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sc::PBEXFunctional Class Reference Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional. More... #include <functional.h> Inheritance diagram for sc::PBEXFunctional: [legend]Collaboration diagram for sc::PBEXFunctional: [legend]List of all members. Public Methods   PBEXFunctional ()   PBEXFunctional (const Ref< KeyVal > &)   PBEXFunctional (StateIn &)   ~PBEXFunctional () 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. More... int  need_density_gradient () void  point (const PointInputData &, PointOutputData &) Protected Methods 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 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. The documentation for this class was generated from the following file: functional.h