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

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 

void QMCSurfer::interparticleDistanceMatrix (  ) 

void QMCSurfer::equipotentialSurface (  ) 

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

void QMCSurfer::surfaceExplorer (  ) 

Member Data Documentation

Definition at line 41 of file QMCSurfer.h.

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

Array2D<double> QMCSurfer::R [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:

Generated on Sat Jul 5 16:14:06 2008 for QMcBeaver by  doxygen 1.5.6