sc::pbecfunctional(3)
NAME
sc::PBECFunctional - Implements the Perdew-Burke-Ernzerhof (PBE)
correlation functional.
SYNOPSIS
#include <functional.h> Inherits sc::DenFunctional. Public Member Functions PBECFunctional (const Ref< KeyVal > &) PBECFunctional (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 rho_deriv (double rho_a, double rho_b, double mdr, double ec_local, double ec_local_dra) double gab_deriv (double rho, double phi, double mdr, double ec_local) Protected Attributes Ref< LSDACFunctional > local_ double gamma double beta
Detailed Description
Implements the Perdew-Burke-Ernzerhof (PBE) correlation 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.
Member Function Documentation
- void sc::PBECFunctional::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.