sc::mPW91XFunctional(3)

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 (Funcvariant)

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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