OneBodyDensityMatricesInput Class Reference

Native representation for DensityMatrices1B Estimator's inputs. More...

Collaboration diagram for OneBodyDensityMatricesInput:

Classes
class	OneBodyDensityMatricesInputSection

Public Types
enum	Integrator { UNIFORM_GRID, UNIFORM, DENSITY }
enum	Evaluator { LOOP, MATRIX }
using	Consumer = OneBodyDensityMatrices
using	Real = QMCTraits::FullPrecRealType
using	Position = TinyVector< Real, OHMMS_DIM >

Public Member Functions
	OneBodyDensityMatricesInput (const OneBodyDensityMatricesInput &)=default
	default copy constructor This is required due to OBDMI being part of a variant used as a vector element. More...
	OneBodyDensityMatricesInput (xmlNodePtr cur)
bool	get_energy_matrix () const
bool	get_use_drift () const
bool	get_normalized () const
bool	get_volume_normalized () const
bool	get_check_overlap () const
bool	get_check_derivatives () const
bool	get_rstats () const
bool	get_write_acceptance_ratio () const
Integrator	get_integrator () const
Evaluator	get_evaluator () const
Real	get_scale () const
Position	get_center () const
Position	get_corner () const
bool	get_center_defined () const
bool	get_corner_defined () const
Real	get_timestep () const
int	get_points () const
int	get_samples () const
int	get_warmup_samples () const
const std::vector< std::string > &	get_basis_sets () const

Static Public Attributes
static const std::unordered_map< std::string, std::any >	lookup_input_enum_value
	mapping for enumerated options of OneBodyDensityMatrices This data object is the basis of input enum string values translation to native C++ scoped enums. More...

Private Attributes
OneBodyDensityMatricesInputSection	input_section_
bool	energy_matrix_ = false
bool	use_drift_ = false
bool	normalized_ = true
bool	volume_normalized_ = true
bool	check_overlap_ = false
bool	check_derivatives_ = false
bool	rstats_ = false
bool	write_acceptance_ratio_ = false
bool	center_defined_ = false
	This flag is derived from input so if you construct an OBDMI directly with center it must be set. More...
bool	corner_defined_ = false
Integrator	integrator_ = Integrator::UNIFORM_GRID
Evaluator	evaluator_ = Evaluator::LOOP
Real	scale_ = 1.0
Position	center_
	center_ does not have a default. The estimator sets if from input Lattice if it isn't set More...
Position	corner_
Real	timestep_ = 0.5
int	points_ = 10
int	samples_ = 10
int	warmup_samples_ = 30
std::vector< std::string >	basis_sets_

Friends
template<typename T >
class	testing::OneBodyDensityMatricesTests

Detailed Description

Native representation for DensityMatrices1B Estimator's inputs.

Definition at line 30 of file OneBodyDensityMatricesInput.h.

Member Typedef Documentation

Consumer

using Consumer = OneBodyDensityMatrices

Definition at line 33 of file OneBodyDensityMatricesInput.h.

Position

using Position = TinyVector<Real, OHMMS_DIM>

Definition at line 98 of file OneBodyDensityMatricesInput.h.

Real

using Real = QMCTraits::FullPrecRealType

Definition at line 97 of file OneBodyDensityMatricesInput.h.

Member Enumeration Documentation

Evaluator

enum Evaluator

strong

Enumerator
LOOP
MATRIX

Definition at line 42 of file OneBodyDensityMatricesInput.h.

  {
    LOOP,
    MATRIX
  };

Integrator

enum Integrator

strong

Enumerator
UNIFORM_GRID
UNIFORM
DENSITY

Definition at line 35 of file OneBodyDensityMatricesInput.h.

  {
    UNIFORM_GRID,
    UNIFORM,
    DENSITY
  };

Constructor & Destructor Documentation

OneBodyDensityMatricesInput() [1/2]

OneBodyDensityMatricesInput ( const OneBodyDensityMatricesInput &  )

default

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

OneBodyDensityMatricesInput() [2/2]

OneBodyDensityMatricesInput

(

xmlNodePtr

cur

)

Definition at line 22 of file OneBodyDensityMatricesInput.cpp.

References OneBodyDensityMatricesInput::basis_sets_, OneBodyDensityMatricesInput::center_, OneBodyDensityMatricesInput::center_defined_, OneBodyDensityMatricesInput::check_derivatives_, OneBodyDensityMatricesInput::check_overlap_, OneBodyDensityMatricesInput::corner_, OneBodyDensityMatricesInput::corner_defined_, OneBodyDensityMatricesInput::energy_matrix_, OneBodyDensityMatricesInput::evaluator_, OneBodyDensityMatricesInput::input_section_, OneBodyDensityMatricesInput::integrator_, LAMBDA_setIfInInput, OneBodyDensityMatricesInput::normalized_, OneBodyDensityMatricesInput::points_, InputSection::readXML(), OneBodyDensityMatricesInput::rstats_, OneBodyDensityMatricesInput::samples_, OneBodyDensityMatricesInput::scale_, OneBodyDensityMatricesInput::timestep_, OneBodyDensityMatricesInput::use_drift_, OneBodyDensityMatricesInput::volume_normalized_, OneBodyDensityMatricesInput::warmup_samples_, and OneBodyDensityMatricesInput::write_acceptance_ratio_.

{
  // This results in checkParticularValidity being called on OneBodyDensityMatrixInputSection
  input_section_.readXML(cur);
  auto setIfInInput = LAMBDA_setIfInInput;
  setIfInInput(energy_matrix_, "energy_matrix");
  setIfInInput(use_drift_, "use_drift");
  setIfInInput(normalized_, "normalized");
  setIfInInput(volume_normalized_, "volume_normalized");
  setIfInInput(check_overlap_, "check_overlap");
  setIfInInput(check_derivatives_, "check_derivatives");
  setIfInInput(rstats_, "rstats");
  setIfInInput(write_acceptance_ratio_, "acceptance_ratio");
  setIfInInput(integrator_, "integrator");
  setIfInInput(evaluator_, "evaluator");
  setIfInInput(scale_, "scale");
  center_defined_ = setIfInInput(center_, "center");
  corner_defined_ = setIfInInput(corner_, "corner");
  setIfInInput(timestep_, "timestep");
  setIfInInput(points_, "points");
  setIfInInput(samples_, "samples");
  setIfInInput(warmup_samples_, "warmup_samples");
  setIfInInput(basis_sets_, "basis");
}

Member Function Documentation

get_basis_sets()

const std::vector<std::string>& get_basis_sets ( ) const

inline

Definition at line 153 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::basis_sets_.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices().

{ return basis_sets_; }

get_center()

Position get_center ( ) const

inline

Definition at line 145 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::center_.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices().

{ return center_; }

get_center_defined()

bool get_center_defined ( ) const

inline

Definition at line 147 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::center_defined_.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices().

{ return center_defined_; }

get_check_derivatives()

bool get_check_derivatives ( ) const

inline

Definition at line 139 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::check_derivatives_.

{ return check_derivatives_; }

get_check_overlap()

bool get_check_overlap ( ) const

inline

Definition at line 138 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::check_overlap_.

{ return check_overlap_; }

get_corner()

Position get_corner ( ) const

inline

Definition at line 146 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::corner_.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices().

{ return corner_; }

get_corner_defined()

bool get_corner_defined ( ) const

inline

Definition at line 148 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::corner_defined_.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices().

{ return corner_defined_; }

get_energy_matrix()

bool get_energy_matrix ( ) const

inline

Definition at line 134 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::energy_matrix_.

{ return energy_matrix_; }

get_evaluator()

Evaluator get_evaluator ( ) const

inline

Definition at line 143 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::evaluator_.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices().

{ return evaluator_; }

get_integrator()

Integrator get_integrator ( ) const

inline

Definition at line 142 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::integrator_.

Referenced by OneBodyDensityMatrices::generateSamples(), OneBodyDensityMatrices::OneBodyDensityMatrices(), qmcplusplus::TEST_CASE(), and OneBodyDensityMatricesTests< T >::testEvaluateMatrix().

{ return integrator_; }

get_normalized()

bool get_normalized ( ) const

inline

Definition at line 136 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::normalized_.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices().

{ return normalized_; }

get_points()

int get_points ( ) const

inline

Definition at line 150 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::points_.

Referenced by OneBodyDensityMatrices::generateUniformGrid(), OneBodyDensityMatrices::normalizeBasis(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

{ return points_; }

get_rstats()

bool get_rstats ( ) const

inline

Definition at line 140 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::rstats_.

Referenced by OneBodyDensityMatrices::generateSamples().

{ return rstats_; }

get_samples()

int get_samples ( ) const

inline

Definition at line 151 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::samples_.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices().

{ return samples_; }

get_scale()

Real get_scale ( ) const

inline

Definition at line 144 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::scale_.

Referenced by OneBodyDensityMatrices::generateUniformGrid(), OneBodyDensityMatrices::generateUniformSamples(), OneBodyDensityMatrices::normalizeBasis(), and OneBodyDensityMatrices::OneBodyDensityMatrices().

{ return scale_; }

get_timestep()

Real get_timestep ( ) const

inline

Definition at line 149 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::timestep_.

Referenced by OneBodyDensityMatrices::calcDensityDrift(), OneBodyDensityMatrices::calcDensityDriftWithSpin(), OneBodyDensityMatrices::generateDensitySamples(), OneBodyDensityMatrices::generateDensitySamplesWithSpin(), and OneBodyDensityMatrices::warmupSampling().

{ return timestep_; }

get_use_drift()

bool get_use_drift ( ) const

inline

Definition at line 135 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::use_drift_.

Referenced by OneBodyDensityMatrices::generateDensitySamples(), and OneBodyDensityMatrices::generateDensitySamplesWithSpin().

{ return use_drift_; }

get_volume_normalized()

bool get_volume_normalized ( ) const

inline

Definition at line 137 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::volume_normalized_.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices().

{ return volume_normalized_; }

get_warmup_samples()

int get_warmup_samples ( ) const

inline

Definition at line 152 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::warmup_samples_.

Referenced by OneBodyDensityMatrices::warmupSampling().

{ return warmup_samples_; }

get_write_acceptance_ratio()

bool get_write_acceptance_ratio ( ) const

inline

Definition at line 141 of file OneBodyDensityMatricesInput.h.

References OneBodyDensityMatricesInput::write_acceptance_ratio_.

Referenced by OneBodyDensityMatrices::generateDensitySamples(), and OneBodyDensityMatrices::generateDensitySamplesWithSpin().

{ return write_acceptance_ratio_; }

Friends And Related Function Documentation

testing::OneBodyDensityMatricesTests

friend class testing::OneBodyDensityMatricesTests

friend

Definition at line 155 of file OneBodyDensityMatricesInput.h.

Member Data Documentation

basis_sets_

std::vector<std::string> basis_sets_

private

Definition at line 131 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_basis_sets(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

center_

Position center_

private

center_ does not have a default. The estimator sets if from input Lattice if it isn't set

Definition at line 125 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_center(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

center_defined_

bool center_defined_ = false

private

This flag is derived from input so if you construct an OBDMI directly with center it must be set.

Definition at line 119 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_center_defined(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

check_derivatives_

bool check_derivatives_ = false

private

Definition at line 115 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_check_derivatives(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

check_overlap_

bool check_overlap_ = false

private

Definition at line 114 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_check_overlap(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

corner_

Position corner_

private

Definition at line 126 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_corner(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

corner_defined_

bool corner_defined_ = false

private

Definition at line 120 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_corner_defined(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

energy_matrix_

bool energy_matrix_ = false

private

Definition at line 110 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_energy_matrix(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

evaluator_

Evaluator evaluator_ = Evaluator::LOOP

private

Definition at line 122 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_evaluator(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

input_section_

OneBodyDensityMatricesInputSection input_section_

private

Definition at line 107 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

integrator_

Integrator integrator_ = Integrator::UNIFORM_GRID

private

Definition at line 121 of file OneBodyDensityMatricesInput.h.

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

lookup_input_enum_value

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

inlinestatic

Initial value:

{{"integrator-uniform_grid", Integrator::UNIFORM_GRID},
                              {"integrator-uniform", Integrator::UNIFORM},
                              {"integrator-density", Integrator::DENSITY},
                              {"evaluator-loop", Evaluator::LOOP},
                              {"evaluator-matrix", Evaluator::MATRIX}}

mapping for enumerated options of OneBodyDensityMatrices This data object is the basis of input enum string values translation to native C++ scoped enums.

This boiler plate is generated by utils/code_tools/qmcpack-elisp-generators.el qmcp-add-enum-string-map

This plus the virtual assignAnyEnum method are needed by InputSection to validate and assign enum values from input.

In testing code we assume this map is bidirectional.

Definition at line 60 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::OneBodyDensityMatricesInputSection::assignAnyEnum(), and qmcplusplus::TEST_CASE().

normalized_

bool normalized_ = true

private

Definition at line 112 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_normalized(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

points_

int points_ = 10

private

Definition at line 128 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_points(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

rstats_

bool rstats_ = false

private

Definition at line 116 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_rstats(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

samples_

int samples_ = 10

private

Definition at line 129 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_samples(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

scale_

Real scale_ = 1.0

private

Definition at line 123 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_scale(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

timestep_

Real timestep_ = 0.5

private

Definition at line 127 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_timestep(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

use_drift_

bool use_drift_ = false

private

Definition at line 111 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_use_drift(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

volume_normalized_

bool volume_normalized_ = true

private

Definition at line 113 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_volume_normalized(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

warmup_samples_

int warmup_samples_ = 30

private

Definition at line 130 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_warmup_samples(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

write_acceptance_ratio_

bool write_acceptance_ratio_ = false

private

Definition at line 117 of file OneBodyDensityMatricesInput.h.

Referenced by OneBodyDensityMatricesInput::get_write_acceptance_ratio(), and OneBodyDensityMatricesInput::OneBodyDensityMatricesInput().

---

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

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