Google

Main Page   Class Hierarchy   Compound List   File List   Compound Members   Related Pages  

sc::BeckeIntegrationWeight Class Reference

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

#include <integrator.h>

Inheritance diagram for sc::BeckeIntegrationWeight:

Inheritance graph
[legend]
Collaboration diagram for sc::BeckeIntegrationWeight:

Collaboration graph
[legend]
List of all members.

Public Methods

 BeckeIntegrationWeight ()
 BeckeIntegrationWeight (const Ref< KeyVal > &)
 BeckeIntegrationWeight (StateIn &)
 ~BeckeIntegrationWeight ()
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. More...

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. More...


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 Fri Jan 10 08:14:19 2003 for MPQC 2.1.3 using the documentation package Doxygen 1.2.14.