and qmcplusplus::walker.

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

  {
    //IndexType repdirection=circbuffer.get_direction();
    IndexType transindex                           = (1 - d * direction) / 2;
    walker.Properties(nPsi, TransProb[transindex]) = val;
  }

saveTransProb() [2/2]

void saveTransProb ( ParticleSet &  W, IndexType  d, RealType  val, IndexType  nPsi = 0  )

inline

Definition at line 169 of file Reptile.h.

References Reptile::direction, ParticleSet::Properties, and Reptile::TransProb.

  {
    //IndexType repdirection=circbuffer.get_direction();
    IndexType transindex                      = (1 - d * direction) / 2;
    W.Properties(nPsi, TransProb[transindex]) = val;
  }

setBead()

void setBead ( Walker_t &  walker, IndexType  i  )

inline

Definition at line 113 of file Reptile.h.

References Reptile::getBeadIndex(), Reptile::getWalker(), and qmcplusplus::walker.

  {
    IndexType index = getBeadIndex(i);
    Walker_t& newbead(getWalker(index));
    newbead = walker; //This should be a hard copy
  }

setDirection()

void setDirection ( IndexType  dir )

inline

Definition at line 111 of file Reptile.h.

References Reptile::direction.

{ direction = dir; }

setHead()

void setHead ( Walker_t &  overwrite )

inline

Definition at line 120 of file Reptile.h.

References Reptile::getBead(), Reptile::getBeadIndex(), Reptile::headindex, and Reptile::nbeads.

  {
    //overwrite last element.
    headindex = getBeadIndex(nbeads - 1); //sets to position of tail.
    Walker_t& newhead(getBead(0));
    newhead = overwrite;
  }

setReptileSlicePositions() [1/2]

void setReptileSlicePositions ( ReptileConfig_t &  rept )

inline

Definition at line 260 of file Reptile.h.

References Reptile::getBead(), Reptile::nbeads, and Walker< t_traits, p_traits >::R.

  {
    if (rept.size() == nbeads)
    {
      for (int i = 0; i < nbeads; i++)
        getBead(i).R = rept[i];
    }
    else
      ;
  }

setReptileSlicePositions() [2/2]

void setReptileSlicePositions ( Walker_t::ParticlePos  R )

inline

Definition at line 271 of file Reptile.h.

References Reptile::getBead(), Reptile::nbeads, and Walker< t_traits, p_traits >::R.

  {
    for (int i = 0; i < nbeads; i++)
      getBead(i).R = R;
  }

setTau()

void setTau ( RealType  t )

inline

Definition at line 219 of file Reptile.h.

References Reptile::tau.

{ tau = t; }

size()

IndexType size ( void  )

inline

Definition at line 83 of file Reptile.h.

References Reptile::nbeads.

{ return nbeads; }

wrapIndex()

IndexType wrapIndex ( IndexType  repindex )

inline

Definition at line 87 of file Reptile.h.

References Reptile::nbeads.

Referenced by Reptile::flip(), Reptile::getBeadIndex(), and Reptile::getWalker().

{ return (repindex % nbeads + nbeads) % nbeads; }

Member Data Documentation

Action

std::vector<IndexType> Action

Definition at line 47 of file Reptile.h.

Referenced by RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), Reptile::getDirectionalAction(), Reptile::printState(), Reptile::Reptile(), and Reptile::saveAction().

backwardaction

RealType backwardaction

Definition at line 53 of file Reptile.h.

backwardprob

RealType backwardprob

Definition at line 51 of file Reptile.h.

direction

IndexType direction

Definition at line 59 of file Reptile.h.

Referenced by RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), Reptile::flip(), Reptile::getBeadIndex(), Reptile::getDirectionalAction(), Reptile::getTransProb(), Reptile::printState(), Reptile::saveAction(), Reptile::saveTransProb(), and Reptile::setDirection().

forwardaction

RealType forwardaction

Definition at line 52 of file Reptile.h.

forwardprob

RealType forwardprob

Definition at line 50 of file Reptile.h.

headindex

IndexType headindex

Definition at line 59 of file Reptile.h.

Referenced by Reptile::flip(), Reptile::getBeadIndex(), Reptile::getNewHead(), Reptile::printState(), and Reptile::setHead().

nbeads

IndexType nbeads

Definition at line 59 of file Reptile.h.

Referenced by Reptile::getCenter(), Reptile::getNewHead(), Reptile::getNext(), Reptile::getTail(), RMCUpdateAllWithDrift::initWalkers(), RMCUpdatePbyPWithDrift::initWalkers(), Reptile::linearInterp(), Reptile::printState(), Reptile::Reptile(), Reptile::setHead(), Reptile::setReptileSlicePositions(), Reptile::size(), and Reptile::wrapIndex().

prophead

Walker_t* prophead

Definition at line 60 of file Reptile.h.

repend

WalkerIter_t repend

Definition at line 58 of file Reptile.h.

Referenced by Reptile::Reptile().

repstart

WalkerIter_t repstart

Definition at line 58 of file Reptile.h.

Referenced by Reptile::getWalker(), and Reptile::Reptile().

tau

RealType tau

Definition at line 55 of file Reptile.h.

Referenced by Reptile::getReptileSlicePositions(), Reptile::getTau(), Reptile::linearInterp(), Reptile::printState(), and Reptile::setTau().

TransProb

std::vector<IndexType> TransProb

Definition at line 48 of file Reptile.h.

Referenced by RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), Reptile::getTransProb(), Reptile::Reptile(), and Reptile::saveTransProb().

w

MCWalkerConfiguration& w

Definition at line 57 of file Reptile.h.

Referenced by Reptile::Reptile().

---

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

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