NAME

       sc::PW91XFunctional - The Perdew-Wang 1991 exchange functional computes energies and densities using the
       designated local correlation functional.

SYNOPSIS

       #include <functional.h>

       Inherits sc::DenFunctional.

   Public Member Functions
       PW91XFunctional (const Ref< KeyVal > &)
       PW91XFunctional (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 &)

   Protected Member Functions
       void spin_contrib (const PointInputData::SpinData &, double &mpw, double &dmpw_dr, double &dmpw_dg)
       void init_constants ()

   Protected Attributes
       double a
       double b
       double c
       double d
       double a_x

   Additional Inherited Members

Detailed Description

       The Perdew-Wang 1991 exchange 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::PW91XFunctional::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

       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                                    Sun Oct 4 2020                           sc::PW91XFunctional(3)