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sc::IntegrationWeight Class Reference

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

#include <integrator.h>

Inheritance diagram for sc::IntegrationWeight:

[legend]Collaboration diagram for sc::IntegrationWeight:

[legend]List of all members.

Public Methods
	IntegrationWeight ()
	IntegrationWeight (const Ref< KeyVal > &)
	IntegrationWeight (StateIn &)
	~IntegrationWeight ()
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	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. More...
Protected Methods
void	fd_w (int icenter, SCVector3 &point, double *fd_grad_w)
Protected Attributes
Ref< Molecule >	mol_
double	tol_

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Detailed Description

An abstract base class for computing grid weights.

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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.

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

• integrator.h

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