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mPW91XFunctional Class Reference

Implements a modified 1991 Perdew-Wang exchange functional. More...

#include <functional.h>

Inheritance diagram for mPW91XFunctional

[legend]Collaboration diagram for mPW91XFunctional:

[legend]List of all members.

Public Types
enum	Func { B88, PW91, mPW91 }
Public Methods
	mPW91XFunctional ()
	Construct an mPW exchange functional.
	mPW91XFunctional (Func variant)
	Construct an mPW form exchange functional using the given functional variant. More...
	mPW91XFunctional (const Ref< KeyVal > &)
	Construct an mPW form exchange functional. More...
	mPW91XFunctional (StateIn &)
	~mPW91XFunctional ()
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. More...
int	need_density_gradient ()
void	point (const PointInputData &, PointOutputData &)
void	init_constants (Func)
Protected Methods
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

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Detailed Description

Implements a modified 1991 Perdew-Wang exchange functional.

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

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Constructor & Destructor Documentation

mPW91XFunctional::mPW91XFunctional ( Func variant )

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

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 , where is the reduced gradient.

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Member Function Documentation

void mPW91XFunctional::save_data_state ( StateOut & s ) [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 DenFunctional.

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The documentation for this class was generated from the following file:

• functional.h

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