sc_PBECFunctional man page

sc::PBECFunctional — Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional.

Synopsis

#include <functional.h>

Inherits sc::DenFunctional.

Public Member Functions

PBECFunctional (const Ref< KeyVal > &)

PBECFunctional (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 &)

void set_spin_polarized (int)

Protected Member Functions

void init_constants ()

double rho_deriv (double rho_a, double rho_b, double mdr, double ec_local, double ec_local_dra)

double gab_deriv (double rho, double phi, double mdr, double ec_local)

Protected Attributes

Ref< LSDACFunctional > local_

double gamma

double beta

Additional Inherited Members

Detailed Description

Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional.

John P. Perdew, Kieron Burke, and Yue Wang, Phys. Rev. B, 54(23), pp. 16533-16539, 1996.

John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys. Rev. Lett., 77(18), pp. 3865-3868, 1996.

Member Function Documentation

void sc::PBECFunctional::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