QMCDansWalkerInitialization Class Reference

#include <QMCDansWalkerInitialization.h>

Inheritance diagram for QMCDansWalkerInitialization:

List of all members.

Public Member Functions

~QMCDansWalkerInitialization ()

QMCDansWalkerInitialization (QMCInput *input)

Creates an instance of the class and initializes it.

Array2D< double > initializeWalkerPosition ()

Generates an initial configuration of the electrons.

Private Member Functions

Array2D< double > dist_energy_level (int Z, int n, int nalpha, int nbeta)

Distributes electrons in an energy level and gives them a random rotation.

Array2D< int > assign_electrons_to_nuclei ()

From the wavefunction, decides how many alpha and beta electrons are on each nucleus.

Array2D< double > dist_center (int atomic_charge, int n_e, int n_a, int n_b)

Distributes electrons around a nucleus.

double generatePhiCoordinate (int index)

Generates a phi coordinate with respect to the distribution indicated by the index.

double generateThetaCoordinate (int index)

Generates a theta coordinate with respect to the distribution indicated by the index.

Array1D< double > generateRadialDistances (int Z, int n, int nelecs)

Generates radial coordinates for each electron with respect to the distribution for the indicated atomic charge and energy level.

Static Private Member Functions

static void initializeArrays ()

Private Attributes

QMCInput * Input

Static Private Attributes

static Array1D< CubicSpline > phiSplines

The array of cubic splines made for the phi distributions made from the data in the AngleDistributions class.

static Array1D< int > phiSplinesMade

The phiSplinesMade array indicates if a spline has been made for a distribution.

static Array1D< CubicSpline > thetaSplines

The array of cubic splines made for the theta distributions made from the data in the AngleDistributions class.

static Array1D< int > thetaSplinesMade

The thetaSplinesMade array indicates if a spline has been made for a distribution.

static Array2D< CubicSpline > radialSplines

The array of cubic splines made for the radial distributions made from the data in the RadialDistributions class.

static Array2D< int > radialSplinesMade

The radialSplinesMade array indicates if a spline has been made for a distribution.

static Array1D< double > x_array

The x_array goes from 0 to 1 in steps of .05 and is the same for all distributions.

static bool arraysInitialized = false

Detailed Description

Definition at line 18 of file QMCDansWalkerInitialization.h.

Constructor & Destructor Documentation

QMCDansWalkerInitialization::~QMCDansWalkerInitialization ( )

Definition at line 18 of file QMCDansWalkerInitialization.cpp.

References arraysInitialized, Array2D< T >::deallocate(), Array1D< T >::deallocate(), phiSplines, phiSplinesMade, radialSplines, radialSplinesMade, thetaSplines, thetaSplinesMade, and x_array.

QMCDansWalkerInitialization::QMCDansWalkerInitialization ( QMCInput * input )

Creates an instance of the class and initializes it.

Parameters:

input

input data for the calculation.

Definition at line 8 of file QMCDansWalkerInitialization.cpp.

References arraysInitialized, initializeArrays(), and Input.

Member Function Documentation

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

Generates an initial configuration of the electrons.

Returns:: 2D array with initial electron positions.

Implements QMCInitializeWalker.

Definition at line 62 of file QMCDansWalkerInitialization.cpp.

References Array2D< T >::allocate(), assign_electrons_to_nuclei(), QMCMolecule::Atom_Positions, dist_center(), QMCInput::flags, QMCWavefunction::getNumberElectrons(), Input, QMCInput::Molecule, QMCFlags::Natoms, QMCInput::WF, and QMCMolecule::Z.

void QMCDansWalkerInitialization::initializeArrays ( ) [static, private]

Definition at line 44 of file QMCDansWalkerInitialization.cpp.

References Array2D< T >::allocate(), Array1D< T >::allocate(), phiSplines, phiSplinesMade, radialSplines, radialSplinesMade, thetaSplines, thetaSplinesMade, and x_array.

Referenced by QMCDansWalkerInitialization().

Array2D< double > QMCDansWalkerInitialization::dist_energy_level	(	int	Z,
		int	n,
		int	nalpha,
		int	nbeta
	)			`[private]`

Distributes electrons in an energy level and gives them a random rotation.

Parameters:

	Z	atomic charge of the nucleus.
	n	energy level.
	nalpha	number of alpha electrons.
	nbeta	number of beta electrons.

Returns:: cartesian coordinates of the electrons in the energy level.

Definition at line 632 of file QMCDansWalkerInitialization.cpp.

References generatePhiCoordinate(), generateRadialDistances(), generateThetaCoordinate(), PI, ran, Array1D< T >::rotate(), Random::sindev(), and Random::unidev().

Referenced by dist_center().

Array2D< int > QMCDansWalkerInitialization::assign_electrons_to_nuclei ( ) [private]

From the wavefunction, decides how many alpha and beta electrons are on each nucleus.

Returns:: 2D array with alpha and beta occupation of each nucleus.

Definition at line 458 of file QMCDansWalkerInitialization.cpp.

References QMCWavefunction::AlphaOccupation, QMCWavefunction::BetaOccupation, QMCInput::BF, QMCWavefunction::CI_coeffs, QMCInput::flags, QMCBasisFunction::getNumberBasisFunctions(), QMCWavefunction::getNumberBasisFunctions(), QMCWavefunction::getNumberDeterminants(), QMCWavefunction::getNumberOrbitals(), QMCWavefunction::getUnusedIndicator(), Input, QMCFlags::Natoms, QMCWavefunction::OrbitalCoeffs, ran, Random::unidev(), and QMCInput::WF.

Referenced by initializeWalkerPosition().

Array2D< double > QMCDansWalkerInitialization::dist_center	(	int	atomic_charge,
		int	n_e,
		int	n_a,
		int	n_b
	)			`[private]`

Distributes electrons around a nucleus.

Parameters:

atomic_charge

atomic charge of the nucleus. total number of electrons. number of alpha electrons. number of beta electrons.

Returns:: cartesian coordinates of the electrons around this nucleus.

Definition at line 566 of file QMCDansWalkerInitialization.cpp.

References dist_energy_level().

Referenced by initializeWalkerPosition().

double QMCDansWalkerInitialization::generatePhiCoordinate ( int index ) [private]

Generates a phi coordinate with respect to the distribution indicated by the index.

If no spline has been made yet for that distribution, it is made.

Parameters:

index

of the distribution.

Returns:: phi coordinate.

Definition at line 734 of file QMCDansWalkerInitialization.cpp.

References AngleDistributions::getPhiArray(), phiSplines, phiSplinesMade, PI, ran, Random::unidev(), and x_array.

Referenced by dist_energy_level().

double QMCDansWalkerInitialization::generateThetaCoordinate ( int index ) [private]

Generates a theta coordinate with respect to the distribution indicated by the index.

If no spline has been made for that distribution, it is made.

Parameters:

index

of the distribution.

Returns:: theta coordinate.

Definition at line 808 of file QMCDansWalkerInitialization.cpp.

References AngleDistributions::getThetaArray(), ran, Random::sindev(), thetaSplines, thetaSplinesMade, Random::unidev(), and x_array.

Referenced by dist_energy_level().

Array1D< double > QMCDansWalkerInitialization::generateRadialDistances	(	int	Z,
		int	n,
		int	nelecs
	)			`[private]`

Generates radial coordinates for each electron with respect to the distribution for the indicated atomic charge and energy level.

Parameters:

	Z	atomic charge.
	n	energy level.
	nelecs	number of electrons.

Returns:: array of radial coordinates.

Definition at line 902 of file QMCDansWalkerInitialization.cpp.

References RadialDistributions::getRadialArray(), radialSplines, radialSplinesMade, ran, Random::unidev(), and x_array.

Referenced by dist_energy_level().

Member Data Documentation

QMCInput* QMCDansWalkerInitialization::Input [private]

Definition at line 38 of file QMCDansWalkerInitialization.h.

Referenced by assign_electrons_to_nuclei(), initializeWalkerPosition(), and QMCDansWalkerInitialization().

Array1D< CubicSpline > QMCDansWalkerInitialization::phiSplines [static, private]

The array of cubic splines made for the phi distributions made from the data in the AngleDistributions class.

Definition at line 44 of file QMCDansWalkerInitialization.h.

Referenced by generatePhiCoordinate(), initializeArrays(), and ~QMCDansWalkerInitialization().

Array1D< int > QMCDansWalkerInitialization::phiSplinesMade [static, private]

The phiSplinesMade array indicates if a spline has been made for a distribution.

The element equals 0 if no spline has been made, and 1 if a spline has been made.

Definition at line 51 of file QMCDansWalkerInitialization.h.

Referenced by generatePhiCoordinate(), initializeArrays(), and ~QMCDansWalkerInitialization().

Array1D< CubicSpline > QMCDansWalkerInitialization::thetaSplines [static, private]

The array of cubic splines made for the theta distributions made from the data in the AngleDistributions class.

Definition at line 57 of file QMCDansWalkerInitialization.h.

Referenced by generateThetaCoordinate(), initializeArrays(), and ~QMCDansWalkerInitialization().

Array1D< int > QMCDansWalkerInitialization::thetaSplinesMade [static, private]

The thetaSplinesMade array indicates if a spline has been made for a distribution.

The element equals 0 if no spline has been made, and 1 if a spline has been made.

Definition at line 64 of file QMCDansWalkerInitialization.h.

Referenced by generateThetaCoordinate(), initializeArrays(), and ~QMCDansWalkerInitialization().

Array2D< CubicSpline > QMCDansWalkerInitialization::radialSplines [static, private]

The array of cubic splines made for the radial distributions made from the data in the RadialDistributions class.

Definition at line 70 of file QMCDansWalkerInitialization.h.

Referenced by generateRadialDistances(), initializeArrays(), and ~QMCDansWalkerInitialization().

Array2D< int > QMCDansWalkerInitialization::radialSplinesMade [static, private]

The radialSplinesMade array indicates if a spline has been made for a distribution.

The element equals 0 if no spline has been made, and 1 if a spline has been made.

Definition at line 77 of file QMCDansWalkerInitialization.h.

Referenced by generateRadialDistances(), initializeArrays(), and ~QMCDansWalkerInitialization().

Array1D< double > QMCDansWalkerInitialization::x_array [static, private]

The x_array goes from 0 to 1 in steps of .05 and is the same for all distributions.

Definition at line 83 of file QMCDansWalkerInitialization.h.

Referenced by generatePhiCoordinate(), generateRadialDistances(), generateThetaCoordinate(), initializeArrays(), and ~QMCDansWalkerInitialization().

bool QMCDansWalkerInitialization::arraysInitialized = false [static, private]

Definition at line 87 of file QMCDansWalkerInitialization.h.

Referenced by QMCDansWalkerInitialization(), and ~QMCDansWalkerInitialization().

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


Public Member Functions
	~QMCDansWalkerInitialization ()
	QMCDansWalkerInitialization (QMCInput *input)
	Creates an instance of the class and initializes it.
Array2D< double >	initializeWalkerPosition ()
	Generates an initial configuration of the electrons.
Private Member Functions
Array2D< double >	dist_energy_level (int Z, int n, int nalpha, int nbeta)
	Distributes electrons in an energy level and gives them a random rotation.
Array2D< int >	assign_electrons_to_nuclei ()
	From the wavefunction, decides how many alpha and beta electrons are on each nucleus.
Array2D< double >	dist_center (int atomic_charge, int n_e, int n_a, int n_b)
	Distributes electrons around a nucleus.
double	generatePhiCoordinate (int index)
	Generates a phi coordinate with respect to the distribution indicated by the index.
double	generateThetaCoordinate (int index)
	Generates a theta coordinate with respect to the distribution indicated by the index.
Array1D< double >	generateRadialDistances (int Z, int n, int nelecs)
	Generates radial coordinates for each electron with respect to the distribution for the indicated atomic charge and energy level.
Static Private Member Functions
static void	initializeArrays ()
Private Attributes
QMCInput *	Input
Static Private Attributes
static Array1D< CubicSpline >	phiSplines
	The array of cubic splines made for the phi distributions made from the data in the AngleDistributions class.
static Array1D< int >	phiSplinesMade
	The phiSplinesMade array indicates if a spline has been made for a distribution.
static Array1D< CubicSpline >	thetaSplines
	The array of cubic splines made for the theta distributions made from the data in the AngleDistributions class.
static Array1D< int >	thetaSplinesMade
	The thetaSplinesMade array indicates if a spline has been made for a distribution.
static Array2D< CubicSpline >	radialSplines
	The array of cubic splines made for the radial distributions made from the data in the RadialDistributions class.
static Array2D< int >	radialSplinesMade
	The radialSplinesMade array indicates if a spline has been made for a distribution.
static Array1D< double >	x_array
	The x_array goes from 0 to 1 in steps of .05 and is the same for all distributions.
static bool	arraysInitialized = false