NAME

       sc::MolecularFrequencies - The MolecularFrequencies class is used to compute the molecular
       frequencies and thermodynamic information.

SYNOPSIS

       #include <molfreq.h>

       Inherits sc::SavableState.

   Public Member Functions
       MolecularFrequencies (const Ref< KeyVal > &)
           The KeyVal constructor.
       MolecularFrequencies (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.
       Ref< Molecule > molecule () const
           Return the molecule.
       void compute_frequencies (const RefSymmSCMatrix &xhessian)
           Given a cartesian coordinate hessian, compute the frequencies.
       int nirrep () const
           Returns the number if irreps.
       int nfreq (int irrep) const
           Returns the number of modes in an irrep.
       double freq (int irrep, int i) const
           Returns the frequency, given the irrep and the index.
       RefSCMatrix normal_coordinates ()
           This returns the normal coordinates generated by compute_frequencies.
       void thermochemistry (int degeneracy, double temp=298.15, double pres=1.0)
           Computes thermochemical information using information generated by calling
           compute_frequencies first.
       void animate (const Ref< Render > &, const Ref< MolFreqAnimate > &)
       Ref< SCMatrixKit > matrixkit ()
       Ref< SCMatrixKit > symmatrixkit ()

   Additional Inherited Members

Detailed Description

       The MolecularFrequencies class is used to compute the molecular frequencies and
       thermodynamic information.

Constructor & Destructor Documentation

   sc::MolecularFrequencies::MolecularFrequencies (const Ref< KeyVal > &)
       The KeyVal constructor.

       mole
           A MolecularEnergy object. If this is not given then molecule must be given.

       molecule
           A Molecule object. If this is not given then mole must be given.

       point_group
           A PointGroup object. This is the point group used to compute the finite displacements.
           Since some MolecularEnergy objects cannot handle changes in the molecule's point
           group, the molecule must be given $C_1$ symmetry for frequency calculations. In this
           case, the point_group keyword can be given to reduce number of the displacements
           needed to compute the frequencies. If this is not given then the point group of the
           molecule is used.

       debug
           An integer which, if nonzero, will cause extra output.

       displacement
           The amount that coordinates will be displaced. The default is 0.001.

Member Function Documentation

   double sc::MolecularFrequencies::freq (int irrep, int i) const [inline]
       Returns the frequency, given the irrep and the index. compute_frequencies must be called
       first.

   int sc::MolecularFrequencies::nfreq (int irrep) const [inline]
       Returns the number of modes in an irrep. compute_frequencies must be called first.

   void sc::MolecularFrequencies::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

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