QMCSurfer Class Reference

This set of functions will "surf" a wavefunction. More...

#include <QMCSurfer.h>

List of all members.

Public Member Functions

QMCSurfer ()

~QMCSurfer ()

int mainMenu (QMCFunctions *QMF, int iteration, Array2D< double > newR)

void interparticleDistanceMatrix ()

void equipotentialSurface ()

void scanEnergies (int, int, int, int, double, double, double)

void surfaceExplorer ()

Private Attributes

QMCFunctions * QMF

Array2D< double > R

QMCWalkerData walkerData

Detailed Description

This set of functions will "surf" a wavefunction.

At the moment, I can't be bothered to document this more carefully. Basically, you have a set of positions including the locations of the nuclei, and the locations of the electrons. You can start or stop at any of those positions, or go in a circle around one of the positions.

When asked to input a value, the bracketed value is the one that will accepted as default if you only hit return.

It will print out some energy terms, psi. Using GCC/Linux, the output is color coded; it will change when you cross a node.

Just use a regular input file, except add a "use_surfer" flag. Obviously, you want to run this in interactive mode, only one processor, etc.

Definition at line 38 of file QMCSurfer.h.

Constructor & Destructor Documentation

QMCSurfer::QMCSurfer ( )

Definition at line 9 of file QMCSurfer.cpp.

References QMCWalkerData::initialize(), QMF, and walkerData.

QMCSurfer::~QMCSurfer ( )

Definition at line 15 of file QMCSurfer.cpp.

References Array2D< T >::deallocate(), QMF, and R.

Member Function Documentation

int QMCSurfer::mainMenu	(	QMCFunctions *	QMF,
		int	iteration,
		Array2D< double >	newR
	)

Definition at line 21 of file QMCSurfer.cpp.

References QMCFlags::detailed_energies, QMCFlags::equilibration_steps, QMCFunctions::evaluate(), QMCInput::flags, globalInput, interparticleDistanceMatrix(), QMF, R, QMCFlags::replace_electron_nucleus_cusps, surfaceExplorer(), QMCWalkerData::updateDistances(), QMCFlags::use_jastrow, walkerData, and QMCWalkerData::whichE.

Referenced by QMCWalker::processPropagation().

void QMCSurfer::interparticleDistanceMatrix ( )

Definition at line 142 of file QMCSurfer.cpp.

References QMCMolecule::Atom_Labels, QMCMolecule::Atom_Positions, Array2D< T >::dim1(), QMCMolecule::getNumberAtoms(), QMCWavefunction::getNumberElectrons(), globalInput, QMCInput::Molecule, R, and QMCInput::WF.

Referenced by mainMenu().

void QMCSurfer::equipotentialSurface ( )

Definition at line 217 of file QMCSurfer.cpp.

References QMCMolecule::Atom_Positions, Array2D< T >::dim1(), QMCMolecule::getNumberAtoms(), globalInput, QMCInput::Molecule, R, and QMCMolecule::Z.

void QMCSurfer::scanEnergies	(	int	moveE,
		int	nucStart,
		int	nucStop,
		int	numSteps,
		double	startFrac,
		double	stopFrac,
		double	perturb
	)

void QMCSurfer::surfaceExplorer ( )

Definition at line 592 of file QMCSurfer.cpp.

References QMCMolecule::getNumberAtoms(), QMCWavefunction::getNumberElectrons(), globalInput, QMCInput::Molecule, scanEnergies(), QMCInput::WF, and QMCMolecule::Z.

Referenced by mainMenu().

Member Data Documentation

QMCFunctions* QMCSurfer::QMF [private]

Definition at line 41 of file QMCSurfer.h.

Referenced by mainMenu(), QMCSurfer(), scanEnergies(), and ~QMCSurfer().

Array2D<double> QMCSurfer::R [private]

Definition at line 42 of file QMCSurfer.h.

Referenced by equipotentialSurface(), interparticleDistanceMatrix(), mainMenu(), scanEnergies(), and ~QMCSurfer().

QMCWalkerData QMCSurfer::walkerData [private]

Definition at line 43 of file QMCSurfer.h.

Referenced by mainMenu(), QMCSurfer(), and scanEnergies().

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


Public Member Functions
	QMCSurfer ()
	~QMCSurfer ()
int	mainMenu (QMCFunctions *QMF, int iteration, Array2D< double > newR)
void	interparticleDistanceMatrix ()
void	equipotentialSurface ()
void	scanEnergies (int, int, int, int, double, double, double)
void	surfaceExplorer ()
Private Attributes
QMCFunctions *	QMF
Array2D< double >	R
QMCWalkerData	walkerData