NAME

       sc::MolecularHessian - MolecularHessian is an abstract class that computes a molecule's
       second derivatives of the energy with respect to changes in the nuclear coordinates.

SYNOPSIS

       #include <hess.h>

       Inherits sc::SavableState.

       Inherited by sc::DiagMolecularHessian, sc::FinDispMolecularHessian,
       sc::GuessMolecularHessian, and sc::ReadMolecularHessian.

   Public Member Functions
       MolecularHessian (const Ref< KeyVal > &)
           The MolecularHessian KeyVal constructor is used to generate a MolecularHessian
           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 object.
       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.

       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.

   Static Public Member Functions
       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< Molecule > &m, const
           RefSymmSCMatrix &hess)
           Write the hessian in a simple text format.
       static void read_cartesian_hessian (const char *filename, const Ref< Molecule > &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 *objectname, const char
           *keyword=0)

   Protected Attributes
       Ref< Molecule > mol_
       RefSCDimension d3natom_
       Ref< SCMatrixKit > matrixkit_

   Additional Inherited Members
       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

       MolecularHessian is an abstract class that computes a molecule's second derivatives of the
       energy with respect to changes in the nuclear coordinates.

Constructor & Destructor Documentation

   sc::MolecularHessian::MolecularHessian (const Ref< KeyVal > &)
       The MolecularHessian KeyVal constructor is used to generate a MolecularHessian derivative
       object from the input. It reads the keywords below.

       KeywordTypeDefaultDescription moleculeMoleculenoneThe Molecule object.

Member Function Documentation

   virtual RefSymmSCMatrix sc::MolecularHessian::cartesian_hessian () [pure virtual]
       Return the cartesian hessian.

       Implemented in sc::FinDispMolecularHessian, sc::ReadMolecularHessian,
       sc::GuessMolecularHessian, and sc::DiagMolecularHessian.

   virtual MolecularEnergy * sc::MolecularHessian::energy () const [virtual]
       This returns a MolecularEnergy object, if used by this specialization. Otherwise null is
       returned.

       Reimplemented in sc::FinDispMolecularHessian.

   void sc::MolecularHessian::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.

       Reimplemented in sc::ReadMolecularHessian.

   virtual void sc::MolecularHessian::set_energy (const Ref< MolecularEnergy > & energy)
       [virtual]
       Some MolecularHessian specializations require a molecular energy object. The default
       implementations of this ignores the argument.

       Reimplemented in sc::FinDispMolecularHessian.

Author

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