SpinDensityInput Class Reference

Native representation for Spin Density Estimators inputs. More...

Collaboration diagram for SpinDensityInput:

Classes
struct	DerivedParameters

Public Types
using	Real = QMCTraits::RealType
using	POLT = PtclOnLatticeTraits
using	Lattice = POLT::ParticleLayout
using	PosType = QMCTraits::PosType
using	Consumer = SpinDensityNew

Public Member Functions
	SpinDensityInput (xmlNodePtr node)
	SpinDensityInput (const SpinDensityInput &)=default
	default copy constructor This is required due to SDI being part of a variant used as a vector element. More...
Lattice	get_cell () const
PosType	get_corner () const
TinyVector< int, DIM >	get_grid () const
int	get_npoints () const
bool	get_write_report () const
bool	get_save_memory () const
DerivedParameters	calculateDerivedParameters (const Lattice &lattice) const
	Derived parameters of SpinDensity. More...

Static Public Attributes
static constexpr int	DIM = QMCTraits::DIM

Private Member Functions
void	readXML (xmlNodePtr cur)

Private Attributes
std::string	myName_
	name of this Estimator More...
Lattice	cell_
PosType	corner_
PosType	dr_
PosType	center_
TinyVector< int, DIM >	grid_
int	npoints_
bool	write_report_
bool	save_memory_
bool	have_dr_ = false
	these are necessary for calculateDerivedParameters More...
bool	have_grid_ = false
bool	have_center_ = false
bool	have_corner_ = false
bool	have_cell_ = false

Detailed Description

Native representation for Spin Density Estimators inputs.

This class servers three purposes all related to properly handling and verifying the spin density input.

1. An immutable representation of actual user input
2. Parse the xml node of SpinDensityNew input.
3. Hold the logic of calculating derived parameters.

Definition at line 32 of file SpinDensityInput.h.

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Class Documentation

qmcplusplus::SpinDensityInput::DerivedParameters

struct qmcplusplus::SpinDensityInput::DerivedParameters

Definition at line 55 of file SpinDensityInput.h.

Collaboration diagram for SpinDensityInput::DerivedParameters:

Class Members
PosType	corner
TinyVector< int, DIM >	gdims
TinyVector< int, DIM >	grid
size_t	npoints

Member Typedef Documentation

Consumer

using Consumer = SpinDensityNew

Definition at line 39 of file SpinDensityInput.h.

Lattice

using Lattice = POLT::ParticleLayout

Definition at line 37 of file SpinDensityInput.h.

POLT

using POLT = PtclOnLatticeTraits

Definition at line 36 of file SpinDensityInput.h.

PosType

using PosType = QMCTraits::PosType

Definition at line 38 of file SpinDensityInput.h.

Real

using Real = QMCTraits::RealType

Definition at line 35 of file SpinDensityInput.h.

Constructor & Destructor Documentation

SpinDensityInput() [1/2]

SpinDensityInput

(

xmlNodePtr

node

)

Definition at line 21 of file SpinDensityInput.cpp.

References qmcplusplus::node, and SpinDensityInput::readXML().

{
  readXML(node);
}

SpinDensityInput() [2/2]

SpinDensityInput ( const SpinDensityInput &  )

default

default copy constructor This is required due to SDI being part of a variant used as a vector element.

Member Function Documentation

calculateDerivedParameters()

SpinDensityInput::DerivedParameters calculateDerivedParameters

(

const Lattice &

lattice

)

const

Derived parameters of SpinDensity.

These require the cell the SpinDensity is evaluated over, the caller (SpinDensityNew) either gets this from the input and passes it back or passes in the cell from the relevant ParticleSet.

Definition at line 110 of file SpinDensityInput.cpp.

References qmcplusplus::ceil(), SpinDensityInput::center_, SpinDensityInput::corner_, SpinDensityInput::DIM, qmcplusplus::dot(), SpinDensityInput::dr_, SpinDensityInput::grid_, SpinDensityInput::have_center_, SpinDensityInput::have_corner_, SpinDensityInput::have_dr_, SpinDensityInput::have_grid_, qmcplusplus::lattice, and qmcplusplus::sqrt().

Referenced by SpinDensityNew::SpinDensityNew(), and qmcplusplus::TEST_CASE().

{
  PosType corner = 0.0;
  if (have_center_)
    corner = center_ - lattice.Center;
  else if (have_corner_)
    corner = corner_;

  TinyVector<int, DIM> grid;
  if (have_dr_)
    for (int d = 0; d < DIM; ++d)
      grid[d] = (int)std::ceil(std::sqrt(dot(lattice.Rv[d], lattice.Rv[d])) / dr_[d]);
  else if (have_grid_)
    grid = grid_;

  size_t npoints = 1;
  for (int d = 0; d < DIM; ++d)
    npoints *= grid[d];

  TinyVector<int, DIM> gdims;
  gdims[0] = npoints / grid[0];
  for (int d = 1; d < DIM; ++d)
    gdims[d] = gdims[d - 1] / grid[d];

  return {corner, grid, gdims, npoints};
}

get_cell()

Lattice get_cell ( ) const

inline

Definition at line 48 of file SpinDensityInput.h.

References SpinDensityInput::cell_.

Referenced by EstimatorManagerNew::put(), SpinDensityNew::SpinDensityNew(), and qmcplusplus::TEST_CASE().

{ return cell_; }

get_corner()

PosType get_corner ( ) const

inline

Definition at line 49 of file SpinDensityInput.h.

References SpinDensityInput::corner_.

{ return corner_; }

get_grid()

TinyVector<int, DIM> get_grid ( ) const

inline

Definition at line 50 of file SpinDensityInput.h.

References SpinDensityInput::grid_.

{ return grid_; }

get_npoints()

int get_npoints ( ) const

inline

Definition at line 51 of file SpinDensityInput.h.

References SpinDensityInput::npoints_.

{ return npoints_; }

get_save_memory()

bool get_save_memory ( ) const

inline

Definition at line 53 of file SpinDensityInput.h.

References SpinDensityInput::save_memory_.

Referenced by EstimatorManagerNew::put(), and SpinDensityNew::SpinDensityNew().

{ return save_memory_; }

get_write_report()

bool get_write_report ( ) const

inline

Definition at line 52 of file SpinDensityInput.h.

References SpinDensityInput::write_report_.

Referenced by SpinDensityNew::SpinDensityNew().

{ return write_report_; }

readXML()

void readXML ( xmlNodePtr  cur )

private

Definition at line 26 of file SpinDensityInput.cpp.

References OhmmsAttributeSet::add(), SpinDensityInput::cell_, SpinDensityInput::center_, SpinDensityInput::corner_, SpinDensityInput::dr_, getXMLAttributeValue(), SpinDensityInput::grid_, SpinDensityInput::have_cell_, SpinDensityInput::have_center_, SpinDensityInput::have_corner_, SpinDensityInput::have_dr_, SpinDensityInput::have_grid_, SpinDensityInput::myName_, OhmmsAttributeSet::put(), putContent(), SpinDensityInput::save_memory_, CrystalLattice< T, D >::set(), and SpinDensityInput::write_report_.

Referenced by SpinDensityInput::SpinDensityInput().

{
  std::string write_report;
  std::string save_memory;
  OhmmsAttributeSet attrib;
  attrib.add(myName_, "name");
  attrib.add(write_report, "report");
  attrib.add(save_memory, "save_memory");
  attrib.put(cur);

  Tensor<Real, DIM> axes;

  int test_moves = 0;

  xmlNodePtr element = cur->xmlChildrenNode;
  while (element != NULL)
  {
    std::string ename((const char*)element->name);
    if (ename == "parameter")
    {
      const std::string name(getXMLAttributeValue(element, "name"));
      if (name == "dr")
      {
        have_dr_ = true;
        putContent(dr_, element);
      }
      else if (name == "grid")
      {
        have_grid_ = true;
        putContent(grid_, element);
      }
      else if (name == "corner")
      {
        have_corner_ = true;
        putContent(corner_, element);
      }
      else if (name == "center")
      {
        have_center_ = true;
        putContent(center_, element);
      }
      else if (name == "cell")
      {
        have_cell_ = true;
        putContent(axes, element);
      }
      else if (name == "test_moves")
        putContent(test_moves, element);
    }
    element = element->next;
  }

  if (have_dr_ && have_grid_)
    throw UniformCommunicateError("SpinDensity input dr and grid are provided, this is ambiguous");
  else if (!have_dr_ && !have_grid_)
    throw UniformCommunicateError("SpinDensity input must provide dr or grid");

  if (have_corner_ && have_center_)
    throw UniformCommunicateError("SpinDensity input corner and center are provided, this is ambiguous");

  if (have_cell_)
  {
    cell_.set(axes);
    if (!have_corner_ && !have_center_)
      throw UniformCommunicateError("SpinDensity input must provide corner or center with explicitly defined cell");
  }

  if (write_report == "yes")
    write_report_ = true;
  else
    write_report_ = false;

  if (save_memory == "yes")
    save_memory_ = true;
  else
    save_memory_ = false;

  // weird legacy stuff
  // if (write_report == "yes")
  //   report("  ");
  // if (test_moves > 0)
  //   test(test_moves, *Ptmp);
}

Member Data Documentation

cell_

Lattice cell_

private

Definition at line 78 of file SpinDensityInput.h.

Referenced by SpinDensityInput::get_cell(), and SpinDensityInput::readXML().

center_

PosType center_

private

Definition at line 81 of file SpinDensityInput.h.

Referenced by SpinDensityInput::calculateDerivedParameters(), and SpinDensityInput::readXML().

corner_

PosType corner_

private

Definition at line 79 of file SpinDensityInput.h.

Referenced by SpinDensityInput::calculateDerivedParameters(), SpinDensityInput::get_corner(), and SpinDensityInput::readXML().

DIM

constexpr int DIM = QMCTraits::DIM

static

Definition at line 40 of file SpinDensityInput.h.

Referenced by SpinDensityInput::calculateDerivedParameters().

dr_

PosType dr_

private

Definition at line 80 of file SpinDensityInput.h.

Referenced by SpinDensityInput::calculateDerivedParameters(), and SpinDensityInput::readXML().

grid_

TinyVector<int, DIM> grid_

private

Definition at line 82 of file SpinDensityInput.h.

Referenced by SpinDensityInput::calculateDerivedParameters(), SpinDensityInput::get_grid(), and SpinDensityInput::readXML().

have_cell_

bool have_cell_ = false

private

Definition at line 95 of file SpinDensityInput.h.

Referenced by SpinDensityInput::readXML().

have_center_

bool have_center_ = false

private

Definition at line 93 of file SpinDensityInput.h.

Referenced by SpinDensityInput::calculateDerivedParameters(), and SpinDensityInput::readXML().

have_corner_

bool have_corner_ = false

private

Definition at line 94 of file SpinDensityInput.h.

Referenced by SpinDensityInput::calculateDerivedParameters(), and SpinDensityInput::readXML().

have_dr_

bool have_dr_ = false

private

these are necessary for calculateDerivedParameters

If we are going to later write out a canonical input for this input then they are needed as well.

Definition at line 91 of file SpinDensityInput.h.

Referenced by SpinDensityInput::calculateDerivedParameters(), and SpinDensityInput::readXML().

have_grid_

bool have_grid_ = false

private

Definition at line 92 of file SpinDensityInput.h.

Referenced by SpinDensityInput::calculateDerivedParameters(), and SpinDensityInput::readXML().

myName_

std::string myName_

private

name of this Estimator

Definition at line 76 of file SpinDensityInput.h.

Referenced by SpinDensityInput::readXML().

npoints_

int npoints_

private

Definition at line 83 of file SpinDensityInput.h.

Referenced by SpinDensityInput::get_npoints().

save_memory_

bool save_memory_

private

Definition at line 85 of file SpinDensityInput.h.

Referenced by SpinDensityInput::get_save_memory(), and SpinDensityInput::readXML().

write_report_

bool write_report_

private

Definition at line 84 of file SpinDensityInput.h.

Referenced by SpinDensityInput::get_write_report(), and SpinDensityInput::readXML().

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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/SpinDensityInput.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/SpinDensityInput.cpp