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Man Pages


Manual Reference Pages  -  SC_PBECFUNCTIONAL (3)

NAME

sc::PBECFunctional - Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional.

CONTENTS

Synopsis

SYNOPSIS

#include <functional.h>

Inherits sc::DenFunctional.

    Public Member Functions

    PBECFunctional (const Ref< KeyVal > &)    
PBECFunctional (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 &)    
void set_spin_polarized (int)

    Protected Member Functions

    void init_constants ()    
double rho_deriv (double rho_a, double rho_b, double mdr, double ec_local, double ec_local_dra)    
double gab_deriv (double rho, double phi, double mdr, double ec_local)

    Protected Attributes

    Ref< LSDACFunctional > local_    
double gamma    
double beta

    Additional Inherited Members

Detailed Description

Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional.

John P. Perdew, Kieron Burke, and Yue Wang, Phys. Rev. B, 54(23), pp. 16533-16539, 1996.

John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys. Rev. Lett., 77(18), pp. 3865-3868, 1996.

Member Function Documentation

void sc::PBECFunctional::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.

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Version 2.3.1 SC::PBECFUNCTIONAL (3) Sun Apr 3 2016

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