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sc::SymmMolecularCoor(3)             MPQC             sc::SymmMolecularCoor(3)

NAME
       sc::SymmMolecularCoor - The SymmMolecularCoor class derives from
       IntMolecularCoor.

SYNOPSIS
       #include <coor.h>

       Inherits sc::IntMolecularCoor.

   Public Member Functions
       SymmMolecularCoor (Ref< Molecule > &mol)
       SymmMolecularCoor (StateIn &)
       SymmMolecularCoor (const Ref< KeyVal > &)
           The KeyVal constructor.
       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.
       void form_coordinates (int keep_variable=0)
           Actually form the variable and constant internal coordinates from
           simple internal coordinates.
       void guess_hessian (RefSymmSCMatrix &hessian)
           Form the approximate hessian.
       RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &)
           Invert the hessian.
       Ref< NonlinearTransform > change_coordinates ()
           This overrides MoleculeCoor's change_coordinates and might
           transform to a new set of coordinates.
       void print (std::ostream &=ExEnv::out0()) const
           Print the coordinate.

   Protected Member Functions
       void init ()
           This is called by the constructors of classes derived from
           IntMolecularCoor.

   Protected Attributes
       int change_coordinates_
       int transform_hessian_
       double max_kappa2_

   Additional Inherited Members

Detailed Description
       The SymmMolecularCoor class derives from IntMolecularCoor.

       It provides a unique set of totally symmetric internal coordinates.
       Giving an MolecularEnergy object a coor is usually the best way to
       optimize a molecular structure. However, for some classes of molecules
       SymmMolecularCoor doesn't work very well. For example, enediyne can
       cause problems. In these cases, cartesian coordinates (obtained by not
       giving the MolecularEnergy object the coor keyword) might be better or
       you can manually specify the coordinates that the SymmMolecularCoor
       object uses with the variable keyword (see the IntMolecularCoor class
       description).

Constructor & Destructor Documentation
   sc::SymmMolecularCoor::SymmMolecularCoor (const Ref< KeyVal > &)
       The KeyVal constructor.

       change_coordinates
           If true, the quality of the internal coordinates will be checked
           periodically and if they are beginning to become linearly dependent
           a new set of internal coordinates will be computed. The default is
           false.

       max_kappa2
           A measure of the quality of the internal coordinates. Values of the
           2-norm condition, $ppa_2$, larger than max_kappa2 are considered
           linearly dependent. The default is 10.0.

       transform_hessian
           If true, the hessian will be transformed every time the internal
           coordinates are formed. The default is true.

Member Function Documentation
   Ref<NonlinearTransform> sc::SymmMolecularCoor::change_coordinates ()
       [virtual]
       This overrides MoleculeCoor's change_coordinates and might transform to
       a new set of coordinates.

       Reimplemented from sc::MolecularCoor.

   void sc::SymmMolecularCoor::form_coordinates (int keep_variable = 0)
       [virtual]
       Actually form the variable and constant internal coordinates from
       simple internal coordinates.

       Implements sc::IntMolecularCoor.

   void sc::SymmMolecularCoor::init () [protected],  [virtual]
       This is called by the constructors of classes derived from
       IntMolecularCoor. It initialized the lists of simple internal
       coordinates, and then calls the form_coordinates() member.

       Reimplemented from sc::IntMolecularCoor.

   void sc::SymmMolecularCoor::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::IntMolecularCoor.

Author
       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                   Fri Feb 19 2016       sc::SymmMolecularCoor(3)