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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.

Generated automatically by Doxygen for MPQC from the source code.
Tue Jun 7 2022 Version 2.3.1

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