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sc::BeckeIntegrationWeight(3)	      MPQC	   sc::BeckeIntegrationWeight(3)

NAME
     sc::BeckeIntegrationWeight - Implements Becke's integration weight scheme.

SYNOPSIS
     #include <integrator.h>

     Inherits sc::IntegrationWeight.

   Public Member Functions
     BeckeIntegrationWeight (const Ref< KeyVal > &)
     BeckeIntegrationWeight (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 init (const Ref< Molecule > &, double tolerance)
	 Initialize the integration weight object.
     void done ()
	 Called when finished with the integration weight object.
     double w (int center, SCVector3 &point, double *grad_w=0)
	 Computes the weight for a given center at a given point in space.

     Public Member Functions inherited from sc::IntegrationWeight
     IntegrationWeight (const Ref< KeyVal > &)
     IntegrationWeight (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 test (int icenter, SCVector3 &point)
     void test ()
     virtual void init (const Ref< Molecule > &, double tolerance)
	 Initialize the integration weight object.
     virtual void done ()
	 Called when finished with the integration weight object.
     virtual double w (int center, SCVector3 &point, double *grad_w=0)=0
	 Computes the weight for a given center at a given point in space.

     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.
     virtual 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.

     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.

   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 *object-
	 name, const char *keyword=0)

     Protected Member Functions inherited from sc::IntegrationWeight
     void fd_w (int icenter, SCVector3 &point, double *fd_grad_w)

     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 inherited from sc::IntegrationWeight
     Ref< Molecule > mol_
     double tol_

Detailed Description
     Implements Becke's integration weight scheme.

Member Function Documentation
   void sc::BeckeIntegrationWeight::done () [virtual]
     Called when finished with the integration weight object.

     Reimplemented from sc::IntegrationWeight.

   void sc::BeckeIntegrationWeight::init (const Ref< Molecule > &, double toler-
     ance) [virtual]
     Initialize the integration weight object.

     Reimplemented from sc::IntegrationWeight.

   void sc::BeckeIntegrationWeight::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::IntegrationWeight.

   double sc::BeckeIntegrationWeight::w (int center, SCVector3 & point, double *
     grad_w = 0) [virtual]
     Computes  the  weight for a given center at a given point in space. Deriva-
     tives of the weigth with respect to nuclear coordinates are optionally  re-
     turned  in grad_w. This must be called after init, but before done. It must
     also be thread-safe.

     Implements sc::IntegrationWeight.

Author
     Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1			 Thu Sep 3 2026    sc::BeckeIntegrationWeight(3)
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