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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 CartMolecularCoor:

MolecularCoor SavableState DescribedClass RefCount Identity List of all members.

Public Methods

 CartMolecularCoor (Ref< Molecule > &mol)
 CartMolecularCoor (StateIn &)
 CartMolecularCoor (const Ref< KeyVal > &)
 The KeyVal constructor.

virtual ~CartMolecularCoor ()
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. More...

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. More...

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''. More...

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''. More...

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

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

virtual void print (std::ostream &=ExEnv::out()) const
 Print the coordinate.

virtual void print_simples (std::ostream &=ExEnv::out()) 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. More...


Protected Methods

virtual void init ()
 Initializes the dimensions.


Protected Attributes

RefSCDimension dim_

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 CartMolecularCoor::inverse_hessian RefSymmSCMatrix   [virtual]
 

Given an Hessian, return the inverse of that hessian.

For singular matrices this should return the generalized inverse.

Implements MolecularCoor.

void 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 MolecularCoor.

virtual int 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 MolecularCoor.

virtual int 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 MolecularCoor.

virtual int 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 MolecularCoor.

virtual int 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 MolecularCoor.

virtual int 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 MolecularCoor.


The documentation for this class was generated from the following file:
Generated at Sat Nov 9 12:43:31 2002 for MPQC 2.0.4 using the documentation package Doxygen 1.2.15.