sc::pw91cfunctional(3)
NAME
sc::PW91CFunctional - The Perdew-Wang 1991 correlation functional
computes energies and densities using the designated local correlation
functional.
SYNOPSIS
#include <functional.h> Inherits sc::DenFunctional. Public Member Functions PW91CFunctional (const Ref< KeyVal > &) PW91CFunctional (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 limit_df_drhoa (double rhoa, double gamma, double ec, double decdrhoa) Protected Attributes Ref< LSDACFunctional > local_ double a double b double c double d double alpha double c_c0 double c_x double nu
Detailed Description
The Perdew-Wang 1991 correlation 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.
Member Function Documentation
- void sc::PW91CFunctional::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.
Author
- Generated automatically by Doxygen for MPQC from the source code.