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 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.

Author

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Version 2.3.1 15 Mar 2008 sc::CartMolecularCoor(3)