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)

       Public Member Functions inherited from sc::DenFunctional
       DenFunctional (const Ref< KeyVal > &)
       DenFunctional (StateIn &)
       virtual void set_spin_polarized (int i)
       virtual void set_compute_potential (int i)
       virtual int need_density_hessian ()
       void gradient (const PointInputData &, PointOutputData &, double *gradient, int acenter,
           GaussianBasisSet *basis, const double *dmat_a, const double *dmat_b, int ncontrib,
           const int *contrib, int ncontrib_bf, const int *contrib_bf, const double *bs_values,
           const double *bsg_values, const double *bsh_values)
       virtual double a0 () const
           Returns the fraction of Hartee-Fock exchange to be included.
       void fd_point (const PointInputData &, PointOutputData &)
       int test (const PointInputData &)
       int test ()

       Public Member Functions inherited from sc::SavableState
       SavableState & operator= (const SavableState &)
       void save_state (StateOut &)
           Save the state of the object as specified by the StateOut object.
       void save_object_state (StateOut &)
           This can be used for saving state when the exact type of the object is known for both
           the save and the restore.
       virtual void save_vbase_state (StateOut &)
           Save the virtual bases for the object.

       Public Member Functions inherited from sc::DescribedClass
       DescribedClass (const DescribedClass &)
       DescribedClass & operator= (const DescribedClass &)
       ClassDesc * class_desc () const  throw ()
           This returns the unique pointer to the ClassDesc corresponding to the given type_info
           object.
       const char * class_name () const
           Return the name of the object's exact type.
       int class_version () const
           Return the version of the class.
       virtual void print (std::ostream &=ExEnv::out0()) const
           Print the object.

       Public Member Functions inherited from sc::RefCount
       int lock_ptr () const
           Lock this object.
       int unlock_ptr () const
           Unlock this object.
       void use_locks (bool inVal)
           start and stop using locks on this object
       refcount_t nreference () const
           Return the reference count.
       refcount_t reference ()
           Increment the reference count and return the new count.
       refcount_t dereference ()
           Decrement the reference count and return the new count.
       int managed () const
       void unmanage ()
           Turn off the reference counting mechanism for this object.
       int managed () const
           Return 1 if the object is managed. Otherwise return 0.

       Public Member Functions inherited from sc::Identity
       Identifier identifier ()
           Return the Identifier for this argument.

   Protected Member Functions
       void spin_contrib (const PointInputData::SpinData &, double &mpw, double &dmpw_dr, double
           &dmpw_dg)

       Protected Member Functions inherited from sc::DenFunctional
       void do_fd_point (PointInputData &id, double &in, double &out, double lower_bound, double
           upper_bound)

       Protected Member Functions inherited from sc::SavableState
       SavableState (const SavableState &)
       SavableState (StateIn &)
           Each derived class StateIn CTOR handles the restore corresponding to calling
           save_object_state, save_vbase_state, and save_data_state listed above.

       Protected Member Functions inherited from sc::RefCount
       RefCount (const RefCount &)
       RefCount & operator= (const RefCount &)

   Protected Attributes
       double b
       double beta
       double c
       double d
       double a_x
       double x_d_coef

       Protected Attributes inherited from sc::DenFunctional
       int spin_polarized_
       int compute_potential_
       double a0_

   Additional Inherited Members
       Static Public Member Functions inherited from sc::SavableState
       static void save_state (SavableState *s, StateOut &)
       static SavableState * restore_state (StateIn &si)
           Restores objects saved with save_state.
       static SavableState * key_restore_state (StateIn &si, const char *keyword)
           Like restore_state, but keyword is used to override values while restoring.
       static SavableState * dir_restore_state (StateIn &si, const char *objectname, const char
           *keyword=0)

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

   int sc::mPW91XFunctional::need_density_gradient () [virtual]
       Reimplemented from sc::DenFunctional.

   void sc::mPW91XFunctional::point (const PointInputData &, PointOutputData &) [virtual]
       Implements sc::DenFunctional.

   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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