MPQC 2.3.1
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Implements the PW92 local (LSDA) correlation term. More...
#include <functional.h>
Public Member Functions | |
PW92LCFunctional (const Ref< KeyVal > &) | |
PW92LCFunctional (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. | |
void | point_lc (const PointInputData &, PointOutputData &, double &, double &, double &) |
Protected Member Functions | |
double | F (double x, double A, double alpha_1, double beta_1, double beta_2, double beta_3, double beta_4, double p) |
double | dFdr_s (double x, double A, double alpha_1, double beta_1, double beta_2, double beta_3, double beta_4, double p) |
Implements the PW92 local (LSDA) correlation term.
This local correlation functional is used in PW91 and PBE.
J. P. Perdew and Y. Wang. Phys. Rev. B, 45, 13244, 1992.
void sc::PW92LCFunctional::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::LSDACFunctional.