NonLocalTOperator Struct Reference

Collaboration diagram for NonLocalTOperator:

Public Types
using	RealType = NonLocalData::RealType
using	PosType = NonLocalData::PosType

Public Member Functions
	NonLocalTOperator ()
int	thingsThatShouldBeInMyConstructor (const std::string &non_local_move_option, const double tau, const double alpha, const double gamma)
	replacement for put because wouldn't it be cool to know what the classes configuration actually is. More...
int	put (xmlNodePtr cur)
	initialize the parameters More...
const NonLocalData *	selectMove (RealType prob, const std::vector< NonLocalData > &txy)
	select the move for a given probability More...
const NonLocalData *	selectMove (RealType prob, int iel)
	select the move for a given probability using internal txy_by_elec_ More...
void	groupByElectron (size_t num_elec, const std::vector< NonLocalData > &txy)
	sort all the Txy elements by electron More...

Private Attributes
RealType	tau_
RealType	alpha_
RealType	gamma_
RealType	plusFactor
	factor applied on >0 weight More...
RealType	minusFactor
	factor applied on <=0 weight More...
std::vector< RealType >	txy_scan_
std::vector< std::vector< NonLocalData > >	txy_by_elec_

Detailed Description

Definition at line 37 of file NonLocalTOperator.h.

Member Typedef Documentation

PosType

using PosType = NonLocalData::PosType

Definition at line 40 of file NonLocalTOperator.h.

RealType

using RealType = NonLocalData::RealType

Definition at line 39 of file NonLocalTOperator.h.

Constructor & Destructor Documentation

NonLocalTOperator()

NonLocalTOperator

(

)

Definition at line 24 of file NonLocalTOperator.cpp.

: tau_(0.01), alpha_(0.0), gamma_(0.0) {}

Member Function Documentation

groupByElectron()

void groupByElectron	(	size_t	num_elec,
		const std::vector< NonLocalData > &	txy
	)

sort all the Txy elements by electron

Definition at line 124 of file NonLocalTOperator.cpp.

References NonLocalTOperator::txy_by_elec_.

Referenced by NonLocalECPotential::makeNonLocalMovesPbyP(), and qmcplusplus::TEST_CASE().

{
  txy_by_elec_.resize(num_elec);
  for (int i = 0; i < num_elec; i++)
    txy_by_elec_[i].clear();

  for (int i = 0; i < txy.size(); i++)
  {
    assert(txy[i].PID >= 0 && txy[i].PID < num_elec);
    txy_by_elec_[txy[i].PID].push_back(txy[i]);
  }
}

put()

int put

(

xmlNodePtr

cur

)

initialize the parameters

process options related to TMoves

Returns

Tmove version Turns out this wants the NodePtr to the entire driver block.

Definition at line 30 of file NonLocalTOperator.cpp.

References ParameterSet::add(), NonLocalTOperator::alpha_, qmcplusplus::app_log(), NonLocalTOperator::gamma_, NonLocalTOperator::minusFactor, NonLocalTOperator::plusFactor, ParameterSet::put(), NonLocalTOperator::tau_, qmcplusplus::TMOVE_OFF, qmcplusplus::TMOVE_V0, qmcplusplus::TMOVE_V1, and qmcplusplus::TMOVE_V3.

Referenced by NonLocalECPotential::setNonLocalMoves().

{
  std::string use_tmove = "no";
  ParameterSet m_param;
  m_param.add(tau_, "timeStep");
  m_param.add(tau_, "timestep");
  m_param.add(tau_, "Tau");
  m_param.add(tau_, "tau");
  m_param.add(alpha_, "alpha");
  m_param.add(gamma_, "gamma");
  m_param.add(use_tmove, "nonlocalmove");
  m_param.add(use_tmove, "nonlocalmoves");
  bool success = m_param.put(cur);
  plusFactor   = tau_ * gamma_;
  minusFactor  = -tau_ * (1.0 - alpha_ * (1.0 + gamma_));
  int v_tmove  = TMOVE_OFF;
  std::ostringstream o;
  if (use_tmove == "no")
  {
    v_tmove = TMOVE_OFF;
    o << "  Using Locality Approximation";
  }
  else if (use_tmove == "yes" || use_tmove == "v0")
  {
    v_tmove = TMOVE_V0;
    o << "  Using Non-local T-moves v0, M. Casula, PRB 74, 161102(R) (2006)";
  }
  else if (use_tmove == "v1")
  {
    v_tmove = TMOVE_V1;
    o << "  Using Non-local T-moves v1, M. Casula et al., JCP 132, 154113 (2010)";
  }
  else if (use_tmove == "v3")
  {
    v_tmove = TMOVE_V3;
    o << "  Using Non-local T-moves v3, an approximation to v1";
  }
  else
    throw std::runtime_error("NonLocalTOperator::put unknown nonlocalmove option " + use_tmove);

#pragma omp master
  app_log() << o.str() << std::endl;

  return v_tmove;
}

selectMove() [1/2]

const NonLocalData * selectMove	(	RealType	prob,
		const std::vector< NonLocalData > &	txy
	)

select the move for a given probability

Parameters

prob	value [0,1)
txy	a given Txy collection

Returns

pointer to NonLocalData

Definition at line 101 of file NonLocalTOperator.cpp.

References NonLocalTOperator::minusFactor, NonLocalTOperator::plusFactor, and NonLocalTOperator::txy_scan_.

Referenced by NonLocalECPotential::makeNonLocalMovesPbyP(), and qmcplusplus::TEST_CASE().

{
  // txy_scan_[0] = 1.0, txy_scan_[i>0] = txy_scan_[i-1] + txy[i-1].Weight (modified)
  txy_scan_.resize(txy.size());
  RealType wgt_t = 1.0;
  for (int i = 0; i < txy.size(); i++)
  {
    txy_scan_[i] = wgt_t;
    if (txy[i].Weight > 0)
      wgt_t += txy[i].Weight * plusFactor;
    else
      wgt_t += txy[i].Weight * minusFactor;
  }

  const RealType target = prob * wgt_t;
  // find ibar which satisify txy_scan_[ibar-1] <= target < txy_scan_[ibar]
  int ibar = 0;
  while (ibar < txy_scan_.size() && txy_scan_[ibar] <= target)
    ibar++;

  return ibar > 0 ? &(txy[ibar - 1]) : nullptr;
}

selectMove() [2/2]

const NonLocalData* selectMove ( RealType  prob, int  iel  )

inline

select the move for a given probability using internal txy_by_elec_

Parameters

prob	value [0,1)
iel	reference electron

Returns

pointer to NonLocalData

Definition at line 66 of file NonLocalTOperator.h.

References NonLocalTOperator::selectMove(), and NonLocalTOperator::txy_by_elec_.

Referenced by NonLocalTOperator::selectMove().

{ return selectMove(prob, txy_by_elec_[iel]); }

thingsThatShouldBeInMyConstructor()

int thingsThatShouldBeInMyConstructor	(	const std::string &	non_local_move_option,
		const double	tau,
		const double	alpha,
		const double	gamma
	)

replacement for put because wouldn't it be cool to know what the classes configuration actually is.

Definition at line 76 of file NonLocalTOperator.cpp.

References NonLocalTOperator::alpha_, NonLocalTOperator::gamma_, NonLocalTOperator::minusFactor, NonLocalTOperator::plusFactor, NonLocalTOperator::tau_, qmcplusplus::TMOVE_OFF, qmcplusplus::TMOVE_V0, qmcplusplus::TMOVE_V1, and qmcplusplus::TMOVE_V3.

Referenced by NonLocalECPotential::setNonLocalMoves(), and qmcplusplus::TEST_CASE().

{
  tau_        = tau;
  alpha_      = alpha;
  gamma_      = gamma;
  plusFactor  = tau_ * gamma_;
  minusFactor = -tau_ * (1.0 - alpha_ * (1.0 + gamma_));
  int v_tmove = TMOVE_OFF;

  if (non_local_move_option == "no")
    v_tmove = TMOVE_OFF;
  else if (non_local_move_option == "yes" || non_local_move_option == "v0")
    v_tmove = TMOVE_V0;
  else if (non_local_move_option == "v1")
    v_tmove = TMOVE_V1;
  else if (non_local_move_option == "v3")
    v_tmove = TMOVE_V3;
  else
    throw std::runtime_error("NonLocalTOperator::put unknown nonlocalmove option " + non_local_move_option);
  return v_tmove;
}

Member Data Documentation

alpha_

RealType alpha_

private

Definition at line 73 of file NonLocalTOperator.h.

Referenced by NonLocalTOperator::put(), and NonLocalTOperator::thingsThatShouldBeInMyConstructor().

gamma_

RealType gamma_

private

Definition at line 74 of file NonLocalTOperator.h.

Referenced by NonLocalTOperator::put(), and NonLocalTOperator::thingsThatShouldBeInMyConstructor().

minusFactor

RealType minusFactor

private

factor applied on <=0 weight

Definition at line 78 of file NonLocalTOperator.h.

Referenced by NonLocalTOperator::put(), NonLocalTOperator::selectMove(), and NonLocalTOperator::thingsThatShouldBeInMyConstructor().

plusFactor

RealType plusFactor

private

factor applied on >0 weight

Definition at line 76 of file NonLocalTOperator.h.

Referenced by NonLocalTOperator::put(), NonLocalTOperator::selectMove(), and NonLocalTOperator::thingsThatShouldBeInMyConstructor().

tau_

RealType tau_

private

Definition at line 72 of file NonLocalTOperator.h.

Referenced by NonLocalTOperator::put(), and NonLocalTOperator::thingsThatShouldBeInMyConstructor().

txy_by_elec_

std::vector<std::vector<NonLocalData> > txy_by_elec_

private

Definition at line 82 of file NonLocalTOperator.h.

Referenced by NonLocalTOperator::groupByElectron(), and NonLocalTOperator::selectMove().

txy_scan_

std::vector<RealType> txy_scan_

private

Definition at line 80 of file NonLocalTOperator.h.

Referenced by NonLocalTOperator::selectMove().

---

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/NonLocalTOperator.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/NonLocalTOperator.cpp