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sc::CartMolecularCoor(3)             MPQC             sc::CartMolecularCoor(3)

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
   void sc::CartMolecularCoor::guess_hessian (RefSymmSCMatrix & hessian)
       [virtual]
       Calculate an approximate hessian and place the result in ``hessian''.

       Implements sc::MolecularCoor.

   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
       Generated automatically by Doxygen for MPQC from the source code.

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