NEReferencePoints Class Reference

This class creates, contains, and writes both user and machine readable referencepoints. More...

Inheritance diagram for NEReferencePoints:

Collaboration diagram for NEReferencePoints:

Public Types
using	Real = QMCTraits::FullPrecRealType
using	Axes = Tensor< Real, OHMMS_DIM >
using	Point = TinyVector< Real, OHMMS_DIM >
using	Points = std::map< std::string, Point >
using	Coord = typename ReferencePointsInput::Coord

Public Member Functions
	NEReferencePoints (const ReferencePointsInput &rp_input, const ParticleSet &pset, RefVector< ParticleSet > &ref_psets)
	Usual constructor. More...
	NEReferencePoints (const NEReferencePoints &nerp)=default
void	write_description (std::ostream &os, const std::string &indent) const
	writes a human readable representation of the reference points. More...
void	write (hdf_archive &file) const
	machine readable output More...
const Points &	get_points () const
	return const ref to map of reference points. More...

Protected Attributes
Points	points_

Private Member Functions
void	processParticleSets (const ParticleSet &P, RefVector< ParticleSet > &Pref)

Private Attributes
Axes	axes
ReferencePointsInput	input_

Detailed Description

This class creates, contains, and writes both user and machine readable referencepoints.

they are derived from the lattice of the pset passed and the particle positions in the ref_psets an arbitrary number of additional points can be defined in the input that ReferencePointsInput presents as native input. It is a dependency of Estimators/NESpaceGrid and Estimatorss/EnergyDensityEstimator

Definition at line 37 of file NEReferencePoints.h.

Member Typedef Documentation

Axes

using Axes = Tensor<Real, OHMMS_DIM>

Definition at line 41 of file NEReferencePoints.h.

Coord

using Coord = typename ReferencePointsInput::Coord

Definition at line 44 of file NEReferencePoints.h.

Point

using Point = TinyVector<Real, OHMMS_DIM>

Definition at line 42 of file NEReferencePoints.h.

Points

using Points = std::map<std::string, Point>

Definition at line 43 of file NEReferencePoints.h.

Real

using Real = QMCTraits::FullPrecRealType

Definition at line 40 of file NEReferencePoints.h.

Constructor & Destructor Documentation

NEReferencePoints() [1/2]

NEReferencePoints	(	const ReferencePointsInput &	rp_input,
		const ParticleSet &	pset,
		RefVector< ParticleSet > &	ref_psets
	)

Usual constructor.

Parameters

[in]	rp_input	Input object for reference points which can contain and arbitrary set of points beyond those take from the pset, and ref_psets
[in]	pset	pset that supplies the lattice information for reference points
[in]	ref_psets	pset reference vector the particle points in this/these psets are reference points ions are surfaced in the reference points as ion{num} with no special formatting.

Definition at line 23 of file NEReferencePoints.cpp.

References NEReferencePoints::axes, qmcplusplus::dot(), ReferencePointsInput::get_coord_form(), ReferencePointsInput::get_points(), NEReferencePoints::input_, OHMMS_DIM, NEReferencePoints::points_, NEReferencePoints::processParticleSets(), and qmcplusplus::pset.

    : input_(rp_input)
{
  processParticleSets(pset, ref_psets);
  for (int i = 0; i < OHMMS_DIM; i++)
    for (int d = 0; d < OHMMS_DIM; d++)
      axes(d, i) = pset.getLattice().a(i)[d];
  Axes crd;
  // no need to handle error here rp_input will have a valid value for coord_form
  switch (input_.get_coord_form())
  {
  case Coord::CELL:
    crd = axes;
    break;
  case Coord::CARTESIAN:
    for (int i = 0; i < OHMMS_DIM; i++)
      for (int d = 0; d < OHMMS_DIM; d++)
        if (d == i)
          crd(i, i) = 1.0;
        else
          crd(d, i) = 0.0;
    break;
  }

  for (const auto& [key, value] : input_.get_points())
    points_[key] = dot(crd, value);
}

NEReferencePoints() [2/2]

NEReferencePoints ( const NEReferencePoints &  nerp )

default

Member Function Documentation

get_points()

const Points& get_points ( ) const

inline

return const ref to map of reference points.

labeling scheme unchanged from legacy

Definition at line 70 of file NEReferencePoints.h.

References NEReferencePoints::points_.

Referenced by qmcplusplus::TEST_CASE().

{ return points_; }

processParticleSets()

void processParticleSets ( const ParticleSet &  P, RefVector< ParticleSet > &  Pref  )

private

Definition at line 53 of file NEReferencePoints.cpp.

References ParticleSet::getLattice(), NEReferencePoints::points_, and qmcplusplus::pset.

Referenced by NEReferencePoints::NEReferencePoints().

{
  //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 (ParticleSet& pset : Psets)
  {
    for (int p = 0; p < pset.getTotalNum(); p++)
    {
      std::stringstream ss;
      ss << p + cshift;
      points_[pset.getName() + ss.str()] = pset.R[p];
    }
  }
}

write()

void write

(

hdf_archive &

file

)

const

machine readable output

Parameters

[in,out]

file

hdf5 file to write to. Respects current state of file.

Definition at line 102 of file NEReferencePoints.cpp.

References NEReferencePoints::points_, hdf_archive::pop(), hdf_archive::push(), and hdf_archive::write().

Referenced by qmcplusplus::TEST_CASE().

{
  file.push(std::string_view("reference_points"));
  for (auto it = points_.cbegin(); it != points_.cend(); ++it)
    file.write(const_cast<Point&>(it->second), it->first);
  file.pop();
}

write_description()

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

writes a human readable representation of the reference points.

Parameters

[in,out]	os	ostream to write description to
[in]	indent	spaces or other text to preface each line of output with. needed to preserve legacy output format.

Definition at line 90 of file NEReferencePoints.cpp.

References NEReferencePoints::points_.

Referenced by qmcplusplus::operator<<(), and qmcplusplus::TEST_CASE().

{
  os << indent + "reference_points" << std::endl;
  std::map<std::string, Point>::const_iterator it, end = points_.end();
  for (it = points_.begin(); it != end; ++it)
  {
    os << indent + "  " << it->first << ": " << it->second << std::endl;
  }
  os << indent + "end reference_points" << std::endl;
  return;
}

Member Data Documentation

axes

Axes axes

private

Definition at line 76 of file NEReferencePoints.h.

Referenced by NEReferencePoints::NEReferencePoints().

input_

ReferencePointsInput input_

private

Definition at line 77 of file NEReferencePoints.h.

Referenced by NEReferencePoints::NEReferencePoints().

points_

Points points_

protected

Definition at line 73 of file NEReferencePoints.h.

Referenced by NEReferencePoints::get_points(), NEReferencePoints::NEReferencePoints(), NEReferencePoints::processParticleSets(), NEReferencePoints::write(), NEReferencePoints::write_description(), and TestableNEReferencePoints::write_testable_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/Estimators/NEReferencePoints.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/NEReferencePoints.cpp