Public Member Functions

MolecularHessian (const Ref< KeyVal > &)
The MolecularHessian KeyVal constructor is used to generate a MolecularHessian derivative object from the input. MolecularHessian (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. RefSCDimension d3natom ()
Ref< SCMatrixKit > matrixkit () const
virtual RefSymmSCMatrix cartesian_hessian ()=0
Return the cartesian hessian. virtual void set_energy (const Ref< MolecularEnergy > &energy)
Some MolecularHessian specializations require a molecular energy object. virtual MolecularEnergy * energy () const
This returns a MolecularEnergy object, if used by this specialization.

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

static RefSCMatrix cartesian_to_symmetry (const Ref< Molecule > &m, Ref< PointGroup > pg=0, Ref< SCMatrixKit > kit=0)
Find transformation matrix from cartesian to symmetry coordinates. static void write_cartesian_hessian (const char *filename, const Ref< Molecule > &m, const RefSymmSCMatrix &hess)
Write the hessian in a simple text format. static void read_cartesian_hessian (const char *filename, const Ref< Molecule > &m, const RefSymmSCMatrix &hess)
Read the hessian from a simple text format.

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 Attributes

Ref< Molecule > mol_
RefSCDimension d3natom_
Ref< SCMatrixKit > matrixkit_

Additional Inherited Members

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 &)

sc::MolecularHessian::MolecularHessian (const Ref< KeyVal > &)

The MolecularHessian KeyVal constructor is used to generate a MolecularHessian derivative object from the input. It reads the keywords below.

KeywordTypeDefaultDescription moleculeMoleculenoneThe Molecule object.

virtual RefSymmSCMatrix sc::MolecularHessian::cartesian_hessian () [pure virtual]

Return the cartesian hessian.

Implemented in sc::FinDispMolecularHessian, sc::ReadMolecularHessian, sc::GuessMolecularHessian, and sc::DiagMolecularHessian.

virtual MolecularEnergy * sc::MolecularHessian::energy () const [virtual]

This returns a MolecularEnergy object, if used by this specialization. Otherwise null is returned.

Reimplemented in sc::FinDispMolecularHessian.

void sc::MolecularHessian::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.

Reimplemented in sc::ReadMolecularHessian.

virtual void sc::MolecularHessian::set_energy (const Ref< MolecularEnergy > & energy) [virtual]

Some MolecularHessian specializations require a molecular energy object. The default implementations of this ignores the argument.

Reimplemented in sc::FinDispMolecularHessian.