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 ()
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. .IP "mole" 1c 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.
RefSCMatrix sc::MolecularFrequencies::normal_coordinates () [inline]
This returns the normal coordinates generated by compute_frequencies.
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.
void sc::MolecularFrequencies::thermochemistry (int degeneracy, double temp
= 298.15, double pres = 1.0)
Computes thermochemical information using information generated by
calling compute_frequencies first.
Author
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