sc_PW86XFunctional (3) - Linux Manuals

NAME

sc::PW86XFunctional -

Implements the Perdew-Wang 1986 (PW86) Exchange functional.

SYNOPSIS

#include <functional.h>

Inherits sc::DenFunctional.

Public Member Functions

PW86XFunctional (const Ref< KeyVal > &)

PW86XFunctional (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 b_

double c_

double m_

Detailed Description

Implements the Perdew-Wang 1986 (PW86) Exchange functional.

J. P. Perdew and Y. Wang, Phys. Rev. B, 33(12), pp 8800-8802, 1986.

Member Function Documentation

void sc::PW86XFunctional::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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