sc::GuessMolecularHessian Class Reference

GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates. More...

#include <hess.h>

Inheritance diagram for sc::GuessMolecularHessian:

[legend]Collaboration diagram for sc::GuessMolecularHessian:

[legend]List of all members.

Public Member Functions
	GuessMolecularHessian (const Ref< KeyVal > &)
	The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian object from the input.
	GuessMolecularHessian (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.
RefSymmSCMatrix	cartesian_hessian ()
	Return the hessian in cartesian coordinates.
Protected Attributes
Ref< MolecularCoor >	coor_

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Detailed Description

GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates.

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Constructor & Destructor Documentation

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

The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian object from the input. It reads the keywords below. Keyword Type Default Description coor MolecularCoor none This gives the MolecularCoor object that is used to generate the guess hessian. It does not have to be the same MolecularCoor object that is used to optimize the molecule.

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Member Function Documentation

void sc::GuessMolecularHessian::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::MolecularHessian.

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

• hess.h

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