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Man Pages


Manual Reference Pages  -  SC_PW91XFUNCTIONAL (3)

NAME

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

CONTENTS

Synopsis

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.

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Version 2.3.1 SC::PW91XFUNCTIONAL (3) Sun Apr 3 2016

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