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sc::MolecularFrequencies(3)	     MPQC	   sc::MolecularFrequencies(3)

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 Feb	28 2021	   sc::MolecularFrequencies(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

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