ReferencePoints Class Reference

Inheritance diagram for ReferencePoints:

Collaboration diagram for ReferencePoints:

Public Types
using	Point = TinyVector< RealType, DIM >
using	Tensor_t = Tensor< RealType, DIM >
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
bool	put (xmlNodePtr cur, ParticleSet &P, std::vector< ParticleSet *> &Pref)
bool	put (ParticleSet &P, std::vector< ParticleSet *> &Pref)
void	write_description (std::ostream &os, std::string &indent)
void	save (std::vector< ObservableHelper > &h5desc, hdf_archive &file) const

Public Attributes
std::map< std::string, Point >	points
Tensor_t	axes

Private Types
enum	Coordinate { cellC = 0, cartesianC, ndirections, nodir }

Private Attributes
Coordinate	coordinate

Detailed Description

Definition at line 25 of file ReferencePoints.h.

Member Typedef Documentation

Point

using Point = TinyVector<RealType, DIM>

Definition at line 28 of file ReferencePoints.h.

Tensor_t

using Tensor_t = Tensor<RealType, DIM>

Definition at line 29 of file ReferencePoints.h.

Member Enumeration Documentation

Coordinate

enum Coordinate

private

Enumerator
cellC
cartesianC
ndirections
nodir

Definition at line 40 of file ReferencePoints.h.

  {
    cellC = 0,
    cartesianC,
    ndirections,
    nodir
  };

Member Function Documentation

put() [1/2]

bool put	(	xmlNodePtr	cur,
		ParticleSet &	P,
		std::vector< ParticleSet *> &	Pref
	)

Definition at line 20 of file ReferencePoints.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_log(), ReferencePoints::axes, ReferencePoints::cartesianC, ReferencePoints::cellC, qmcplusplus::hdf::coord, ReferencePoints::coordinate, QMCTraits::DIM, qmcplusplus::dot(), ParticleSet::getLattice(), ReferencePoints::points, OhmmsAttributeSet::put(), qmcplusplus::split(), qmcplusplus::string2real(), and qmcplusplus::strip().

Referenced by EnergyDensityEstimator::put().

{
  app_log() << "  Entering ReferencePoints::put" << std::endl;
  bool succeeded = true;
  put(P, Pref);
  OhmmsAttributeSet ra;
  std::string coord = "";
  ra.add(coord, "coord");
  ra.put(cur);
  for (int i = 0; i < DIM; i++)
    for (int d = 0; d < DIM; d++)
      axes(d, i) = P.getLattice().a(i)[d];
  Tensor_t crd;
  if (coord == "cell")
  {
    coordinate = cellC;
    crd        = axes;
  }
  else if (coord == "cartesian")
  {
    coordinate = cartesianC;
    for (int i = 0; i < DIM; i++)
      for (int d = 0; d < DIM; d++)
        if (d == i)
          crd(i, i) = 1.0;
        else
          crd(d, i) = 0.0;
  }
  else
  {
    app_log() << std::endl;
    app_log() << "    Valid coordinates must be provided for element reference_points." << std::endl;
    app_log() << "      You provided: " << coord << std::endl;
    app_log() << "      Options are cell or cartesian." << std::endl;
    app_log() << std::endl;
    succeeded = false;
  }
  //read in the point contents
  app_log() << "    reading reference_points contents" << std::endl;
  std::vector<std::string> lines = split(strip(XMLNodeString{cur}), "\n");
  for (int i = 0; i < lines.size(); i++)
  {
    std::vector<std::string> tokens = split(strip(lines[i]), " ");
    if (tokens.size() != DIM + 1)
    {
      app_log() << "  reference point has 4 entries, given " << tokens.size() << ": " << lines[i] << std::endl;
      succeeded = false;
    }
    else
    {
      Point rp;
      for (int d = 0; d < DIM; d++)
      {
        rp[d] = string2real(tokens[d + 1]);
      }
      rp                = dot(crd, rp);
      points[tokens[0]] = rp;
    }
  }
  return succeeded;
}

put() [2/2]

bool put	(	ParticleSet &	P,
		std::vector< ParticleSet *> &	Pref
	)

Definition at line 82 of file ReferencePoints.cpp.

References ParticleSet::getLattice(), OhmmsElementBase::getName(), ParticleSet::getTotalNum(), ReferencePoints::points, and ParticleSet::R.

{
  //get axes and origin information from the ParticleSet
  points["zero"] = 0 * P.getLattice().a(0);
  points["a1"]   = P.getLattice().a(0);
  points["a2"]   = P.getLattice().a(1);
  points["a3"]   = P.getLattice().a(2);
  //points["center"]= .5*(P.getLattice().a(0)+P.getLattice().a(1)+P.Lattice.a(2))
  //set points on face centers
  points["f1p"] = points["zero"] + .5 * points["a1"];
  points["f1m"] = points["zero"] - .5 * points["a1"];
  points["f2p"] = points["zero"] + .5 * points["a2"];
  points["f2m"] = points["zero"] - .5 * points["a2"];
  points["f3p"] = points["zero"] + .5 * points["a3"];
  points["f3m"] = points["zero"] - .5 * points["a3"];
  //set points on cell corners
  points["cmmm"] = points["zero"] + .5 * (-1 * points["a1"] - points["a2"] - points["a3"]);
  points["cpmm"] = points["zero"] + .5 * (points["a1"] - points["a2"] - points["a3"]);
  points["cmpm"] = points["zero"] + .5 * (-1 * points["a1"] + points["a2"] - points["a3"]);
  points["cmmp"] = points["zero"] + .5 * (-1 * points["a1"] - points["a2"] + points["a3"]);
  points["cmpp"] = points["zero"] + .5 * (-1 * points["a1"] + points["a2"] + points["a3"]);
  points["cpmp"] = points["zero"] + .5 * (points["a1"] - points["a2"] + points["a3"]);
  points["cppm"] = points["zero"] + .5 * (points["a1"] + points["a2"] - points["a3"]);
  points["cppp"] = points["zero"] + .5 * (points["a1"] + points["a2"] + points["a3"]);
  //get points from requested particle sets
  int cshift = 1;
  for (int i = 0; i < Psets.size(); i++)
  {
    ParticleSet& PS = *Psets[i];
    for (int p = 0; p < PS.getTotalNum(); p++)
    {
      std::stringstream ss;
      ss << p + cshift;
      points[PS.getName() + ss.str()] = PS.R[p];
    }
  }
  return true;
}

save()

void save	(	std::vector< ObservableHelper > &	h5desc,
		hdf_archive &	file
	)		const

Definition at line 133 of file ReferencePoints.cpp.

References ObservableHelper::addProperty(), qmcplusplus::oh, and ReferencePoints::points.

Referenced by EnergyDensityEstimator::registerCollectables().

{
  h5desc.emplace_back(hdf_path{"reference_points"});
  auto& oh = h5desc.back();
  for (auto it = points.cbegin(); it != points.cend(); ++it)
  {
    oh.addProperty(const_cast<Point&>(it->second), it->first, file);
  }
  return;
}

write_description()

void write_description	(	std::ostream &	os,
		std::string &	indent
	)

Definition at line 122 of file ReferencePoints.cpp.

References ReferencePoints::points.

Referenced by EnergyDensityEstimator::write_description().

{
  os << indent + "reference_points" << std::endl;
  for (const auto& [name, point] : points)
  {
    os << indent + "  " << name << ": " << point << std::endl;
  }
  os << indent + "end reference_points" << std::endl;
  return;
}

Member Data Documentation

axes

Tensor_t axes

Definition at line 32 of file ReferencePoints.h.

Referenced by ReferencePoints::put().

coordinate

Coordinate coordinate

private

Definition at line 47 of file ReferencePoints.h.

Referenced by ReferencePoints::put().

points

std::map<std::string, Point> points

Definition at line 31 of file ReferencePoints.h.

Referenced by ReferencePoints::put(), EnergyDensityEstimator::put(), ReferencePoints::save(), and ReferencePoints::write_description().

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

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