NAME

       sc::PBECFunctional - Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional.

SYNOPSIS

       #include <functional.h>

       Inherits sc::DenFunctional.

   Public Member Functions
       PBECFunctional (const Ref< KeyVal > &)
       PBECFunctional (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 &)
       void set_spin_polarized (int)

   Protected Member Functions
       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

   Additional Inherited Members

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.

Member Function Documentation

   void sc::PBECFunctional::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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