Enter your search terms GNU-Darwin Web Submit search form

sc::PW91CFunctional Class Reference The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional. More... #include <functional.h> Inheritance diagram for sc::PW91CFunctional: [legend]Collaboration diagram for sc::PW91CFunctional: [legend]List of all members. Public Methods   PW91CFunctional ()   PW91CFunctional (const Ref< KeyVal > &)   PW91CFunctional (StateIn &)   ~PW91CFunctional () 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  limit_df_drhoa (double rhoa, double gamma, double ec, double decdrhoa) Protected Attributes Ref< LSDACFunctional >  local_ double  a double  b double  c double  d double  alpha double  c_c0 double  c_x double  nu Detailed Description The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional. J. P. Perdew, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids held in Gaussig (Germany), March 11-15, 1991, P. Ziesche and H. Eschrig, eds., pp. 11-20. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, and D. J. Singh, Phys. Rev. B, 46, 6671, 1992. Member Function Documentation void sc::PW91CFunctional::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