MPQC  2.3.1
Public Types | Public Member Functions | Protected Member Functions | Protected Attributes
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

Construct an mPW form exchange functional using the given functional variant.

The variant can be B88, PW91, or mPW91.

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

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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