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sc::VWNLCFunctional(3)               MPQC               sc::VWNLCFunctional(3)

NAME

sc::VWNLCFunctional - An abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are derived.

SYNOPSIS

#include <functional.h> Inherits sc::LSDACFunctional. Inherited by sc::VWN1LCFunctional, sc::VWN2LCFunctional, sc::VWN3LCFunctional, sc::VWN4LCFunctional, and sc::VWN5LCFunctional. Public Member Functions VWNLCFunctional (const Ref< KeyVal > &) VWNLCFunctional (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. virtual void point_lc (const PointInputData &, PointOutputData &, double &, double &, double &) Protected Member Functions void init_constants () double F (double x, double A, double x0, double b, double c) double dFdr_s (double x, double A, double x0, double b, double c) Protected Attributes double Ap_ double Af_ double A_alpha_ double x0p_mc_ double bp_mc_ double cp_mc_ double x0f_mc_ double bf_mc_ double cf_mc_ double x0p_rpa_ double bp_rpa_ double cp_rpa_ double x0f_rpa_ double bf_rpa_ double cf_rpa_ double x0_alpha_mc_ double b_alpha_mc_ double c_alpha_mc_ double x0_alpha_rpa_ double b_alpha_rpa_ double c_alpha_rpa_ Additional Inherited Members Detailed Description An abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are derived. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, pp. 1200-1211, 1980. Member Function Documentation void sc::VWNLCFunctional::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::LSDACFunctional. Reimplemented in sc::VWN5LCFunctional, sc::VWN4LCFunctional, sc::VWN3LCFunctional, sc::VWN2LCFunctional, and sc::VWN1LCFunctional. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Fri Feb 19 2016 sc::VWNLCFunctional(3)

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