| sc::PW91XFunctional(3) | MPQC | sc::PW91XFunctional(3) |
sc::PW91XFunctional - The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional.
#include <functional.h>
Inherits sc::DenFunctional.
PW91XFunctional (const Ref< KeyVal >
&)
PW91XFunctional (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 a
double b
double c
double d
double a_x
The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional.
J. P. Perdew, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids held in Gaussig (Germany), March 11-15, 1991, P. Ziesche and H. Eschrig, eds., pp. 11-20.
J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, and D. J. Singh, Phys. Rev. B, 46, 6671, 1992.
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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