sc_MolecularFrequencies - Man Page

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 ()

Public Member Functions inherited from sc::SavableState
SavableState & operator= (const SavableState &)
void save_state (StateOut &)
Save the state of the object as specified by the StateOut object.
void save_object_state (StateOut &)
This can be used for saving state when the exact type of the object is known for both the save and the restore.
virtual void save_vbase_state (StateOut &)
Save the virtual bases for the object.

Public Member Functions inherited from sc::DescribedClass
DescribedClass (const DescribedClass &)
DescribedClass & operator= (const DescribedClass &)
ClassDesc * class_desc () const  throw ()
This returns the unique pointer to the ClassDesc corresponding to the given type_info object.
const char * class_name () const
Return the name of the object's exact type.
int class_version () const
Return the version of the class.
virtual void print (std::ostream &=ExEnv::out0()) const
Print the object.

Public Member Functions inherited from sc::RefCount
int lock_ptr () const
Lock this object.
int unlock_ptr () const
Unlock this object.
void use_locks (bool inVal)
start and stop using locks on this object
refcount_t nreference () const
Return the reference count.
refcount_t reference ()
Increment the reference count and return the new count.
refcount_t dereference ()
Decrement the reference count and return the new count.
int managed () const
void unmanage ()
Turn off the reference counting mechanism for this object.
int managed () const
Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier identifier ()
Return the Identifier for this argument.

Static Public Member Functions inherited from sc::SavableState

static void save_state (SavableState *s, StateOut &)
static SavableState * restore_state (StateIn &si)
Restores objects saved with save_state.
static SavableState * key_restore_state (StateIn &si, const char *keyword)
Like restore_state, but keyword is used to override values while restoring.
static SavableState * dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)

Protected Member Functions inherited from sc::SavableState
SavableState (const SavableState &)
SavableState (StateIn &)
Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above.

Protected Member Functions inherited from sc::RefCount
RefCount (const RefCount &)
RefCount & operator= (const RefCount &)

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.

Returns the frequency, given the irrep and the index. compute_frequencies must be called first.

Returns the number of modes in an irrep. compute_frequencies must be called first.

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.