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PBEXFunctional Class Reference

Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional. More...

#include <functional.h>

Inheritance diagram for PBEXFunctional

[legend]Collaboration diagram for PBEXFunctional:

[legend]List of all members.

Public Methods
	PBEXFunctional ()
	PBEXFunctional (const Ref< KeyVal > &)
	PBEXFunctional (StateIn &)
	~PBEXFunctional ()
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	mu
double	kappa

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Detailed Description

Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional.

John P. Perdew, Kieron Burke, and Yue Wang, Phys. Rev. B, 54(23), pp. 16533-16539, 1996.

John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys. Rev. Lett., 77(18), pp. 3865-3868 1996.

See also the comment and reply discussing the revPBE modification which adjusts the value of kappa:

Yingkai Zhang and Weitao Yang, Phys. Rev. Lett., 80(4), pp. 890, 1998.

John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys. Rev. Lett., 80(4), pp. 891, 1998.

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Member Function Documentation

void PBEXFunctional::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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