sc_PZ81LCFunctional (3) - Linux Manuals

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.