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sc::DiagMolecularHessian(3)	      MPQC	     sc::DiagMolecularHessian(3)

NAME
     sc::DiagMolecularHessian  -  DiagMolecularHessian	is  an implementation of
     MolecularHessian that returns a hessian that is a diagonal matrix.

SYNOPSIS
     #include <hess.h>

     Inherits sc::MolecularHessian.

   Public Member Functions
     DiagMolecularHessian (const Ref< KeyVal > &)
	 The DiagMolecularHessian KeyVal constructor is used to generate a Diag-
	 MolecularHessian object from the input.
     DiagMolecularHessian (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.
     RefSymmSCMatrix cartesian_hessian ()
	 Return the hessian in cartesian coordinates.

     Public Member Functions inherited from sc::MolecularHessian
     MolecularHessian (const Ref< KeyVal > &)
	 The  MolecularHessian	KeyVal constructor is used to generate a Molecu-
	 larHessian derivative object from the input.
     MolecularHessian (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.
     RefSCDimension d3natom ()
     Ref< SCMatrixKit > matrixkit () const
     virtual RefSymmSCMatrix cartesian_hessian ()=0
	 Return the cartesian hessian.
     virtual void set_energy (const Ref< MolecularEnergy > &energy)
	 Some  MolecularHessian  specializations  require a molecular energy ob-
	 ject.
     virtual MolecularEnergy * energy () const
	 This returns a MolecularEnergy object, if used by this specialization.

     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.

   Protected Attributes
     double diag_

     Protected Attributes inherited from sc::MolecularHessian
     Ref< Molecule > mol_
     RefSCDimension d3natom_
     Ref< SCMatrixKit > matrixkit_

   Additional Inherited Members
     Static Public Member Functions inherited from sc::MolecularHessian
     static  RefSCMatrix  cartesian_to_symmetry  (const Ref< Molecule > &m, Ref<
	 PointGroup > pg=0, Ref< SCMatrixKit > kit=0)
	 Find transformation matrix from cartesian to symmetry coordinates.
     static void write_cartesian_hessian (const char *filename, const Ref< Mole-
	 cule > &m, const RefSymmSCMatrix &hess)
	 Write the hessian in a simple text format.
     static void read_cartesian_hessian (const char *filename, const Ref<  Mole-
	 cule > &m, const RefSymmSCMatrix &hess)
	 Read the hessian from a simple text format.

     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
     DiagMolecularHessian is an implementation of MolecularHessian that  returns
     a hessian that is a diagonal matrix.

Constructor & Destructor Documentation
   sc::DiagMolecularHessian::DiagMolecularHessian (const Ref< KeyVal > &)
     The DiagMolecularHessian KeyVal constructor is used to generate a DiagMole-
     cularHessian object from the input. It reads the keywords below.

     KeywordTypeDefaultDescription  diagdouble1.0Specifies the diagonal elements
     of the hessian.

Member Function Documentation
   RefSymmSCMatrix sc::DiagMolecularHessian::cartesian_hessian () [virtual]
     Return the hessian in cartesian coordinates.

     Implements sc::MolecularHessian.

   void sc::DiagMolecularHessian::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::MolecularHessian.

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

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