CountingGaussianRegion Class Reference

Collaboration diagram for CountingGaussianRegion:

Public Types
using	RealType = QMCTraits::RealType
using	PosType = QMCTraits::PosType
using	TensorType = QMCTraits::TensorType
using	real_type = optimize::VariableSet::real_type
using	opt_variables_type = optimize::VariableSet

Public Member Functions
	CountingGaussianRegion (ParticleSet &P)
	CountingGaussianRegion (int n)
int	size () const
const opt_variables_type &	getVars (int I)
int	total_num_derivs ()
int	max_num_derivs () const
RealType &	dLval_saved (int I, int p, int i)
void	addFunc (std::unique_ptr< CountingGaussian > func, std::string fid)
void	initialize ()
void	checkInVariables (opt_variables_type &active)
void	checkOutVariables (const opt_variables_type &active)
void	resetParameters (const opt_variables_type &active)
void	acceptMove (ParticleSet &P, int iat)
void	restore (int iat)
void	reportStatus (std::ostream &os)
std::unique_ptr< CountingGaussianRegion >	makeClone ()
bool	put (xmlNodePtr cur)
void	evaluate (const ParticleSet &P)
void	evaluate_print (std::ostream &os, const ParticleSet &P)
void	evaluateTemp (const ParticleSet &P, int iat)
void	evaluateTemp_print (std::ostream &os, const ParticleSet &P)
void	evaluateTempDerivatives (ParticleSet &P, const int I, int iat, Matrix< RealType > &dNdiff)
void	evaluateDerivatives (ParticleSet &P, int I, Matrix< PosType > &FCgrad, Matrix< RealType > &dNsum, Matrix< RealType > &dNggsum, Matrix< RealType > &dNlapsum, std::vector< RealType > &dNFNggsum)

Public Attributes
std::vector< std::unique_ptr< CountingGaussian > >	C
RealType	Nval_t
std::string	Cref_id
std::unique_ptr< CountingGaussian >	Cref
int	num_els
int	num_regions
std::vector< std::string >	C_id
Matrix< RealType >	val
std::vector< RealType >	sum
Matrix< PosType >	grad
Matrix< RealType >	lap
std::vector< RealType >	Nval
Matrix< RealType >	Lval
Matrix< PosType >	Lgrad
Matrix< RealType >	Llap
std::vector< RealType >	Lmax
std::vector< RealType >	val_t
std::vector< RealType >	sum_t
std::vector< PosType >	grad_t
std::vector< RealType >	lap_t
std::vector< RealType >	Lval_t
std::vector< PosType >	Lgrad_t
std::vector< RealType >	Llap_t
RealType	Lmax_t
std::vector< RealType >	_dLval_saved

Detailed Description

Definition at line 23 of file CountingGaussianRegion.h.

Member Typedef Documentation

opt_variables_type

using opt_variables_type = optimize::VariableSet

Definition at line 33 of file CountingGaussianRegion.h.

PosType

using PosType = QMCTraits::PosType

Definition at line 29 of file CountingGaussianRegion.h.

real_type

using real_type = optimize::VariableSet::real_type

Definition at line 32 of file CountingGaussianRegion.h.

RealType

using RealType = QMCTraits::RealType

Definition at line 27 of file CountingGaussianRegion.h.

TensorType

using TensorType = QMCTraits::TensorType

Definition at line 30 of file CountingGaussianRegion.h.

Constructor & Destructor Documentation

CountingGaussianRegion() [1/2]

CountingGaussianRegion ( ParticleSet &  P )

inline

Definition at line 80 of file CountingGaussianRegion.h.

References ParticleSet::getTotalNum(), and CountingGaussianRegion::num_els.

{ num_els = P.getTotalNum(); }

CountingGaussianRegion() [2/2]

CountingGaussianRegion ( int  n )

inline

Definition at line 81 of file CountingGaussianRegion.h.

: num_els(n) { }

Member Function Documentation

acceptMove()

void acceptMove ( ParticleSet &  P, int  iat  )

inline

Definition at line 160 of file CountingGaussianRegion.h.

References CountingGaussianRegion::grad, CountingGaussianRegion::grad_t, I, CountingGaussianRegion::lap, CountingGaussianRegion::lap_t, CountingGaussianRegion::Lgrad, CountingGaussianRegion::Lgrad_t, CountingGaussianRegion::Llap, CountingGaussianRegion::Llap_t, CountingGaussianRegion::Lmax, CountingGaussianRegion::Lmax_t, CountingGaussianRegion::Lval, CountingGaussianRegion::Lval_t, CountingGaussianRegion::num_regions, CountingGaussianRegion::Nval, CountingGaussianRegion::Nval_t, CountingGaussianRegion::sum, CountingGaussianRegion::sum_t, CountingGaussianRegion::val, and CountingGaussianRegion::val_t.

  {
    Nval[iat] = Nval_t;
    Lmax[iat] = Lmax_t;
    for (int I = 0; I < num_regions; ++I)
    {
      sum[I]       = sum_t[I];
      val(I, iat)  = val_t[I];
      grad(I, iat) = grad_t[I];
      lap(I, iat)  = lap_t[I];

      Lval(I, iat)  = Lval_t[I];
      Lgrad(I, iat) = Lgrad_t[I];
      Llap(I, iat)  = Llap_t[I];
    }
  }

addFunc()

void addFunc ( std::unique_ptr< CountingGaussian >  func, std::string  fid  )

inline

Definition at line 107 of file CountingGaussianRegion.h.

References CountingGaussianRegion::C, and CountingGaussianRegion::C_id.

  {
    C_id.push_back(fid);
    C.push_back(std::move(func));
  }

checkInVariables()

void checkInVariables ( opt_variables_type &  active )

inline

Definition at line 144 of file CountingGaussianRegion.h.

References CountingGaussianRegion::C.

  {
    for (auto it = C.begin(); it != C.end(); ++it)
      (*it)->checkInVariables(active);
  }

checkOutVariables()

void checkOutVariables ( const opt_variables_type &  active )

inline

Definition at line 149 of file CountingGaussianRegion.h.

References CountingGaussianRegion::C.

  {
    for (auto it = C.begin(); it != C.end(); ++it)
      (*it)->checkOutVariables(active);
  }

dLval_saved()

RealType& dLval_saved ( int  I, int  p, int  i  )

inline

Definition at line 102 of file CountingGaussianRegion.h.

References CountingGaussianRegion::_dLval_saved, I, CountingGaussianRegion::max_num_derivs(), and CountingGaussianRegion::num_els.

Referenced by CountingGaussianRegion::evaluateDerivatives(), and CountingGaussianRegion::evaluateTempDerivatives().

  {
    return _dLval_saved[I * max_num_derivs() * num_els + p * num_els + i];
  }

evaluate()

void evaluate ( const ParticleSet &  P )

inline

Definition at line 237 of file CountingGaussianRegion.h.

References Matrix< T, Alloc >::begin(), CountingGaussianRegion::C, qmcplusplus::dot(), Matrix< T, Alloc >::end(), qmcplusplus::exp(), CountingGaussianRegion::grad, I, CountingGaussianRegion::lap, CountingGaussianRegion::Lgrad, CountingGaussianRegion::Llap, CountingGaussianRegion::Lmax, CountingGaussianRegion::Lval, CountingGaussianRegion::num_els, CountingGaussianRegion::num_regions, CountingGaussianRegion::Nval, ParticleSet::R, CountingGaussianRegion::sum, and CountingGaussianRegion::val.

Referenced by CountingGaussianRegion::evaluateDerivatives().

  {
    // clear arrays
    std::fill(val.begin(), val.end(), 0);
    std::fill(sum.begin(), sum.end(), 0);
    std::fill(grad.begin(), grad.end(), 0);
    std::fill(lap.begin(), lap.end(), 0);
    std::fill(Lval.begin(), Lval.end(), 0);
    std::fill(Lgrad.begin(), Lgrad.end(), 0);
    std::fill(Llap.begin(), Llap.end(), 0);
    std::fill(Nval.begin(), Nval.end(), 0);
    std::fill(Lmax.begin(), Lmax.end(), 0);
    // temporary variables: Lval = ln(C), Lgrad = \nabla ln(C), Llap = \nabla^2 ln(C)
    for (int i = 0; i < num_els; ++i)
    {
      for (int I = 0; I < num_regions; ++I)
      {
        C[I]->evaluateLog(P.R[i], Lval(I, i), Lgrad(I, i), Llap(I, i));
        if (Lval(I, i) > Lmax[i])
          Lmax[i] = Lval(I, i);
      }
      // build counting function values; subtract off largest log value
      for (int I = 0; I < num_regions; ++I)
      {
        val(I, i) = std::exp(Lval(I, i) - Lmax[i]);
        Nval[i] += val(I, i);
      }
      PosType gLN_sum  = 0; // \sum\limits_I \nabla L_{Ii} N_{Ii}
      RealType lLN_sum = 0; // \sum\limits_I \nabla^2 L_{Ii} N_{Ii}
      // build normalized counting function value, intermediate values for gradient
      for (int I = 0; I < num_regions; ++I)
      {
        val(I, i) = val(I, i) / Nval[i];
        sum[I]  += val(I, i);
        gLN_sum += Lgrad(I, i) * val(I, i);
        lLN_sum += Llap(I, i) * val(I, i);
      }
      RealType gLgN_sum = 0; // \sum\limits_{I} \nabla L_{Ii} \cdot \nabla N_{Ii}
      // build gradient, intermediate values for laplacian
      for (int I = 0; I < num_regions; ++I)
      {
        grad(I, i) = (Lgrad(I, i) - gLN_sum) * val(I, i);
        gLgN_sum += dot(Lgrad(I, i), grad(I, i));
      }
      //build laplacian
      for (int I = 0; I < num_regions; ++I)
      {
        lap(I, i) = (Llap(I, i) - lLN_sum - gLgN_sum) * val(I, i) + dot(grad(I, i), Lgrad(I, i) - gLN_sum);
      }
    }
  }

evaluate_print()

void evaluate_print ( std::ostream &  os, const ParticleSet &  P  )

inline

Definition at line 289 of file CountingGaussianRegion.h.

References Matrix< T, Alloc >::begin(), CountingGaussianRegion::C, copy(), Matrix< T, Alloc >::end(), CountingGaussianRegion::grad, CountingGaussianRegion::lap, CountingGaussianRegion::Lmax, CountingGaussianRegion::Nval, CountingGaussianRegion::sum, and CountingGaussianRegion::val.

  {
    for (auto it = C.begin(); it != C.end(); ++it)
      (*it)->evaluate_print(os, P);
    os << "CountingGaussianRegions::evaluate_print" << std::endl;
    os << "val: ";
    std::copy(val.begin(), val.end(), std::ostream_iterator<RealType>(os, ", "));
    os << std::endl << "sum: ";
    std::copy(sum.begin(), sum.end(), std::ostream_iterator<RealType>(os, ", "));
    os << std::endl << "grad: ";
    std::copy(grad.begin(), grad.end(), std::ostream_iterator<PosType>(os, ", "));
    os << std::endl << "lap: ";
    std::copy(lap.begin(), lap.end(), std::ostream_iterator<RealType>(os, ", "));
    os << std::endl << "Nval: ";
    std::copy(Nval.begin(), Nval.end(), std::ostream_iterator<RealType>(os, ", "));
    os << std::endl << "Lmax: ";
    std::copy(Lmax.begin(), Lmax.end(), std::ostream_iterator<RealType>(os, ", "));
    os << std::endl;
  }

evaluateDerivatives()

void evaluateDerivatives ( ParticleSet &  P, int  I, Matrix< PosType > &  FCgrad, Matrix< RealType > &  dNsum, Matrix< RealType > &  dNggsum, Matrix< RealType > &  dNlapsum, std::vector< RealType > &  dNFNggsum  )

inline

Definition at line 402 of file CountingGaussianRegion.h.

References CountingGaussianRegion::C, CountingGaussianRegion::dLval_saved(), qmcplusplus::dot(), CountingGaussianRegion::evaluate(), ParticleSet::G, CountingGaussianRegion::getVars(), CountingGaussianRegion::grad, I, qmcplusplus::Units::energy::J, CountingGaussianRegion::lap, CountingGaussianRegion::max_num_derivs(), CountingGaussianRegion::num_els, CountingGaussianRegion::num_regions, ParticleSet::R, VariableSet::size(), and CountingGaussianRegion::val.

  {
    evaluate(P);
    static std::vector<RealType> dLval;
    static std::vector<PosType> dLgrad;
    static std::vector<RealType> dLlap;
    static int mnd = max_num_derivs();
    dLval.resize(mnd);
    dLgrad.resize(mnd);
    dLlap.resize(mnd);

    int num_derivs = getVars(I).size();
    for (int i = 0; i < num_els; ++i)
    {
      // get log derivatives
      C[I]->evaluateLogDerivatives(P.R[i], dLval, dLgrad, dLlap);
      for (int J = 0; J < num_regions; ++J)
      {
        for (int p = 0; p < num_derivs; ++p)
        {
          RealType val_Ii = (I == J) - val(I, i);

          RealType dNval = val(J, i) * dLval[p] * val_Ii;
          PosType dNgrad =
              grad(J, i) * dLval[p] * val_Ii + val(J, i) * dLgrad[p] * val_Ii - val(J, i) * dLval[p] * grad(I, i);

          RealType dNlap = lap(J, i) * dLval[p] * val_Ii + 2 * dot(grad(J, i), dLgrad[p]) * val_Ii -
              2 * dot(grad(J, i), grad(I, i)) * dLval[p] + val(J, i) * dLlap[p] * val_Ii -
              2 * val(J, i) * dot(dLgrad[p], grad(I, i)) - val(J, i) * dLval[p] * lap(I, i);
          // accumulate
          dLval_saved(I, p, i) = dLval[p];
          PosType grad_i( std::real(P.G[i][0]), std::real(P.G[i][1]), std::real(P.G[i][2]) );
          dNsum(J, p)    += dNval;
          dNggsum(J, p)  += dot(dNgrad, grad_i);
          dNlapsum(J, p) += dNlap;
          dNFNggsum[p]   += dot(dNgrad, FCgrad(J, i));
        }
      }
    }
  } // end evaluateDerivatives

evaluateTemp()

void evaluateTemp ( const ParticleSet &  P, int  iat  )

inline

Definition at line 310 of file CountingGaussianRegion.h.

References CountingGaussianRegion::C, qmcplusplus::dot(), qmcplusplus::exp(), ParticleSet::getActivePos(), CountingGaussianRegion::grad_t, I, CountingGaussianRegion::lap_t, CountingGaussianRegion::Lgrad_t, CountingGaussianRegion::Llap_t, CountingGaussianRegion::Lmax, CountingGaussianRegion::Lmax_t, CountingGaussianRegion::Lval_t, CountingGaussianRegion::num_regions, CountingGaussianRegion::Nval_t, CountingGaussianRegion::sum, CountingGaussianRegion::sum_t, CountingGaussianRegion::val, and CountingGaussianRegion::val_t.

  {
    // clear arrays
    std::fill(val_t.begin(), val_t.end(), 0);
    std::fill(sum_t.begin(), sum_t.end(), 0);
    std::fill(grad_t.begin(), grad_t.end(), 0);
    std::fill(lap_t.begin(), lap_t.end(), 0);
    std::fill(Lval_t.begin(), Lval_t.end(), 0);
    std::fill(Lgrad_t.begin(), Lgrad_t.end(), 0);
    std::fill(Llap_t.begin(), Llap_t.end(), 0);

    Lmax_t = Lmax[iat];
    Nval_t = 0;
    // temporary variables
    for (int I = 0; I < num_regions; ++I)
    {
      C[I]->evaluateLog(P.getActivePos(), Lval_t[I], Lgrad_t[I], Llap_t[I]);
      if (Lval_t[I] > Lmax_t)
        Lmax_t = Lval_t[I];
    }
    // build counting function values; subtract off largest log value
    for (int I = 0; I < num_regions; ++I)
    {
      val_t[I] = std::exp(Lval_t[I] - Lmax_t);
      Nval_t += val_t[I];
    }
    PosType gLN_sum_t  = 0; // \sum\limits_I \nabla L_{Ii} N_{Ii}
    RealType lLN_sum_t = 0; // \sum\limits_I \nabla^2 L_{Ii} N_{Ii}
    // build normalized counting function value, intermediate values for gradient
    for (int I = 0; I < num_regions; ++I)
    {
      val_t[I] = val_t[I] / Nval_t;
      sum_t[I] = sum[I] + val_t[I] - val(I, iat);
      gLN_sum_t += Lgrad_t[I] * val_t[I];
      lLN_sum_t += Llap_t[I] * val_t[I];
    }
    RealType gLgN_sum_t = 0; // \sum\limits_{I} \nabla L_{Ii} \cdot \nabla N_{Ii}
    // build gradient, intermediate values for laplacian
    for (int I = 0; I < num_regions; ++I)
    {
      grad_t[I] = (Lgrad_t[I] - gLN_sum_t) * val_t[I];
      gLgN_sum_t += dot(Lgrad_t[I], grad_t[I]);
    }
    //build laplacian
    for (int I = 0; I < num_regions; ++I)
    {
      lap_t[I] = (Llap_t[I] - lLN_sum_t - gLgN_sum_t) * val_t[I] + dot(grad_t[I], Lgrad_t[I] - gLN_sum_t);
    }
  }

evaluateTemp_print()

void evaluateTemp_print ( std::ostream &  os, const ParticleSet &  P  )

inline

Definition at line 360 of file CountingGaussianRegion.h.

References copy(), CountingGaussianRegion::grad_t, CountingGaussianRegion::lap_t, CountingGaussianRegion::Lmax_t, CountingGaussianRegion::Nval_t, CountingGaussianRegion::sum_t, and CountingGaussianRegion::val_t.

  {
    os << "CountingGaussianRegion::evaluateTemp_print" << std::endl;
    os << "val_t: ";
    std::copy(val_t.begin(), val_t.end(), std::ostream_iterator<RealType>(os, ", "));
    os << std::endl << "sum_t: ";
    std::copy(sum_t.begin(), sum_t.end(), std::ostream_iterator<RealType>(os, ", "));
    os << std::endl << "grad_t: ";
    std::copy(grad_t.begin(), grad_t.end(), std::ostream_iterator<PosType>(os, ", "));
    os << std::endl << "lap_t: ";
    std::copy(lap_t.begin(), lap_t.end(), std::ostream_iterator<RealType>(os, ", "));
    os << std::endl << "Nval_t: " << Nval_t;
    os << std::endl << "Lmax_t: " << Lmax_t;
    os << std::endl;
  }

evaluateTempDerivatives()

void evaluateTempDerivatives ( ParticleSet &  P, const int  I, int  iat, Matrix< RealType > &  dNdiff  )

inline

Definition at line 378 of file CountingGaussianRegion.h.

References CountingGaussianRegion::C, CountingGaussianRegion::dLval_saved(), ParticleSet::getActivePos(), CountingGaussianRegion::getVars(), I, qmcplusplus::Units::energy::J, CountingGaussianRegion::max_num_derivs(), CountingGaussianRegion::num_regions, VariableSet::size(), CountingGaussianRegion::val, and CountingGaussianRegion::val_t.

  {
    // may assume evaluate and evaluateTemp has already been called
    int num_derivs = getVars(I).size();
    // get log derivatives
    static std::vector<RealType> dLval_t;
    static int mnd = max_num_derivs();
    dLval_t.resize(mnd);

    C[I]->evaluateLogTempDerivatives(P.getActivePos(), dLval_t);
    for (int J = 0; J < num_regions; ++J)
    {
      for (int p = 0; p < num_derivs; ++p)
      {
        RealType val_Ii = (I == J) - val(I, iat);
        RealType val_It = (I == J) - val_t[I];
        dNdiff(J, p)    = val_t[J] * dLval_t[p] * val_It - val(J, iat) * dLval_saved(I, p, iat) * val_Ii;
      }
    }
  }

getVars()

const opt_variables_type& getVars ( int  I )

inline

Definition at line 85 of file CountingGaussianRegion.h.

References CountingGaussianRegion::C, and I.

Referenced by CountingGaussianRegion::evaluateDerivatives(), CountingGaussianRegion::evaluateTempDerivatives(), and CountingGaussianRegion::total_num_derivs().

{ return C[I]->myVars; }

initialize()

void initialize ( )

inline

Definition at line 113 of file CountingGaussianRegion.h.

References CountingGaussianRegion::_dLval_saved, CountingGaussianRegion::C, CountingGaussianRegion::grad, CountingGaussianRegion::grad_t, I, CountingGaussianRegion::lap, CountingGaussianRegion::lap_t, CountingGaussianRegion::Lgrad, CountingGaussianRegion::Lgrad_t, CountingGaussianRegion::Llap, CountingGaussianRegion::Llap_t, CountingGaussianRegion::Lmax, CountingGaussianRegion::Lval, CountingGaussianRegion::Lval_t, CountingGaussianRegion::max_num_derivs(), CountingGaussianRegion::num_els, CountingGaussianRegion::num_regions, CountingGaussianRegion::Nval, Matrix< T, Alloc >::resize(), CountingGaussianRegion::sum, CountingGaussianRegion::sum_t, CountingGaussianRegion::val, and CountingGaussianRegion::val_t.

Referenced by CountingGaussianRegion::put().

  {
    num_regions = C.size();

    // resize arrays
    val.resize(num_regions, num_els);
    sum.resize(num_regions);
    grad.resize(num_regions, num_els);
    lap.resize(num_regions, num_els);
    Nval.resize(num_els);

    val_t.resize(num_regions);
    sum_t.resize(num_regions);
    grad_t.resize(num_regions);
    lap_t.resize(num_regions);

    Lval.resize(num_regions, num_els);
    Lgrad.resize(num_regions, num_els);
    Llap.resize(num_regions, num_els);
    Lmax.resize(num_els);

    Lval_t.resize(num_regions);
    Lgrad_t.resize(num_regions);
    Llap_t.resize(num_regions);

    // store log derivative values for single particle moves
    _dLval_saved.resize(max_num_derivs() * num_regions * num_els);
    for(int I = 0; I < C.size(); ++I)
      C[I]->myVars.resetIndex();
  }

makeClone()

std::unique_ptr<CountingGaussianRegion> makeClone ( )

inline

Definition at line 193 of file CountingGaussianRegion.h.

References CountingGaussianRegion::C, CountingGaussianRegion::C_id, CountingGaussianRegion::Cref_id, and CountingGaussianRegion::num_els.

  {
    // create a new object and clone counting functions
    auto cr = std::make_unique<CountingGaussianRegion>(num_els);
    for (int i = 0; i < C.size(); ++i)
    {
      auto Ci = C[i]->makeClone(C_id[i]);
      cr->addFunc(std::move(Ci), C_id[i]);
    }
    // get the index of the reference gaussian
    cr->Cref_id = Cref_id;
    auto C_id_it  = std::find(C_id.begin(), C_id.end(), Cref_id);
    int ref_index = std::distance(C_id.begin(), C_id_it);
    // initialize each of the counting functions using the reference gaussian
    cr->Cref = cr->C[ref_index]->makeClone(Cref_id + "_ref");
    for(auto& ptr : cr->C)
      ptr->initialize(cr->Cref.get());
    cr->initialize();
    return cr;
  }

max_num_derivs()

int max_num_derivs ( ) const

inline

Definition at line 95 of file CountingGaussianRegion.h.

References CountingGaussianRegion::C.

Referenced by CountingGaussianRegion::dLval_saved(), CountingGaussianRegion::evaluateDerivatives(), CountingGaussianRegion::evaluateTempDerivatives(), and CountingGaussianRegion::initialize().

  {
    auto comp  = [](const auto& a, const auto& b) { return a->myVars.size_of_active() < b->myVars.size_of_active(); };
    auto& Cmax = *(std::max_element(C.begin(), C.end(), comp));
    return Cmax->myVars.size();
  }

put()

bool put ( xmlNodePtr  cur )

inline

Definition at line 214 of file CountingGaussianRegion.h.

References OhmmsAttributeSet::add(), APP_ABORT, CountingGaussianRegion::C, CountingGaussianRegion::C_id, CountingGaussianRegion::Cref, CountingGaussianRegion::Cref_id, CountingGaussianRegion::initialize(), and OhmmsAttributeSet::put().

  {
    // get the reference function
    OhmmsAttributeSet rAttrib;
    Cref_id = "g0";
    rAttrib.add(Cref_id, "reference_id");
    rAttrib.put(cur);
    // loop through array, find where Cref is
    auto C_id_it  = std::find(C_id.begin(), C_id.end(), Cref_id);
    int ref_index = std::distance(C_id.begin(), C_id_it);
    if (C_id_it == C_id.end())
      APP_ABORT("CountingGaussianRegion::put: reference function not found:" +
                (Cref_id == "none" ? " Cref not specified" : "\"" + Cref_id + "\""));
    // make a copy of the reference gaussian
    Cref = C[ref_index]->makeClone(Cref_id + "_ref");
    // initialize with reference gaussian
    for(auto& ptr : C)
      ptr->initialize(Cref.get());
    initialize();
    return true;
  }

reportStatus()

void reportStatus ( std::ostream &  os )

inline

Definition at line 183 of file CountingGaussianRegion.h.

References CountingGaussianRegion::C, I, and CountingGaussianRegion::total_num_derivs().

  {
    // print some class variables:
    os << "    Region type: CountingGaussianRegion" << std::endl;
    os << "    Region optimizable parameters: " << total_num_derivs()  << std::endl << std::endl;
    os << "    Counting Functions: " << std::endl;
    for (int I = 0; I < C.size(); ++I)
      C[I]->reportStatus(os);
  }

resetParameters()

void resetParameters ( const opt_variables_type &  active )

inline

Definition at line 154 of file CountingGaussianRegion.h.

References CountingGaussianRegion::C.

  {
    for (auto it = C.begin(); it != C.end(); ++it)
      (*it)->resetParameters(active);
  }

restore()

void restore ( int  iat )

inline

Definition at line 177 of file CountingGaussianRegion.h.

References CountingGaussianRegion::C, and I.

  {
    for (int I = 0; I < C.size(); ++I)
      C[I]->restore(iat);
  }

size()

int size ( void  ) const

inline

Definition at line 83 of file CountingGaussianRegion.h.

References CountingGaussianRegion::num_regions.

{ return num_regions; }

total_num_derivs()

int total_num_derivs ( )

inline

Definition at line 87 of file CountingGaussianRegion.h.

References CountingGaussianRegion::C, CountingGaussianRegion::getVars(), I, and VariableSet::size_of_active().

Referenced by CountingGaussianRegion::reportStatus().

  {
    int tnd = 0;
    for(int I = 0; I < C.size(); ++I)
      tnd += getVars(I).size_of_active();
    return tnd;
  }

Member Data Documentation

_dLval_saved

std::vector<RealType> _dLval_saved

Definition at line 76 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::dLval_saved(), and CountingGaussianRegion::initialize().

C

std::vector<std::unique_ptr<CountingGaussian> > C

Definition at line 36 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::addFunc(), CountingGaussianRegion::checkInVariables(), CountingGaussianRegion::checkOutVariables(), CountingGaussianRegion::evaluate(), CountingGaussianRegion::evaluate_print(), CountingGaussianRegion::evaluateDerivatives(), CountingGaussianRegion::evaluateTemp(), CountingGaussianRegion::evaluateTempDerivatives(), CountingGaussianRegion::getVars(), CountingGaussianRegion::initialize(), CountingGaussianRegion::makeClone(), CountingGaussianRegion::max_num_derivs(), CountingGaussianRegion::put(), CountingGaussianRegion::reportStatus(), CountingGaussianRegion::resetParameters(), CountingGaussianRegion::restore(), and CountingGaussianRegion::total_num_derivs().

C_id

std::vector<std::string> C_id

Definition at line 49 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::addFunc(), CountingGaussianRegion::makeClone(), and CountingGaussianRegion::put().

Cref

std::unique_ptr<CountingGaussian> Cref

Definition at line 42 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::put().

Cref_id

std::string Cref_id

Definition at line 41 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::makeClone(), and CountingGaussianRegion::put().

grad

Matrix<PosType> grad

Definition at line 54 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluate(), CountingGaussianRegion::evaluate_print(), CountingGaussianRegion::evaluateDerivatives(), and CountingGaussianRegion::initialize().

grad_t

std::vector<PosType> grad_t

Definition at line 67 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluateTemp(), CountingGaussianRegion::evaluateTemp_print(), and CountingGaussianRegion::initialize().

lap

Matrix<RealType> lap

Definition at line 55 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluate(), CountingGaussianRegion::evaluate_print(), CountingGaussianRegion::evaluateDerivatives(), and CountingGaussianRegion::initialize().

lap_t

std::vector<RealType> lap_t

Definition at line 68 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluateTemp(), CountingGaussianRegion::evaluateTemp_print(), and CountingGaussianRegion::initialize().

Lgrad

Matrix<PosType> Lgrad

Definition at line 60 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluate(), and CountingGaussianRegion::initialize().

Lgrad_t

std::vector<PosType> Lgrad_t

Definition at line 72 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluateTemp(), and CountingGaussianRegion::initialize().

Llap

Matrix<RealType> Llap

Definition at line 61 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluate(), and CountingGaussianRegion::initialize().

Llap_t

std::vector<RealType> Llap_t

Definition at line 73 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluateTemp(), and CountingGaussianRegion::initialize().

Lmax

std::vector<RealType> Lmax

Definition at line 62 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluate(), CountingGaussianRegion::evaluate_print(), CountingGaussianRegion::evaluateTemp(), and CountingGaussianRegion::initialize().

Lmax_t

RealType Lmax_t

Definition at line 74 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluateTemp(), and CountingGaussianRegion::evaluateTemp_print().

Lval

Matrix<RealType> Lval

Definition at line 59 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluate(), and CountingGaussianRegion::initialize().

Lval_t

std::vector<RealType> Lval_t

Definition at line 71 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluateTemp(), and CountingGaussianRegion::initialize().

num_els

int num_els

Definition at line 45 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::CountingGaussianRegion(), CountingGaussianRegion::dLval_saved(), CountingGaussianRegion::evaluate(), CountingGaussianRegion::evaluateDerivatives(), CountingGaussianRegion::initialize(), and CountingGaussianRegion::makeClone().

num_regions

int num_regions

Definition at line 47 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluate(), CountingGaussianRegion::evaluateDerivatives(), CountingGaussianRegion::evaluateTemp(), CountingGaussianRegion::evaluateTempDerivatives(), CountingGaussianRegion::initialize(), and CountingGaussianRegion::size().

Nval

std::vector<RealType> Nval

Definition at line 56 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluate(), CountingGaussianRegion::evaluate_print(), and CountingGaussianRegion::initialize().

Nval_t

RealType Nval_t

Definition at line 38 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluateTemp(), and CountingGaussianRegion::evaluateTemp_print().

sum

std::vector<RealType> sum

Definition at line 53 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluate(), CountingGaussianRegion::evaluate_print(), CountingGaussianRegion::evaluateTemp(), and CountingGaussianRegion::initialize().

sum_t

std::vector<RealType> sum_t

Definition at line 66 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluateTemp(), CountingGaussianRegion::evaluateTemp_print(), and CountingGaussianRegion::initialize().

val

Matrix<RealType> val

Definition at line 52 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluate(), CountingGaussianRegion::evaluate_print(), CountingGaussianRegion::evaluateDerivatives(), CountingGaussianRegion::evaluateTemp(), CountingGaussianRegion::evaluateTempDerivatives(), and CountingGaussianRegion::initialize().

val_t

std::vector<RealType> val_t

Definition at line 65 of file CountingGaussianRegion.h.

Referenced by CountingGaussianRegion::acceptMove(), CountingGaussianRegion::evaluateTemp(), CountingGaussianRegion::evaluateTemp_print(), CountingGaussianRegion::evaluateTempDerivatives(), and CountingGaussianRegion::initialize().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/Jastrow/CountingGaussianRegion.h