sc_PBECFunctional3
Implements the perdew-burke-ernzerhof (pbe) correlation functional.
Usage
#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
int sc::PBECFunctional::need_density_gradient () [virtual]
Reimplemented from sc::DenFunctional.
void sc::PBECFunctional::point (const PointInputData &, PointOutputData &) [virtual]
Implements sc::DenFunctional.
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.
void sc::PBECFunctional::set_spin_polarized (int) [virtual]
Reimplemented from sc::DenFunctional.
Releases
6 releases since Debian 3.1 (Sarge); the text changed 5 times.