sc::IntegrationWeight Class Reference

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

#include <integrator.h>

Inheritance diagram for sc::IntegrationWeight:

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< 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