sc::LYPCFunctional - Implements the Lee, Yang, and Parr functional.
Contents
Detailed Description
Implements the Lee, Yang, and Parr functional.
B. Miehlich, A. Savin, H. Stoll and H. Preuss, Chem. Phys. Lett., 157(3), pp. 200-206, 1989.
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37(2), pp 785-789, 1988.
Member Function Documentation
voidsc::LYPCFunctional::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.
Name
sc::LYPCFunctional - Implements the Lee, Yang, and Parr functional.
Synopsis
#include <functional.h>
Inherits sc::DenFunctional.
PublicMemberFunctionsLYPCFunctional (const Ref< KeyVal > &)
LYPCFunctional (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 &)
ProtectedMemberFunctions
void init_constants ()
ProtectedAttributes
double a_
double b_
double c_
double d_AdditionalInheritedMembers