sc::mPW91XFunctional Class Reference

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

#include <functional.h>

Inheritance diagram for sc::mPW91XFunctional:

sc::DenFunctional sc::SavableState sc::DescribedClass sc::RefCount sc::Identity List of all members.

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.


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