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PBECFunctional Class Reference

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

#include <functional.h>

Inheritance diagram for PBECFunctional

[legend]Collaboration diagram for PBECFunctional:

[legend]List of all members.

Public Methods
	PBECFunctional ()
	PBECFunctional (const Ref< KeyVal > &)
	PBECFunctional (StateIn &)
	~PBECFunctional ()
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 &)
void	set_spin_polarized (int)
Protected Methods
void	init_constants ()
double	rho_deriv (double rho_a, double rho_b, double mdr, double ec_local, double ec_local_dra)
double	gab_deriv (double rho, double phi, double mdr, double ec_local)
Protected Attributes
Ref<LSDACFunctional>	local_
double	gamma
double	beta

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Detailed Description

Implements the Perdew-Burke-Ernzerhof (PBE) correlation 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.

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Member Function Documentation

void PBECFunctional::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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