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sc::LYPCFunctional(3)                MPQC                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_ 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 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 Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Fri Feb 19 2016 sc::LYPCFunctional(3)

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