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LYPCFunctional Class Reference

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

#include <functional.h>

Inheritance diagram for LYPCFunctional

[legend]Collaboration diagram for LYPCFunctional:

[legend]List of all members.

Public Methods
	LYPCFunctional ()
	LYPCFunctional (const Ref< KeyVal > &)
	LYPCFunctional (StateIn &)
	~LYPCFunctional ()
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. More...
int	need_density_gradient ()
void	point (const PointInputData &, PointOutputData &)
Protected Methods
void	init_constants ()
Protected Attributes
double	a_
double	b_
double	c_
double	d_

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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.

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Member Function Documentation

void LYPCFunctional::save_data_state ( StateOut & s ) [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 DenFunctional.

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

• functional.h

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