sc::VWN1LCFunctional Class Reference

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

#include <functional.h>

Inheritance diagram for sc::VWN1LCFunctional:

sc::VWNLCFunctional sc::LSDACFunctional sc::DenFunctional sc::SavableState sc::DescribedClass sc::RefCount sc::Identity List of all members.

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_

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.


The documentation for this class was generated from the following file:
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