QMCJastrowElectronNuclear Class Reference

This class calculates the value of the electron-nuclear part of the Jastrow function and its first two derivatives. More...

#include <QMCJastrowElectronNuclear.h>

List of all members.

Public Member Functions

 QMCJastrowElectronNuclear ()
 ~QMCJastrowElectronNuclear ()
void initialize (QMCInput *input)
 Initializes the class with the data controlling the calculation.
void evaluate (QMCJastrowParameters &JP, QMCWalkerData *wData, Array2D< double > &X)
 Evaluates the electron-nuclear Jastrow function and its derivatives at X using a given set of QMCJastrowParameters.
double jastrowOnGrid (QMCJastrowParameters &JP, int Electron, Array2D< double > &R, Array2D< double > &grid, Array1D< double > &integrand)
double get_p_a_ln (int ai)
 Partial derivative of the natural log of this function with respect to parameter ai.
Array2D< double > * get_p2_xa_ln (int ai)
 Second partial derivative of the natural log of this function with respect to parameters x and ai.
double get_p3_xxa_ln (int ai)
 Third partial derivative of the natural log of this function with respect to parameters x, x, and ai.

Protected Attributes

Array1D< double > p_a
Array1D< Array2D< double > > p2_xa
Array1D< double > p3_xxa


Detailed Description

This class calculates the value of the electron-nuclear part of the Jastrow function and its first two derivatives.

The wavefunction is assumed to be of the form

\[ \Psi_{QMC} = \Psi_{Trial}J \]

where $\Psi_{Trial}$ is a wavefunction calculated using a standard QM method and

\[ J=exp(\sum{u_{i,j}(r_{i,j})}) \]

is a Jastrow type correlation function. $u_{ij}(r_{ij})$ are QMCCorrelationFunction describing the interactions of particles $i$ and $j$. The sum can be broken up into electron-electron and electron-nuclear components.

Definition at line 45 of file QMCJastrowElectronNuclear.h.


Constructor & Destructor Documentation

QMCJastrowElectronNuclear::QMCJastrowElectronNuclear (  ) 

Definition at line 16 of file QMCJastrowElectronNuclear.cpp.

QMCJastrowElectronNuclear::~QMCJastrowElectronNuclear (  ) 


Member Function Documentation

void QMCJastrowElectronNuclear::initialize ( QMCInput input  ) 

Initializes the class with the data controlling the calculation.

Parameters:
input input data for the calculation

Definition at line 28 of file QMCJastrowElectronNuclear.cpp.

References Array1D< T >::allocate(), Array1D< T >::dim1(), QMCWavefunction::getNumberElectrons(), QMCJastrowParameters::getNumberNEParameters(), globalInput, QMCInput::JP, p2_xa, p3_xxa, p_a, and QMCInput::WF.

Referenced by QMCJastrow::initialize().

void QMCJastrowElectronNuclear::evaluate ( QMCJastrowParameters JP,
QMCWalkerData wData,
Array2D< double > &  X 
)

double QMCJastrowElectronNuclear::jastrowOnGrid ( QMCJastrowParameters JP,
int  Electron,
Array2D< double > &  R,
Array2D< double > &  grid,
Array1D< double > &  integrand 
)

double QMCJastrowElectronNuclear::get_p_a_ln ( int  ai  ) 

Partial derivative of the natural log of this function with respect to parameter ai.

Definition at line 49 of file QMCJastrowElectronNuclear.cpp.

References p_a.

Referenced by QMCJastrow::evaluate().

Array2D< double > * QMCJastrowElectronNuclear::get_p2_xa_ln ( int  ai  ) 

Second partial derivative of the natural log of this function with respect to parameters x and ai.

Definition at line 44 of file QMCJastrowElectronNuclear.cpp.

References p2_xa.

Referenced by QMCJastrow::evaluate().

double QMCJastrowElectronNuclear::get_p3_xxa_ln ( int  ai  ) 

Third partial derivative of the natural log of this function with respect to parameters x, x, and ai.

Definition at line 39 of file QMCJastrowElectronNuclear.cpp.

References p3_xxa.

Referenced by QMCJastrow::evaluate().


Member Data Documentation


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

Generated on Sat Jul 5 16:14:04 2008 for QMcBeaver by  doxygen 1.5.6