sc::pz81lcfunctional(3)
NAME
sc::PZ81LCFunctional - Implements the PZ81 local (LSDA) correlation
functional.
SYNOPSIS
#include <functional.h> Inherits sc::LSDACFunctional. Public Member Functions PZ81LCFunctional (const Ref< KeyVal > &) PZ81LCFunctional (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 Member Functions double Fec_rsgt1 (double rs, double beta_1, double beta_2, double gamma) double dFec_rsgt1_drho (double rs, double beta_1, double beta_2, double gamma, double &dec_drs) double Fec_rslt1 (double rs, double A, double B, double C, double D) double dFec_rslt1_drho (double rs, double A, double B, double C, double D, double &dec_drs)
Detailed Description
Implements the PZ81 local (LSDA) correlation functional.
This local correlation functional is used in P86.
J. P. Perdew and A. Zunger, Phys. Rev. B, 23, pp. 5048-5079, 1981.
Member Function Documentation
- void sc::PZ81LCFunctional::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::LSDACFunctional.
Author
- Generated automatically by Doxygen for MPQC from the source code.