sc::CartMolecularCoor Class Reference

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

#include <coor.h>

Inheritance diagram for sc::CartMolecularCoor:

[legend]Collaboration diagram for sc::CartMolecularCoor:

[legend]List of all members.

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 to ``cartesian''.
virtual int	to_internal (RefSymmSCMatrix &internal, RefSymmSCMatrix &cart)
	Convert the Cartesian coordinate Hessian ``cartesian'' to internal coordinates and copy the result to ``internal''.
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_

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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.

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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 (  RefSymmSCMatrix &  cart, RefSymmSCMatrix &  internal )  [virtual]

Convert the internal coordinate Hessian ``internal'' to Cartesian coordinates and copy the result to ``cartesian''. Only the variable internal coordinate force constants are transformed. Implements 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_internal (  RefSymmSCMatrix &  internal, RefSymmSCMatrix &  cart )  [virtual]

Convert the Cartesian coordinate Hessian ``cartesian'' to internal coordinates and copy the result to ``internal''. Only the variable internal coordinate force constants are calculated. 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 (  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.

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The documentation for this class was generated from the following file:

• coor.h

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