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BeckeIntegrationWeight Class Reference

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

#include <integrator.h>

Inheritance diagram for BeckeIntegrationWeight

[legend]Collaboration diagram for BeckeIntegrationWeight:

[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...

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Detailed Description

Implements Becke's integration weight scheme.

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Member Function Documentation

void BeckeIntegrationWeight::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 IntegrationWeight.

double 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. Reimplemented from IntegrationWeight.

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

• integrator.h

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