QMCMikesBetterWalkerInitialization Class Reference

This is the algorithm made to initialize walkers. More...

#include <QMCMikesBetterWalkerInitialization.h>

Inheritance diagram for QMCMikesBetterWalkerInitialization:

List of all members.

Public Member Functions

QMCMikesBetterWalkerInitialization (QMCInput *input)

Create an instance of the clas and initializes it.

Array2D< double > initializeWalkerPosition ()

Generates a new walker.

Private Member Functions

Array3D< double > initializeBunchOfWalkersPosition ()

Array2D< double > FindBestWalker (Array3D< double > &bunchR)

void FixConstraints (Array2D< double > &Occupations)

double ObjectiveFunctionForWalkers (Array3D< double > &bunchR, Array2D< double > &Occupations)

void GradObjectiveFunctionForWalkers (Array3D< double > &bunchR, Array2D< double > &Occupations, Array2D< double > &GradOccupations)

void BoundGradOccupations (Array2D< double > &GradOccupations, double bound)

void MoveOccupations (Array2D< double > &Occupations, Array2D< double > &GradOccupations, double dr)

double Energy_parallel (double r)

double Energy_opposite (double r)

double Energy_el_nuclr (double r, int charge)

Private Attributes

QMCInput * Input

AtomicOrbitalInverter AOI

Detailed Description

This is the algorithm made to initialize walkers.

It is based on figuring out how many electrons should be on each atom followed by putting them in atomic orbitals on each atom. This puts the right number of electrons in each type of atomic orbital on each atom.

Definition at line 31 of file QMCMikesBetterWalkerInitialization.h.

Constructor & Destructor Documentation

QMCMikesBetterWalkerInitialization::QMCMikesBetterWalkerInitialization ( QMCInput * input )

Create an instance of the clas and initializes it.

Parameters:

input

input data for the calculation

Definition at line 19 of file QMCMikesBetterWalkerInitialization.cpp.

References Input.

Member Function Documentation

Array2D< double > QMCMikesBetterWalkerInitialization::initializeWalkerPosition ( ) [virtual]

Generates a new walker.

Returns:: new walker configuration represented by a $N \times 3$ matrix

Implements QMCInitializeWalker.

Definition at line 24 of file QMCMikesBetterWalkerInitialization.cpp.

References FindBestWalker(), QMCInput::flags, QMCWavefunction::getNumberElectrons(), initializeBunchOfWalkersPosition(), Input, QMCFlags::walker_initialization_combinations, and QMCInput::WF.

Array3D< double > QMCMikesBetterWalkerInitialization::initializeBunchOfWalkersPosition ( ) [private]

Definition at line 42 of file QMCMikesBetterWalkerInitialization.cpp.

References QMCMolecule::Atom_Positions, QMCInput::flags, QMCWavefunction::getNumberElectrons(), Input, QMCInput::Molecule, QMCFlags::Natoms, QMCFlags::walker_initialization_combinations, and QMCInput::WF.

Referenced by initializeWalkerPosition().

Array2D< double > QMCMikesBetterWalkerInitialization::FindBestWalker ( Array3D< double > & bunchR ) [private]

Definition at line 92 of file QMCMikesBetterWalkerInitialization.cpp.

References BoundGradOccupations(), Array3D< T >::dim1(), Array3D< T >::dim3(), GradObjectiveFunctionForWalkers(), and MoveOccupations().

Referenced by initializeWalkerPosition().

void QMCMikesBetterWalkerInitialization::FixConstraints ( Array2D< double > & Occupations ) [private]

Definition at line 161 of file QMCMikesBetterWalkerInitialization.cpp.

References Array2D< T >::dim1(), and Array2D< T >::dim2().

Referenced by GradObjectiveFunctionForWalkers(), and MoveOccupations().

double QMCMikesBetterWalkerInitialization::ObjectiveFunctionForWalkers	(	Array3D< double > &	bunchR,
		Array2D< double > &	Occupations
	)			`[private]`

Definition at line 196 of file QMCMikesBetterWalkerInitialization.cpp.

References QMCMolecule::Atom_Positions, Array3D< T >::dim1(), Array3D< T >::dim3(), Energy_el_nuclr(), Energy_opposite(), Energy_parallel(), QMCInput::flags, QMCWavefunction::getNumberElectrons(), Input, QMCInput::Molecule, QMCFlags::Natoms, QMCInput::WF, and QMCMolecule::Z.

Referenced by GradObjectiveFunctionForWalkers().

void QMCMikesBetterWalkerInitialization::GradObjectiveFunctionForWalkers	(	Array3D< double > &	bunchR,
		Array2D< double > &	Occupations,
		Array2D< double > &	GradOccupations
	)			`[private]`

Definition at line 290 of file QMCMikesBetterWalkerInitialization.cpp.

References Array3D< T >::dim1(), Array3D< T >::dim3(), FixConstraints(), and ObjectiveFunctionForWalkers().

Referenced by FindBestWalker().

void QMCMikesBetterWalkerInitialization::BoundGradOccupations	(	Array2D< double > &	GradOccupations,
		double	bound
	)			`[private]`

Definition at line 321 of file QMCMikesBetterWalkerInitialization.cpp.

References Array2D< T >::dim1(), and Array2D< T >::dim2().

Referenced by FindBestWalker().

void QMCMikesBetterWalkerInitialization::MoveOccupations	(	Array2D< double > &	Occupations,
		Array2D< double > &	GradOccupations,
		double	dr
	)			`[private]`

Definition at line 345 of file QMCMikesBetterWalkerInitialization.cpp.

References Array2D< T >::dim1(), Array2D< T >::dim2(), and FixConstraints().

Referenced by FindBestWalker().

double QMCMikesBetterWalkerInitialization::Energy_parallel ( double r ) [private]

Definition at line 362 of file QMCMikesBetterWalkerInitialization.cpp.

Referenced by ObjectiveFunctionForWalkers().

double QMCMikesBetterWalkerInitialization::Energy_opposite ( double r ) [private]

Definition at line 368 of file QMCMikesBetterWalkerInitialization.cpp.

Referenced by ObjectiveFunctionForWalkers().

double QMCMikesBetterWalkerInitialization::Energy_el_nuclr	(	double	r,
		int	charge
	)			`[private]`

Definition at line 373 of file QMCMikesBetterWalkerInitialization.cpp.

Referenced by ObjectiveFunctionForWalkers().

Member Data Documentation

QMCInput* QMCMikesBetterWalkerInitialization::Input [private]

Definition at line 45 of file QMCMikesBetterWalkerInitialization.h.

Referenced by initializeBunchOfWalkersPosition(), initializeWalkerPosition(), ObjectiveFunctionForWalkers(), and QMCMikesBetterWalkerInitialization().

AtomicOrbitalInverter QMCMikesBetterWalkerInitialization::AOI [private]

Definition at line 46 of file QMCMikesBetterWalkerInitialization.h.

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


Public Member Functions
	QMCMikesBetterWalkerInitialization (QMCInput *input)
	Create an instance of the clas and initializes it.
Array2D< double >	initializeWalkerPosition ()
	Generates a new walker.
Private Member Functions
Array3D< double >	initializeBunchOfWalkersPosition ()
Array2D< double >	FindBestWalker (Array3D< double > &bunchR)
void	FixConstraints (Array2D< double > &Occupations)
double	ObjectiveFunctionForWalkers (Array3D< double > &bunchR, Array2D< double > &Occupations)
void	GradObjectiveFunctionForWalkers (Array3D< double > &bunchR, Array2D< double > &Occupations, Array2D< double > &GradOccupations)
void	BoundGradOccupations (Array2D< double > &GradOccupations, double bound)
void	MoveOccupations (Array2D< double > &Occupations, Array2D< double > &GradOccupations, double dr)
double	Energy_parallel (double r)
double	Energy_opposite (double r)
double	Energy_el_nuclr (double r, int charge)
Private Attributes
QMCInput *	Input
AtomicOrbitalInverter	AOI