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.

   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.

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

   Additional Inherited Members

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 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::DiagMolecularHessian, sc::GuessMolecularHessian, and
       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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