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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			Mon Jul	3 2017	      sc::CartMolecularCoor(3)

NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author

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