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

       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                                    Sun Oct 4 2020                      sc::MolecularFrequencies(3)