QMCMikesJackedWalkerInitialization Class Reference

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

#include <QMCMikesJackedWalkerInitialization.h>

Inheritance diagram for QMCMikesJackedWalkerInitialization:

List of all members.

Public Member Functions

QMCMikesJackedWalkerInitialization (QMCInput *input)

Create an instance of the clas and initializes it.

Array2D< double > initializeWalkerPosition ()

Generates a new walker.

Private Member Functions

Array2D< double > electrons_and_radii ()

double covalent_radi (int ZZ)

Private Attributes

QMCInput * Input

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 a gaussian around the atom. This is by far a method which needs a serious overhaul. This was a quick fix to initializing the walkers and the ideas are borrowed from CASINO. This method of initializing is probably very inefficient. This goes without mentioning how ugly the code is. This is a great place for further future work. A huge dent will likely be made on the "Initialization Catastrophe" problem here.

Definition at line 35 of file QMCMikesJackedWalkerInitialization.h.

Constructor & Destructor Documentation

QMCMikesJackedWalkerInitialization::QMCMikesJackedWalkerInitialization ( QMCInput * input )

Create an instance of the clas and initializes it.

Parameters:

input

input data for the calculation

Definition at line 19 of file QMCMikesJackedWalkerInitialization.cpp.

References Input.

Member Function Documentation

Array2D< double > QMCMikesJackedWalkerInitialization::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 QMCMikesJackedWalkerInitialization.cpp.

References QMCMolecule::Atom_Positions, electrons_and_radii(), QMCInput::flags, Random::gasdev(), QMCWavefunction::getNumberElectrons(), Input, QMCInput::Molecule, QMCFlags::Natoms, PI, ran, and QMCInput::WF.

Array2D< double > QMCMikesJackedWalkerInitialization::electrons_and_radii ( ) [private]

double QMCMikesJackedWalkerInitialization::covalent_radi ( int ZZ ) [private]

Definition at line 362 of file QMCMikesJackedWalkerInitialization.cpp.

References a0.

Referenced by electrons_and_radii().

Member Data Documentation

QMCInput* QMCMikesJackedWalkerInitialization::Input [private]

Definition at line 49 of file QMCMikesJackedWalkerInitialization.h.

Referenced by electrons_and_radii(), initializeWalkerPosition(), and QMCMikesJackedWalkerInitialization().

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


Public Member Functions
	QMCMikesJackedWalkerInitialization (QMCInput *input)
	Create an instance of the clas and initializes it.
Array2D< double >	initializeWalkerPosition ()
	Generates a new walker.
Private Member Functions
Array2D< double >	electrons_and_radii ()
double	covalent_radi (int ZZ)
Private Attributes
QMCInput *	Input