sc::pbexfunctional(3)

NAME

sc::PBEXFunctional - Implements the Perdew-Burke-Ernzerhof

(PBE)
exchange functional.

SYNOPSIS

#include <functional.h>
Inherits sc::DenFunctional.
Public Member Functions
PBEXFunctional (const Ref< KeyVal > &)
PBEXFunctional (StateIn &)
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.
int need_density_gradient ()
void point (const PointInputData &, PointOutputData &)
Protected Member Functions
void spin_contrib (const PointInputData::SpinData &,  double &mpw,
    double &dmpw_dr, double &dmpw_dg)
void init_constants ()
Protected Attributes
double mu
double kappa

Detailed Description

Implements the Perdew-Burke-Ernzerhof (PBE) exchange func

tional.

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 modi

fication 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.

Member Function Documentation

void sc::PBEXFunctional::save_data_state (StateOut &)

[virtual]

Save the base classes (with save_data_state) and the mem

bers 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 sc::DenFunctional.

Author

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source code.

Version 2.3.1 15 Mar 2008

sc::PBEXFunctional(3)