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Man Pages


Manual Reference Pages  -  SC_VWN1LCFUNCTIONAL (3)

NAME

sc::VWN1LCFunctional - The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair).

CONTENTS

Synopsis

SYNOPSIS

#include <functional.h>

Inherits sc::VWNLCFunctional.

    Public Member Functions

    VWN1LCFunctional ()
Construct a VWN1 functional using Monte-Carlo parameters.     VWN1LCFunctional (int use_rpa)
Construct a VWN1 functional using the RPA parameters.     VWN1LCFunctional (const Ref< KeyVal > &)
Construct a VWN1 functional using the Monte-Carlo parameters by default.     VWN1LCFunctional (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.     void point_lc (const PointInputData &, PointOutputData &, double &, double &, double &)

    Protected Attributes

    double x0p_    
double bp_    
double cp_    
double x0f_    
double bf_    
double cf_

    Additional Inherited Members

Detailed Description

The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair).

Constructor & Destructor Documentation

sc::VWN1LCFunctional::VWN1LCFunctional (const Ref< KeyVal > &)

Construct a VWN1 functional using the Monte-Carlo parameters by default. If rpa is set to true, then load the RPA paramenters. Furthermore, each value can be overridden by assigning to x0p, bp, cp, x0f, bf, and/or cf.

Member Function Documentation

void sc::VWN1LCFunctional::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::VWNLCFunctional.

Author

Generated automatically by Doxygen for MPQC from the source code.

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Version 2.3.1 SC::VWN1LCFUNCTIONAL (3) Sun Apr 3 2016

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