sc::lypcfunctional(3)

NAME

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_

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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