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::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 (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_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 & 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.
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.
Author
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