sc_PW91XFunctional3
The perdew-wang 1991 exchange functional computes energies and densities using the designated local correlation functional.
Usage
Inherits sc::DenFunctional.
Public Member Functions
PW91XFunctional (const
Ref<
KeyVal
>
&)
PW91XFunctional (StateIn
&)
void save_data_state
(StateOut
&)
void point
(const
PointInputData
&,
PointOutputData
&)
Protected Member Functions
void spin_contrib
(const
PointInputData::SpinData
&,
double
&mpw,
double
&dmpw_dr,
double
&dmpw_dg)
void init_constants
()
Protected Attributes
double a
double b
double c
double d
double a_x
Detailed Description
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.
Member Function Documentation
int sc::PW91XFunctional::need_density_gradient () [virtual]
Reimplemented from sc::DenFunctional.
void sc::PW91XFunctional::point (const PointInputData &, PointOutputData &) [virtual]
Implements sc::DenFunctional.
void sc::PW91XFunctional::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.
History
- Debian 12 (Bookworm): the text shown here
- Debian 11 (Bullseye)
- Debian 6.0 (Squeeze)
- Debian 5.0 (Lenny)
- Debian 4.0 (Etch)
- Debian 3.1 (Sarge)