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

   Additional Inherited Members

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.

Member Function Documentation

   void sc::PBEXFunctional::save_data_state (StateOut &) [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 sc::DenFunctional.

Author

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