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_

   Additional Inherited Members

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

       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                                    Sun Oct 4 2020                     sc::GuessMolecularHessian(3)