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NAME

       sc::GuessMolecularHessian -

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

SYNOPSIS

       #include <hess.h>

       Inherits sc::MolecularHessian.

   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_

Detailed Description

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

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.

       KeywordTypeDefaultDescription coorMolecularCoornoneThis 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.

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.

Author

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