man sc_P86CFunctional (Fonctions bibliothèques) - Implements the Perdew 1986 (P86) correlation functional.

NAME

sc::P86CFunctional - Implements the Perdew 1986 (P86) correlation functional.

SYNOPSIS



#include <functional.h>

Inherits sc::DenFunctional.

Public Member Functions

P86CFunctional (const Ref< KeyVal > &)

P86CFunctional (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 init_constants ()

Protected Attributes

double a_

double C1_

double C2_

double C3_

double C4_

double C5_

double C6_

double C7_

Detailed Description

Implements the Perdew 1986 (P86) correlation functional.

J. P. Perdew, Phys. Rev. B, 33(1), pp. 8822-8824.

J. P. Perdew, Phys. Rev. B. 34(1), pp. 7406.

Member Function Documentation

void sc::P86CFunctional::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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