MagnetizationDensityInput Class Reference

Collaboration diagram for MagnetizationDensityInput:

Classes
struct	DerivedParameters
class	MagnetizationDensityInputSection

Public Types
enum	Integrator { SIMPSONS, MONTECARLO }
using	Real = QMCTraits::FullPrecRealType
using	POLT = PtclOnLatticeTraits
using	Lattice = POLT::ParticleLayout
using	PosType = TinyVector< Real, OHMMS_DIM >
using	Consumer = MagnetizationDensity

Public Member Functions
	MagnetizationDensityInput (xmlNodePtr node)
	MagnetizationDensityInput (const MagnetizationDensityInput &)=default
	default copy constructor This is required due to SDI being part of a variant used as a vector element. More...
PosType	get_corner () const
PosType	get_center () const
PosType	get_grid () const
PosType	get_dr () const
bool	get_corner_defined () const
bool	get_center_defined () const
int	get_nsamples () const
Integrator	get_integrator () 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 const std::unordered_map< std::string, std::any >	lookup_input_enum_value
static constexpr int	DIM = QMCTraits::DIM

Private Attributes
MagnetizationDensityInputSection	input_section_
std::string	myName_ = "MagnetizationDensityInput"
Integrator	integrator_ = Integrator::SIMPSONS
int	nsamples_ = 9
PosType	corner_ = {0.0, 0.0, 0.0}
PosType	dr_ = {0.1, 0.1, 0.1}
PosType	grid_real_ = {10, 10, 10}
PosType	center_ = {0.0, 0.0, 0.0}
bool	write_report_ = false
bool	save_memory_ = false
bool	have_dr_ = false
	these are necessary for calculateDerivedParameters More...
bool	have_grid_ = false
bool	have_center_ = false
bool	have_corner_ = false

Detailed Description

Definition at line 24 of file MagnetizationDensityInput.h.

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Class Documentation

qmcplusplus::MagnetizationDensityInput::DerivedParameters

struct qmcplusplus::MagnetizationDensityInput::DerivedParameters

Definition at line 62 of file MagnetizationDensityInput.h.

Collaboration diagram for MagnetizationDensityInput::DerivedParameters:

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

Member Typedef Documentation

Consumer

using Consumer = MagnetizationDensity

Definition at line 42 of file MagnetizationDensityInput.h.

Lattice

using Lattice = POLT::ParticleLayout

Definition at line 40 of file MagnetizationDensityInput.h.

POLT

using POLT = PtclOnLatticeTraits

Definition at line 39 of file MagnetizationDensityInput.h.

PosType

using PosType = TinyVector<Real, OHMMS_DIM>

Definition at line 41 of file MagnetizationDensityInput.h.

Real

using Real = QMCTraits::FullPrecRealType

Definition at line 38 of file MagnetizationDensityInput.h.

Member Enumeration Documentation

Integrator

enum Integrator

strong

Enumerator
SIMPSONS
MONTECARLO

Definition at line 27 of file MagnetizationDensityInput.h.

  {
    SIMPSONS,
    MONTECARLO
  };

Constructor & Destructor Documentation

MagnetizationDensityInput() [1/2]

MagnetizationDensityInput

(

xmlNodePtr

node

)

Definition at line 24 of file MagnetizationDensityInput.cpp.

References MagnetizationDensityInput::center_, MagnetizationDensityInput::corner_, MagnetizationDensityInput::dr_, MagnetizationDensityInput::grid_real_, MagnetizationDensityInput::have_center_, MagnetizationDensityInput::have_corner_, MagnetizationDensityInput::have_dr_, MagnetizationDensityInput::have_grid_, MagnetizationDensityInput::input_section_, MagnetizationDensityInput::integrator_, LAMBDA_setIfInInput, MagnetizationDensityInput::nsamples_, and InputSection::readXML().

{
  input_section_.readXML(cur);
  auto setIfInInput = LAMBDA_setIfInInput;
  setIfInInput(nsamples_, "samples");
  setIfInInput(integrator_, "integrator");
  have_center_ = setIfInInput(center_, "center");
  have_corner_ = setIfInInput(corner_, "corner");
  have_grid_   = setIfInInput(grid_real_, "grid");
  have_dr_     = setIfInInput(dr_, "dr");
}

MagnetizationDensityInput() [2/2]

MagnetizationDensityInput ( const MagnetizationDensityInput &  )

default

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

Member Function Documentation

calculateDerivedParameters()

MagnetizationDensityInput::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 37 of file MagnetizationDensityInput.cpp.

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

Referenced by qmcplusplus::TEST_CASE().

{
  PosType corner = 0.0;
  //Corner and center can be taken care of by defaults.  corner=0 if not specified.
  if (have_center_)
    corner = center_ - lattice.Center;
  else if (have_corner_)
    corner = corner_;

  TinyVector<int, DIM> grid;

  //dr or grid must be specified to perform the grid math.  Input already checked before we get here.
  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_)
    for (int d = 0; d < DIM; ++d)
      grid[d] = (int)std::ceil(grid_real_[d]);

  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_center()

PosType get_center ( ) const

inline

Definition at line 52 of file MagnetizationDensityInput.h.

References MagnetizationDensityInput::center_.

{ return center_; }

get_center_defined()

bool get_center_defined ( ) const

inline

Definition at line 56 of file MagnetizationDensityInput.h.

References MagnetizationDensityInput::have_center_.

{ return have_center_; }

get_corner()

PosType get_corner ( ) const

inline

Definition at line 51 of file MagnetizationDensityInput.h.

References MagnetizationDensityInput::corner_.

Referenced by qmcplusplus::TEST_CASE().

{ return corner_; }

get_corner_defined()

bool get_corner_defined ( ) const

inline

Definition at line 55 of file MagnetizationDensityInput.h.

References MagnetizationDensityInput::have_corner_.

{ return have_corner_; }

get_dr()

PosType get_dr ( ) const

inline

Definition at line 54 of file MagnetizationDensityInput.h.

References MagnetizationDensityInput::dr_.

Referenced by qmcplusplus::TEST_CASE().

{ return dr_; }

get_grid()

PosType get_grid ( ) const

inline

Definition at line 53 of file MagnetizationDensityInput.h.

References MagnetizationDensityInput::grid_real_.

Referenced by qmcplusplus::TEST_CASE().

{ return grid_real_; }

get_integrator()

Integrator get_integrator ( ) const

inline

Definition at line 58 of file MagnetizationDensityInput.h.

References MagnetizationDensityInput::integrator_.

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

{ return integrator_; }

get_nsamples()

int get_nsamples ( ) const

inline

Definition at line 57 of file MagnetizationDensityInput.h.

References MagnetizationDensityInput::nsamples_.

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

{ return nsamples_; }

get_save_memory()

bool get_save_memory ( ) const

inline

Definition at line 60 of file MagnetizationDensityInput.h.

References MagnetizationDensityInput::save_memory_.

{ return save_memory_; }

get_write_report()

bool get_write_report ( ) const

inline

Definition at line 59 of file MagnetizationDensityInput.h.

References MagnetizationDensityInput::write_report_.

{ return write_report_; }

Member Data Documentation

center_

PosType center_ = {0.0, 0.0, 0.0}

private

Definition at line 117 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::calculateDerivedParameters(), MagnetizationDensityInput::get_center(), and MagnetizationDensityInput::MagnetizationDensityInput().

corner_

PosType corner_ = {0.0, 0.0, 0.0}

private

Definition at line 113 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::calculateDerivedParameters(), MagnetizationDensityInput::get_corner(), and MagnetizationDensityInput::MagnetizationDensityInput().

DIM

constexpr int DIM = QMCTraits::DIM

static

Definition at line 43 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::calculateDerivedParameters(), and MagnetizationDensityInput::MagnetizationDensityInputSection::checkParticularValidity().

dr_

PosType dr_ = {0.1, 0.1, 0.1}

private

Definition at line 115 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::calculateDerivedParameters(), MagnetizationDensityInput::get_dr(), and MagnetizationDensityInput::MagnetizationDensityInput().

grid_real_

PosType grid_real_ = {10, 10, 10}

private

Definition at line 116 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::calculateDerivedParameters(), MagnetizationDensityInput::get_grid(), and MagnetizationDensityInput::MagnetizationDensityInput().

have_center_

bool have_center_ = false

private

Definition at line 127 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::calculateDerivedParameters(), MagnetizationDensityInput::get_center_defined(), and MagnetizationDensityInput::MagnetizationDensityInput().

have_corner_

bool have_corner_ = false

private

Definition at line 128 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::calculateDerivedParameters(), MagnetizationDensityInput::get_corner_defined(), and MagnetizationDensityInput::MagnetizationDensityInput().

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 125 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::calculateDerivedParameters(), and MagnetizationDensityInput::MagnetizationDensityInput().

have_grid_

bool have_grid_ = false

private

Definition at line 126 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::calculateDerivedParameters(), and MagnetizationDensityInput::MagnetizationDensityInput().

input_section_

MagnetizationDensityInputSection input_section_

private

Definition at line 107 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::MagnetizationDensityInput().

integrator_

Integrator integrator_ = Integrator::SIMPSONS

private

Definition at line 110 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::get_integrator(), and MagnetizationDensityInput::MagnetizationDensityInput().

lookup_input_enum_value

const std::unordered_map<std::string, std::any> lookup_input_enum_value

inlinestatic

Initial value:

{{"integrator-simpsons", Integrator::SIMPSONS},
                              {"integrator-montecarlo", Integrator::MONTECARLO}}

Definition at line 35 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::MagnetizationDensityInputSection::assignAnyEnum().

myName_

std::string myName_ = "MagnetizationDensityInput"

private

Definition at line 109 of file MagnetizationDensityInput.h.

nsamples_

int nsamples_ = 9

private

Definition at line 111 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::get_nsamples(), and MagnetizationDensityInput::MagnetizationDensityInput().

save_memory_

bool save_memory_ = false

private

Definition at line 119 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::get_save_memory().

write_report_

bool write_report_ = false

private

Definition at line 118 of file MagnetizationDensityInput.h.

Referenced by MagnetizationDensityInput::get_write_report().

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