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PW91XFunctional Class Reference

The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional. More...

#include <functional.h>

Inheritance diagram for PW91XFunctional

[legend]Collaboration diagram for PW91XFunctional:

[legend]List of all members.

Public Methods
	PW91XFunctional ()
	PW91XFunctional (const Ref< KeyVal > &)
	PW91XFunctional (StateIn &)
	~PW91XFunctional ()
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...
int	need_density_gradient ()
void	point (const PointInputData &, PointOutputData &)
Protected Methods
void	spin_contrib (const PointInputData::SpinData &, double &mpw, double &dmpw_dr, double &dmpw_dg)
void	init_constants ()
Protected Attributes
double	a
double	b
double	c
double	d
double	a_x

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Detailed Description

The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional.

J. P. Perdew, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids held in Gaussig (Germany), March 11-15, 1991, P. Ziesche and H. Eschrig, eds., pp. 11-20.

J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, and D. J. Singh, Phys. Rev. B, 46, 6671, 1992.

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Member Function Documentation

void PW91XFunctional::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 DenFunctional.

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

• functional.h

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