sc_PW91XFunctional (3) - Linux Manuals

NAME

sc::PW91XFunctional -

The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional.

SYNOPSIS

#include <functional.h>

Inherits sc::DenFunctional.

Public Member Functions

PW91XFunctional (const Ref< KeyVal > &)

PW91XFunctional (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.
int need_density_gradient ()

void point (const PointInputData &, PointOutputData &)

Protected Member Functions

void spin_contrib (const PointInputData::SpinData &, double &mpw, double &dmpw_dr, double &dmpw_dg)

void init_constants ()

Protected Attributes

double a

double b

double c

double d

double a_x

Detailed Description

The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional.

J. P. Perdew, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids held in Gaussig (Germany), March 11-15, 1991, P. Ziesche and H. Eschrig, eds., pp. 11-20.

J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, and D. J. Singh, Phys. Rev. B, 46, 6671, 1992.

Member Function Documentation

void sc::PW91XFunctional::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::DenFunctional.

Author

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