Slater Class Reference

Handles the single particle wave functions in a matrix. More...

#include <slater.h>

List of all members.

Public Member Functions
	Slater (Config *config, Orbital *orbitals[], bool spinUp_)
double	determinant (vec2 r[])
void	constructMatrix (vec2 r[])
	Slater::constructMatrix constructs the matrix by use of the orbitals and particle positions.
mat	matrix ()
mat	inverse ()
void	updateInverse (vec2 &particlePosition, int movedParticle)
	Slater::updateInverse changes the parts of the inverse matrix affected by the moved particle's new position.
void	calculateInverseNumerically ()
	Slater::calculateInverseNumerically Calculates the inverse numerically given the current matrix. Uses Armadillo to calculate the inverse and listens to exceptions due to singular matrices.
void	setPreviousMovedParticle (int movedParticle)
	Slater::setPreviousMovedParticle not used, left for reference.
double	ratio (vec2 &particlePosition, int movedParticle)
void	acceptMove (int movedParticle)
	Slater::acceptMove updates the internal positions and sets the previous matrix and inverse to the current.
void	initialize (vec2 positions[])
	Slater::initialize constructs the matrix and calculates the inverse numerically.
double	laplace (vec2 r[])
	Slater::laplace calculates the Slater-Laplace ratio analytically as described in the project paper.
void	gradient (vec2 r[], vec &rGradient)
	Slater::gradient calculates the Slater gradient ratio analytically as described in the project paper.
bool	hasParticle (int particleNumber) const
	Slater::hasParticle checks if a particle number is considered a part of this Slater determinant based on whether this is a spin up or down determinant.
void	rejectMove ()
	Slater::rejectMove resets the current matrix to the previous and resets positions as well.
void	updateMatrix (vec2 &particlePosition, int movedParticle)
	Slater::updateMatrix changes the parts of the matrix affected by the moved particle's new position.

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Detailed Description

Handles the single particle wave functions in a matrix.

Also calculates the inverse and the determinant of this matrix.

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Member Function Documentation

void Slater::acceptMove

(

int

movedParticle

)

Slater::acceptMove updates the internal positions and sets the previous matrix and inverse to the current.

Parameters:

movedParticle

void Slater::constructMatrix

(

vec2

r[]

)

Slater::constructMatrix constructs the matrix by use of the orbitals and particle positions.

Note:

The first half of the particles have spin up, while the others have spin down.

void Slater::gradient	(	vec2	r[],
		vec &	rGradient
	)

Slater::gradient calculates the Slater gradient ratio analytically as described in the project paper.

Parameters:

r
rGradient	a reference to a vec object that should store the gradient - must be of nDimensions * nParticles size from before

bool Slater::hasParticle

(

int

particleNumber

)

const

Slater::hasParticle checks if a particle number is considered a part of this Slater determinant based on whether this is a spin up or down determinant.

Parameters:

particleNumber

Returns:

true if part of this determinant.

void Slater::initialize

(

vec2

positions[]

)

Slater::initialize constructs the matrix and calculates the inverse numerically.

Parameters:

positions

double Slater::laplace

(

vec2

r[]

)

Slater::laplace calculates the Slater-Laplace ratio analytically as described in the project paper.

Parameters:

r

Returns:

the value of the Slater-Laplace ratio

double Slater::ratio	(	vec2 &	particlePosition,
		int	movedParticle
	)

Note:

The first half of the particles have spin up, while the others have spin down.

Warning:

Call updateMatrix() before calling this function!

void Slater::setPreviousMovedParticle

(

int

movedParticle

)

Slater::setPreviousMovedParticle not used, left for reference.

Parameters:

movedParticle

void Slater::updateInverse	(	vec2 &	particlePosition,
		int	movedParticle
	)

Slater::updateInverse changes the parts of the inverse matrix affected by the moved particle's new position.

Parameters:

particlePosition	The new position for the moved particle
movedParticle	The index of the moved particle

Warning:

You need to run updateMatrix() before calling this function.

void Slater::updateMatrix	(	vec2 &	particlePosition,
		int	movedParticle
	)

Slater::updateMatrix changes the parts of the matrix affected by the moved particle's new position.

Parameters:

particlePosition	The new position for the moved particle
movedParticle	The index of the moved particle

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

• slater/slater.h
• slater/slater.cpp