sc::LYPCFunctional Class Reference

Implements the Lee, Yang, and Parr functional. More...

#include <functional.h>

Inheritance diagram for sc::LYPCFunctional:

sc::DenFunctional sc::SavableState sc::DescribedClass sc::RefCount sc::Identity List of all members.

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.


The documentation for this class was generated from the following file:
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