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

   Additional Inherited Members

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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