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

Author

       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                                    Sun Oct 4 2020                            sc::PBECFunctional(3)

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

voidsc::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.

Name

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

Synopsis

       #include <functional.h>

       Inherits sc::DenFunctional.

   PublicMemberFunctionsPBECFunctional (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)

   ProtectedMemberFunctions
       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)

   ProtectedAttributesRef< LSDACFunctional > local_
       double gamma
       double betaAdditionalInheritedMembers

See Also