sc_VWN1LCFunctional man page

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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Info

Fri May 6 2016 Version 2.3.1 MPQC