man sc_mPW91XFunctional (Fonctions bibliothèques) - Implements a modified 1991 Perdew-Wang exchange functional.

NAME

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

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

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

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