NAME

       sc::PW92LCFunctional - Implements the PW92 local (LSDA) correlation term.

SYNOPSIS

       #include <functional.h>

       Inherits sc::LSDACFunctional.

   Public Member Functions
       PW92LCFunctional (const Ref< KeyVal > &)
       PW92LCFunctional (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.
       void point_lc (const PointInputData &, PointOutputData &, double &, double &, double &)

       Public Member Functions inherited from sc::LSDACFunctional
       LSDACFunctional (const Ref< KeyVal > &)
       LSDACFunctional (StateIn &)
       void point (const PointInputData &, PointOutputData &)

       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_gradient ()
       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
       double F (double x, double A, double alpha_1, double beta_1, double beta_2, double beta_3,
           double beta_4, double p)
       double dFdr_s (double x, double A, double alpha_1, double beta_1, double beta_2, double
           beta_3, double beta_4, double p)

       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 &)

   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)

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

Detailed Description

       Implements the PW92 local (LSDA) correlation term.

       This local correlation functional is used in PW91 and PBE.

       J. P. Perdew and Y. Wang. Phys. Rev. B, 45, 13244, 1992.

Member Function Documentation

   void sc::PW92LCFunctional::point_lc (const PointInputData &, PointOutputData &, double &,
       double &, double &) [virtual]
       Implements sc::LSDACFunctional.

   void sc::PW92LCFunctional::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::LSDACFunctional.

Author

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