QMCReadAndEvaluateConfigs Class Reference

Calculates properties (QMCProperties) from walkers and related data saved to a file during a QMC calculation. More...

#include <QMCReadAndEvaluateConfigs.h>

List of all members.

Public Member Functions

QMCReadAndEvaluateConfigs ()

Creates an instance of the class.

QMCReadAndEvaluateConfigs (QMCInput *input, int cfgsToSkip)

Creates an instance of the class and initializes it.

void initialize (QMCInput *input, int cfgsToSkip)

Initializes the object.

void rootCalculateProperties (Array1D< Array1D< double > > &params, Array1D< QMCProperties > &properties)

Calculates properties (QMCProperties) for different parameter sets from walkers and related data saved to a file during a QMC calculation.

void workerCalculateProperties ()

Calculates properties (QMCProperties) for different parameter sets from walkers and related data saved to a file during a QMC calculation.

Private Member Functions

bool AddNewConfigToProperites (Array1D< double > &Params, QMCProperties &Properties)

Given a set of parameters perform the necessary calcualtions and add the results to the properties.

double calc_E_Local_current ()

double calc_log_weight_current ()

void locally_CalculateProperties (Array1D< Array1D< double > > &Params, Array1D< QMCProperties > &Properties)

void MPI_reduce (Array1D< QMCProperties > &local_Properties, Array1D< QMCProperties > &global_Properties)

Private Attributes

QMCInput * Input

QMCJastrow Jastrow

int configsToSkip

int Nelectrons

int Natoms

Array2D< double > R

double D1

Array2D< double > D2

double lnJ

double PE

double weight

Detailed Description

Calculates properties (QMCProperties) from walkers and related data saved to a file during a QMC calculation.

Definition at line 36 of file QMCReadAndEvaluateConfigs.h.

Constructor & Destructor Documentation

QMCReadAndEvaluateConfigs::QMCReadAndEvaluateConfigs ( )

Creates an instance of the class.

Definition at line 15 of file QMCReadAndEvaluateConfigs.cpp.

QMCReadAndEvaluateConfigs::QMCReadAndEvaluateConfigs	(	QMCInput *	input,
		int	cfgsToSkip
	)

Creates an instance of the class and initializes it.

Parameters:

input

data input to control the calculation.

Definition at line 18 of file QMCReadAndEvaluateConfigs.cpp.

References initialize().

Member Function Documentation

void QMCReadAndEvaluateConfigs::initialize	(	QMCInput *	input,
		int	cfgsToSkip
	)

Initializes the object.

Parameters:

input

data input to control the calculation.

Definition at line 24 of file QMCReadAndEvaluateConfigs.cpp.

References Array2D< T >::allocate(), configsToSkip, D2, QMCMolecule::getNumberAtoms(), QMCWavefunction::getNumberElectrons(), QMCJastrow::initialize(), Input, Jastrow, QMCInput::Molecule, Natoms, Nelectrons, R, and QMCInput::WF.

Referenced by QMCObjectiveFunction::initialize(), and QMCReadAndEvaluateConfigs().

void QMCReadAndEvaluateConfigs::rootCalculateProperties	(	Array1D< Array1D< double > > &	params,
		Array1D< QMCProperties > &	properties
	)

Calculates properties (QMCProperties) for different parameter sets from walkers and related data saved to a file during a QMC calculation.

This function is called only by the root node. The non-root nodes should call workerCalculateProperties().

Parameters:

	params	array of parameters which parameterize the wavefunction.
	properties	properties calculated from params and the saved configurations.

Definition at line 46 of file QMCReadAndEvaluateConfigs.cpp.

References Array1D< T >::allocate(), locally_CalculateProperties(), and MPI_reduce().

Referenced by QMCObjectiveFunction::evaluate().

void QMCReadAndEvaluateConfigs::workerCalculateProperties ( )

Calculates properties (QMCProperties) for different parameter sets from walkers and related data saved to a file during a QMC calculation.

This function is called only by the non-root nodes. The root node should call rootCalculateProperties(params, properties).

Definition at line 112 of file QMCReadAndEvaluateConfigs.cpp.

References Array1D< T >::allocate(), Array1D< T >::dim1(), locally_CalculateProperties(), and MPI_reduce().

Referenced by QMCCorrelatedSamplingVMCOptimization::optimize().

bool QMCReadAndEvaluateConfigs::AddNewConfigToProperites	(	Array1D< double > &	Params,
		QMCProperties &	Properties
	)			`[private]`

Given a set of parameters perform the necessary calcualtions and add the results to the properties.

Returns:: whether the config had any particularly bad energies

Definition at line 245 of file QMCReadAndEvaluateConfigs.cpp.

References calc_E_Local_current(), calc_log_weight_current(), QMCProperties::energy, QMCJastrow::evaluate(), Input, Jastrow, QMCProperties::logWeights, MAXIMUM_ENERGY_VALUE, MAXIMUM_LOG_WEIGHT_VALUE, QMCProperty::newSample(), R, QMCInput::setAIParameters(), and weight.

Referenced by locally_CalculateProperties().

double QMCReadAndEvaluateConfigs::calc_E_Local_current ( ) [private]

Definition at line 302 of file QMCReadAndEvaluateConfigs.cpp.

References D1, D2, QMCJastrow::getGradientLnJastrow(), QMCJastrow::getLaplacianLnJastrow(), Jastrow, Nelectrons, and PE.

Referenced by AddNewConfigToProperites().

double QMCReadAndEvaluateConfigs::calc_log_weight_current ( ) [private]

Definition at line 369 of file QMCReadAndEvaluateConfigs.cpp.

References QMCJastrow::getLnJastrow(), Jastrow, and lnJ.

Referenced by AddNewConfigToProperites().

void QMCReadAndEvaluateConfigs::locally_CalculateProperties	(	Array1D< Array1D< double > > &	Params,
		Array1D< QMCProperties > &	Properties
	)			`[private]`

Definition at line 178 of file QMCReadAndEvaluateConfigs.cpp.

References AddNewConfigToProperites(), Array1D< T >::allocate(), QMCConfigIO::close(), QMCFlags::config_file_name, configsToSkip, D1, D2, Array1D< T >::dim1(), QMCConfigIO::eof(), QMCInput::flags, Input, lnJ, QMCConfigIO::open(), QMCInput::outputer, PE, R, QMCConfigIO::readCorrelatedSamplingConfiguration(), and weight.

Referenced by rootCalculateProperties(), and workerCalculateProperties().

void QMCReadAndEvaluateConfigs::MPI_reduce	(	Array1D< QMCProperties > &	local_Properties,
		Array1D< QMCProperties > &	global_Properties
	)			`[private]`

Definition at line 385 of file QMCReadAndEvaluateConfigs.cpp.

References Array1D< T >::allocate(), Array1D< T >::array(), Array1D< T >::dim1(), QMCProperties::MPI_REDUCE, and QMCProperties::MPI_TYPE.

Referenced by rootCalculateProperties(), and workerCalculateProperties().

Member Data Documentation

QMCInput* QMCReadAndEvaluateConfigs::Input [private]

Definition at line 79 of file QMCReadAndEvaluateConfigs.h.

Referenced by AddNewConfigToProperites(), initialize(), and locally_CalculateProperties().

QMCJastrow QMCReadAndEvaluateConfigs::Jastrow [private]

Definition at line 82 of file QMCReadAndEvaluateConfigs.h.

Referenced by AddNewConfigToProperites(), calc_E_Local_current(), calc_log_weight_current(), and initialize().

int QMCReadAndEvaluateConfigs::configsToSkip [private]

Definition at line 85 of file QMCReadAndEvaluateConfigs.h.

Referenced by initialize(), and locally_CalculateProperties().

int QMCReadAndEvaluateConfigs::Nelectrons [private]

Definition at line 87 of file QMCReadAndEvaluateConfigs.h.

Referenced by calc_E_Local_current(), and initialize().

int QMCReadAndEvaluateConfigs::Natoms [private]

Definition at line 88 of file QMCReadAndEvaluateConfigs.h.

Referenced by initialize().

Array2D<double> QMCReadAndEvaluateConfigs::R [private]

Definition at line 91 of file QMCReadAndEvaluateConfigs.h.

Referenced by AddNewConfigToProperites(), initialize(), and locally_CalculateProperties().

double QMCReadAndEvaluateConfigs::D1 [private]

Definition at line 92 of file QMCReadAndEvaluateConfigs.h.

Referenced by calc_E_Local_current(), and locally_CalculateProperties().

Array2D<double> QMCReadAndEvaluateConfigs::D2 [private]

Definition at line 93 of file QMCReadAndEvaluateConfigs.h.

Referenced by calc_E_Local_current(), initialize(), and locally_CalculateProperties().

double QMCReadAndEvaluateConfigs::lnJ [private]

Definition at line 94 of file QMCReadAndEvaluateConfigs.h.

Referenced by calc_log_weight_current(), and locally_CalculateProperties().

double QMCReadAndEvaluateConfigs::PE [private]

Definition at line 95 of file QMCReadAndEvaluateConfigs.h.

Referenced by calc_E_Local_current(), and locally_CalculateProperties().

double QMCReadAndEvaluateConfigs::weight [private]

Definition at line 96 of file QMCReadAndEvaluateConfigs.h.

Referenced by AddNewConfigToProperites(), and locally_CalculateProperties().

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


Public Member Functions
	QMCReadAndEvaluateConfigs ()
	Creates an instance of the class.
	QMCReadAndEvaluateConfigs (QMCInput *input, int cfgsToSkip)
	Creates an instance of the class and initializes it.
void	initialize (QMCInput *input, int cfgsToSkip)
	Initializes the object.
void	rootCalculateProperties (Array1D< Array1D< double > > &params, Array1D< QMCProperties > &properties)
	Calculates properties (QMCProperties) for different parameter sets from walkers and related data saved to a file during a QMC calculation.
void	workerCalculateProperties ()
	Calculates properties (QMCProperties) for different parameter sets from walkers and related data saved to a file during a QMC calculation.
Private Member Functions
bool	AddNewConfigToProperites (Array1D< double > &Params, QMCProperties &Properties)
	Given a set of parameters perform the necessary calcualtions and add the results to the properties.
double	calc_E_Local_current ()
double	calc_log_weight_current ()
void	locally_CalculateProperties (Array1D< Array1D< double > > &Params, Array1D< QMCProperties > &Properties)
void	MPI_reduce (Array1D< QMCProperties > &local_Properties, Array1D< QMCProperties > &global_Properties)
Private Attributes
QMCInput *	Input
QMCJastrow	Jastrow
int	configsToSkip
int	Nelectrons
int	Natoms
Array2D< double >	R
double	D1
Array2D< double >	D2
double	lnJ
double	PE
double	weight