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

   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                                    Sun Oct 4 2020                         sc::SymmMolecularCoor(3)