sc_P86CFunctional man page

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_

Additional Inherited Members

Detailed Description

Implements the Perdew 1986 (P86) correlation functional.

J. P. Perdew, Phys. Rev. B, 33(12), pp. 8822-8824.

J. P. Perdew, Phys. Rev. B. 34(10), 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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Info

Fri May 6 2016 Version 2.3.1 MPQC