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.

virtual void init ()

Initializes the dimensions.

RefSCDimension dim_

Given an Hessian, return the inverse of that hessian.

For singular matrices this should return the generalized inverse.

Implements sc::MolecularCoor.

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.

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.

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.

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.

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.

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.