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_
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
- Generated automatically by Doxygen for MPQC from the source code.