sc::IntegrationWeight Class Reference

An abstract base class for computing grid weights. More...

#include <integrator.h>

Inheritance diagram for sc::IntegrationWeight:

sc::SavableState sc::DescribedClass sc::RefCount sc::Identity sc::BeckeIntegrationWeight List of all members.

Public Member Functions

 IntegrationWeight (const Ref< KeyVal > &)
 IntegrationWeight (StateIn &)
void save_data_state (StateOut &)
 Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
void test (int icenter, SCVector3 &point)
void test ()
virtual void init (const Ref< Molecule > &, double tolerance)
 Initialize the integration weight object.
virtual void done ()
 Called when finished with the integration weight object.
virtual double w (int center, SCVector3 &point, double *grad_w=0)=0
 Computes the weight for a given center at a given point in space.

Protected Member Functions

void fd_w (int icenter, SCVector3 &point, double *fd_grad_w)

Protected Attributes

Ref< Moleculemol_
double tol_

Detailed Description

An abstract base class for computing grid weights.


Member Function Documentation

void sc::IntegrationWeight::save_data_state ( StateOut  )  [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::SavableState.

Reimplemented in sc::BeckeIntegrationWeight.

virtual double sc::IntegrationWeight::w ( int  center,
SCVector3 &  point,
double *  grad_w = 0 
) [pure virtual]

Computes the weight for a given center at a given point in space.

Derivatives of the weigth with respect to nuclear coordinates are optionally returned in grad_w. This must be called after init, but before done. It must also be thread-safe.

Implemented in sc::BeckeIntegrationWeight.


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:51 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.