sc::VWN1LCFunctional - The VWN1LCFunctional computes energies and densities using the VWN1 local
Contents
Constructor & Destructor Documentation
sc::VWN1LCFunctional::VWN1LCFunctional(constRef<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.
Detailed Description
The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko,
Wilk, and Nusair).
Member Function Documentation
voidsc::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.
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.
PublicMemberFunctionsVWN1LCFunctional ()
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 &)
ProtectedAttributes
double x0p_
double bp_
double cp_
double x0f_
double bf_
double cf_AdditionalInheritedMembers