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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