DragonFly On-Line Manual Pages

sc::PBEXFunctional(3)                MPQC                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

   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
       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                   Fri Feb 19 2016          sc::PBEXFunctional(3)