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 ()
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
- 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.
- int sc::MolecularFrequencies::nfreq (int irrep) const [inline]
- Returns the number of modes in an irrep.
- compute_frequencies must be called first.
- 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.
- RefSCMatrix sc::MolecularFrequencies::normal_coordinates () [inline]
- This returns the normal coordinates generated by compute_frequencies.
- 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
- Generated automatically by Doxygen for MPQC from the source code.