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sc::RedundMolecularCoor(3) MPQC sc::RedundMolecularCoor(3)

sc::RedundMolecularCoor - The RedundMolecularCoor class provides a redundant set of simple internal coordinates.

#include <coor.h>

Inherits sc::IntMolecularCoor.


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.

The RedundMolecularCoor class provides a redundant set of simple internal coordinates.

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

Implements sc::IntMolecularCoor.

Form the approximate hessian.

Implements sc::MolecularCoor.

Invert the hessian.

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::IntMolecularCoor.

Generated automatically by Doxygen for MPQC from the source code.
Tue Jun 7 2022 Version 2.3.1
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