sc_VWNLCFunctional (3) - Linux Manuals

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_

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::VWN1LCFunctional, sc::VWN2LCFunctional, sc::VWN3LCFunctional, sc::VWN4LCFunctional, and sc::VWN5LCFunctional.

Author

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