NAME

       sc::CartMolecularCoor - The CartMolecularCoor class implements Cartesian coordinates in a
       way suitable for use in geometry optimizations.

SYNOPSIS

       #include <coor.h>

       Inherits sc::MolecularCoor.

   Public Member Functions
       CartMolecularCoor (Ref< Molecule > &mol)
       CartMolecularCoor (StateIn &)
       CartMolecularCoor (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.
       virtual RefSCDimension dim ()
           These implement the virtual functions inherited from MolecularCoor.
       virtual int to_cartesian (const Ref< Molecule > &, const RefSCVector &internal)
       virtual int to_internal (RefSCVector &internal)
           Fill in the vector ``internal'' with the current internal coordinates.
       virtual int to_cartesian (RefSCVector &cartesian, RefSCVector &internal)
           Convert the internal coordinate gradients in ``internal'' to Cartesian coordinates and
           copy these Cartesian coordinate gradients to ``cartesian''.
       virtual int to_internal (RefSCVector &internal, RefSCVector &cartesian)
           Convert the Cartesian coordinate gradients in ``cartesian'' to internal coordinates
           and copy these internal coordinate gradients to ``internal''.
       virtual int to_cartesian (RefSymmSCMatrix &cart, RefSymmSCMatrix &internal)
           Convert the internal coordinate Hessian internal'' to Cartesian coordinates and copy
           the result tocartesian''.
       virtual int to_internal (RefSymmSCMatrix &internal, RefSymmSCMatrix &cart)
           Convert the Cartesian coordinate Hessian cartesian'' to internal coordinates and copy
           the result tointernal''.
       virtual void print (std::ostream &=ExEnv::out0()) const
           Print the coordinate.
       virtual void print_simples (std::ostream &=ExEnv::out0()) const
       void guess_hessian (RefSymmSCMatrix &hessian)
           Calculate an approximate hessian and place the result in ``hessian''.
       RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &)
           Given an Hessian, return the inverse of that hessian.

   Protected Member Functions
       virtual void init ()
           Initializes the dimensions.

   Protected Attributes
       RefSCDimension dim_

   Additional Inherited Members

Detailed Description

       The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in
       geometry optimizations.

       CartMolecularCoor is a SavableState has StateIn and KeyVal constructors. CartMolecularCoor
       is derived from MolecularCoor.

Member Function Documentation

   RefSymmSCMatrix sc::CartMolecularCoor::inverse_hessian (RefSymmSCMatrix &) [virtual]
       Given an Hessian, return the inverse of that hessian. For singular matrices this should
       return the generalized inverse.

       Implements sc::MolecularCoor.

   void sc::CartMolecularCoor::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::MolecularCoor.

   virtual int sc::CartMolecularCoor::to_cartesian (RefSCVector & cartesian, RefSCVector &
       internal) [virtual]
       Convert the internal coordinate gradients in ``internal'' to Cartesian coordinates and
       copy these Cartesian coordinate gradients to ``cartesian''. Only the variable internal
       coordinate gradients are transformed.

       Implements sc::MolecularCoor.

   virtual int sc::CartMolecularCoor::to_cartesian (RefSymmSCMatrix & cartesian, RefSymmSCMatrix
       & internal) [virtual]
       Convert the internal coordinate Hessian internal'' to Cartesian coordinates and copy the
       result tocartesian''. Only the variable internal coordinate force constants are
       transformed.

       Implements sc::MolecularCoor.

   virtual int sc::CartMolecularCoor::to_internal (RefSCVector & internal) [virtual]
       Fill in the vector ``internal'' with the current internal coordinates. Note that this
       member will update the values of the variable internal coordinates.

       Implements sc::MolecularCoor.

   virtual int sc::CartMolecularCoor::to_internal (RefSCVector & internal, RefSCVector &
       cartesian) [virtual]
       Convert the Cartesian coordinate gradients in ``cartesian'' to internal coordinates and
       copy these internal coordinate gradients to ``internal''. Only the variable internal
       coordinate gradients are calculated.

       Implements sc::MolecularCoor.

   virtual int sc::CartMolecularCoor::to_internal (RefSymmSCMatrix & internal, RefSymmSCMatrix &
       cartesian) [virtual]
       Convert the Cartesian coordinate Hessian cartesian'' to internal coordinates and copy the
       result tointernal''. Only the variable internal coordinate force constants are calculated.

       Implements sc::MolecularCoor.

Author

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