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Man Pages


Manual Reference Pages  -  SC_MPW91XFUNCTIONAL (3)

NAME

sc::mPW91XFunctional - Implements a modified 1991 Perdew-Wang exchange functional.

CONTENTS

Synopsis

SYNOPSIS

#include <functional.h>

Inherits sc::DenFunctional.

    Public Types

    enum Func { B88, PW91, mPW91 }

    Public Member Functions

    mPW91XFunctional ()
Construct an mPW exchange functional.     mPW91XFunctional (Func variant)
Construct an mPW form exchange functional using the given functional variant.     mPW91XFunctional (const Ref< KeyVal > &)
Construct an mPW form exchange functional.     mPW91XFunctional (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 init_constants (Func)

    Protected Member Functions

    void spin_contrib (const PointInputData::SpinData &, double &mpw, double &dmpw_dr, double &dmpw_dg)

    Protected Attributes

    double b    
double beta    
double c    
double d    
double a_x    
double x_d_coef

    Additional Inherited Members

Detailed Description

Implements a modified 1991 Perdew-Wang exchange functional.

C. Adamo and V. Barone, J. Chem. Phys., 108(2), pp. 664-674, 1998.

Constructor & Destructor Documentation

    sc::mPW91XFunctional::mPW91XFunctional (Func variant)

Construct an mPW form exchange functional using the given functional variant. The variant can be B88, PW91, or mPW91.

sc::mPW91XFunctional::mPW91XFunctional (const Ref< KeyVal > &)

Construct an mPW form exchange functional. The following keywords are recognized:
constants This can be B88 to give the Becke88 exchange functional; PW91, to give results similar to the PW91 exchange functional; or mPW91, to give the new functional developed by Adamo and Barone.
b
beta
c
d
x_d_coef The coefficient of $x^d$, where $x$ is the reduced gradient.

Member Function Documentation

void sc::mPW91XFunctional::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::MPW91XFUNCTIONAL (3) Sun Apr 3 2016

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