sc::BeckeIntegrationWeight Class Reference

Implements Becke's integration weight scheme. More...

#include <integrator.h>

Inheritance diagram for sc::BeckeIntegrationWeight:

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

Public Member Functions

 BeckeIntegrationWeight (const Ref< KeyVal > &)
 BeckeIntegrationWeight (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 init (const Ref< Molecule > &, double tolerance)
 Initialize the integration weight object.
void done ()
 Called when finished with the integration weight object.
double w (int center, SCVector3 &point, double *grad_w=0)
 Computes the weight for a given center at a given point in space.

Detailed Description

Implements Becke's integration weight scheme.


Member Function Documentation

void sc::BeckeIntegrationWeight::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::IntegrationWeight.

double sc::BeckeIntegrationWeight::w ( int  center,
SCVector3 &  point,
double *  grad_w = 0 
) [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.

Implements sc::IntegrationWeight.


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.