sc::PW91XFunctional(3) MPQC sc::PW91XFunctional(3)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
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
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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Version 2.3.1 Fri Feb 19 2016 sc::PW91XFunctional(3)
