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Man Pages


Manual Reference Pages  -  SC_VWNLCFUNCTIONAL (3)

NAME

sc::VWNLCFunctional - An abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are derived.

CONTENTS

Synopsis

SYNOPSIS

#include <functional.h>

Inherits sc::LSDACFunctional.

Inherited by sc::VWN1LCFunctional, sc::VWN2LCFunctional, sc::VWN3LCFunctional, sc::VWN4LCFunctional, and sc::VWN5LCFunctional.

    Public Member Functions

    VWNLCFunctional (const Ref< KeyVal > &)    
VWNLCFunctional (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.     virtual void point_lc (const PointInputData &, PointOutputData &, double &, double &, double &)

    Protected Member Functions

    void init_constants ()    
double F (double x, double A, double x0, double b, double c)    
double dFdr_s (double x, double A, double x0, double b, double c)

    Protected Attributes

    double Ap_    
double Af_    
double A_alpha_    
double x0p_mc_    
double bp_mc_    
double cp_mc_    
double x0f_mc_    
double bf_mc_    
double cf_mc_    
double x0p_rpa_    
double bp_rpa_    
double cp_rpa_    
double x0f_rpa_    
double bf_rpa_    
double cf_rpa_    
double x0_alpha_mc_    
double b_alpha_mc_    
double c_alpha_mc_    
double x0_alpha_rpa_    
double b_alpha_rpa_    
double c_alpha_rpa_

    Additional Inherited Members

Detailed Description

An abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are derived.

S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, pp. 1200-1211, 1980.

Member Function Documentation

void sc::VWNLCFunctional::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::LSDACFunctional.

Reimplemented in sc::VWN5LCFunctional, sc::VWN4LCFunctional, sc::VWN3LCFunctional, sc::VWN2LCFunctional, and sc::VWN1LCFunctional.

Author

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

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