| sc::PBEXFunctional(3) | MPQC | sc::PBEXFunctional(3) |
sc::PBEXFunctional - Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional.
#include <functional.h>
Inherits sc::DenFunctional.
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
&)
void spin_contrib (const PointInputData::SpinData
&, double &mpw, double &dmpw_dr, double &dmpw_dg)
void init_constants ()
double mu
double kappa
Implements the Perdew-Burke-Ernzerhof (PBE) exchange 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.
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.
Reimplemented from sc::DenFunctional.
Implements sc::DenFunctional.
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.
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