NAME

       sc::DiagMolecularHessian - DiagMolecularHessian is an implementation of MolecularHessian
       that returns a hessian that is a diagonal matrix.

SYNOPSIS

       #include <hess.h>

       Inherits sc::MolecularHessian.

   Public Member Functions
       DiagMolecularHessian (const Ref< KeyVal > &)
           The DiagMolecularHessian KeyVal constructor is used to generate a DiagMolecularHessian
           object from the input.
       DiagMolecularHessian (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
       double diag_

   Additional Inherited Members

Detailed Description

       DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that
       is a diagonal matrix.

Constructor & Destructor Documentation

   sc::DiagMolecularHessian::DiagMolecularHessian (const Ref< KeyVal > &)
       The DiagMolecularHessian KeyVal constructor is used to generate a DiagMolecularHessian
       object from the input. It reads the keywords below.

       KeywordTypeDefaultDescription diagdouble1.0Specifies the diagonal elements of the hessian.

Member Function Documentation

   void sc::DiagMolecularHessian::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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