sc_LYPCFunctional man page
sc::LYPCFunctional — Implements the Lee, Yang, and Parr functional.
Synopsis
#include <functional.h>
Inherits sc::DenFunctional.
Public Member Functions
LYPCFunctional (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 &)
Protected Member Functions
void init_constants ()
Protected Attributes
double a_
double b_
double c_
double d_
Additional Inherited Members
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
void sc::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.
Author
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