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:

sc::MolecularCoor sc::SavableState sc::DescribedClass sc::RefCount sc::Identity 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_

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::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_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_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 ( 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_cartesian ( RefSymmSCMatrix cartesian,
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_internal ( RefSymmSCMatrix internal,
RefSymmSCMatrix cartesian 
) [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.

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.


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:47 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.