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.

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.

Protected Attributes¶

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

Additional Inherited Members¶

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 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::DiagMolecularHessian, sc::GuessMolecularHessian, and 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.