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sc::OverlapOrthog(3)		      MPQC		    sc::OverlapOrthog(3)

NAME
     sc::OverlapOrthog - This class computes the orthogonalizing transform for a
     basis set.

SYNOPSIS
     #include <orthog.h>

     Inherits sc::SavableState.

   Public Types
     enum OrthogMethod { Symmetric =1, Canonical =2, GramSchmidt =3 }
	 An enum for the types of orthogonalization.

   Public Member Functions
     OverlapOrthog  (OrthogMethod  method, const RefSymmSCMatrix &overlap, const
	 Ref< SCMatrixKit > &result_kit, double lindep_tolerance, int debug=0)
     OverlapOrthog (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  reinit  (OrthogMethod  method,  const RefSymmSCMatrix &overlap, const
	 Ref< SCMatrixKit > &result_kit, double lindep_tolerance, int debug=0)
     double min_orthog_res () const
     double max_orthog_res () const
     Ref< OverlapOrthog > copy () const
     OrthogMethod orthog_method () const
	 Returns the orthogonalization method.
     double lindep_tol () const
	 Returns the tolerance for linear dependencies.
     RefSCMatrix basis_to_orthog_basis ()
	 Returns a matrix which does the requested transform from a basis to  an
	 orthogonal basis.
     RefSCMatrix basis_to_orthog_basis_inverse ()
	 Returns  the  inverse	of  the  transformation returned by basis_to_or-
	 thog_basis.
     RefSCDimension dim ()
     RefSCDimension orthog_dim ()
     int nlindep ()
	 Returns the number of linearly dependent functions eliminated from  the
	 orthogonal basis.

     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::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 &)

Detailed Description
     This class computes the orthogonalizing transform for a basis set.

Member Function Documentation
   RefSCMatrix sc::OverlapOrthog::basis_to_orthog_basis ()
     Returns  a matrix which does the requested transform from a basis to an or-
     thogonal basis. This could be either the symmetric or canonical orthogonal-
     ization matrix. The row dimension is the basis dimension and the column di-
     mension is orthogonal basis dimension. An operator $O$  in  the  orthogonal
     basis is given by $X O X^T$ where $X$ is the return value of this function.

   void sc::OverlapOrthog::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::SavableState.

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

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