sc_LYPCFunctional - Man Page

Implements the Lee, Yang, and Parr functional.

Synopsis

#include <functional.h>

Inherits sc::DenFunctional.

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

int sc::LYPCFunctional::need_density_gradient () [virtual]

Reimplemented from sc::DenFunctional.

void sc::LYPCFunctional::point (const PointInputData &, PointOutputData &) [virtual]

Implements sc::DenFunctional.

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.