sc::AM05Functional Class Reference
Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional. More...
#include <chemistry/qc/dft/am05.h>
Inheritance diagram for sc::AM05Functional:
Public Member Functions | |
| AM05Functional (const Ref< KeyVal > &) | |
| AM05Functional (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 () |
| int | need_density_hessian () |
| void | point (const PointInputData &, PointOutputData &) |
| void | set_spin_polarized (int) |
Protected Member Functions | |
| void | am05xc (double rho, double gam, double &fxc, double &dfxcdrho, double &dfxcdgamma) |
| double | am05_lambertw (double z) |
| void | xs (double rho, double &ex, double &vx) |
| void | pw (double rhoa, double rhob, double &ec, double &vca, double &vcb) |
| void | cpbe_lsd (double rhoa, double rhob, double &eps, double &vca, double &vcb) |
| void | pbe_gcor (double a, double a1, double b1, double b2, double b3, double b4, double rtrs, double &gg, double &ggrs) |
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::AM05Functional::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.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/dft/am05.h