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IntegrationWeight Class Reference

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

#include <integrator.h>

Inheritance diagram for IntegrationWeight

[legend]Collaboration diagram for 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 IntegrationWeight::save_data_state ( StateOut & s ) [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 SavableState. Reimplemented in BeckeIntegrationWeight.

double 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. Reimplemented in BeckeIntegrationWeight.

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

• integrator.h

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