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