sc::VWN1LCFunctional(3) MPQC sc::VWN1LCFunctional(3)NAME
sc::VWN1LCFunctional - The VWN1LCFunctional computes energies and
densities using the VWN1 local correlation term (from Vosko, Wilk, and
Nusair).
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
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Version 2.3.1 Fri Feb 19 2016 sc::VWN1LCFunctional(3)
