| 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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| Sun Oct 4 2020 | Version 2.3.1 |