sc::PBECFunctional Class Reference

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

#include <functional.h>

Inheritance diagram for sc::PBECFunctional:

sc::DenFunctional sc::SavableState sc::DescribedClass sc::RefCount sc::Identity List of all members.

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< LSDACFunctionallocal_
double gamma
double beta

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.


The documentation for this class was generated from the following file:
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