#include <functional.h>
Inheritance diagram for sc::PBEXFunctional:
Public Member Functions | |
PBEXFunctional (const Ref< KeyVal > &) | |
PBEXFunctional (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 | spin_contrib (const PointInputData::SpinData &, double &mpw, double &dmpw_dr, double &dmpw_dg) |
void | init_constants () |
Protected Attributes | |
double | mu |
double | kappa |
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.
See also the comment and reply discussing the revPBE modification which adjusts the value of kappa:
Yingkai Zhang and Weitao Yang, Phys. Rev. Lett., 80(4), pp. 890, 1998.
John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys. Rev. Lett., 80(4), pp. 891, 1998.
void sc::PBEXFunctional::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.