| 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.
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| Fri Dec 2 2022 | Version 2.3.1 |