sc::MolecularHessian Class Reference

MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates. More...

#include <hess.h>

Inheritance diagram for sc::MolecularHessian:

[legend]Collaboration diagram for sc::MolecularHessian:

[legend]List of all members.

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_

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Detailed Description

MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates.

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Constructor & Destructor Documentation

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. Keyword Type Default Description molecule Molecule none The Molecule object.

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Member Function Documentation

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

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.

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The documentation for this class was generated from the following file:

• hess.h

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