Public Member Functions¶

RedundMolecularCoor (Ref< Molecule > &mol)
RedundMolecularCoor (StateIn &)
RedundMolecularCoor (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. void form_coordinates (int keep_variable=0)
Actually form the variable and constant internal coordinates from the simple internal coordinates. void guess_hessian (RefSymmSCMatrix &hessian)
Form the approximate hessian. RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &)
Invert the hessian.

Additional Inherited Members¶

void sc::RedundMolecularCoor::form_coordinates (int keep_variable = 0) [virtual]¶

Actually form the variable and constant internal coordinates from the simple internal coordinates.

Implements sc::IntMolecularCoor.

void sc::RedundMolecularCoor::guess_hessian (RefSymmSCMatrix & hessian) [virtual]¶

Form the approximate hessian.

Implements sc::MolecularCoor.

RefSymmSCMatrix sc::RedundMolecularCoor::inverse_hessian (RefSymmSCMatrix &) [virtual]¶

Invert the hessian.

Implements sc::MolecularCoor.

void sc::RedundMolecularCoor::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::IntMolecularCoor.