sc_PZ81LCFunctional man page

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)

Additional Inherited Members

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.

Info

Fri May 6 2016 Version 2.3.1 MPQC