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

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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