sc_PW91XFunctional3
The perdew-wang 1991 exchange functional computes energies and densities using the designated local correlation functional.
Usage
#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
Additional Inherited Members
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
int sc::PW91XFunctional::need_density_gradient () [virtual]
Reimplemented from sc::DenFunctional.
void sc::PW91XFunctional::point (const PointInputData &, PointOutputData &) [virtual]
Implements sc::DenFunctional.
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.
Releases
6 releases since Debian 3.1 (Sarge); the text changed 5 times.