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sc::RedundMolecularCoor(3) MPQC sc::RedundMolecularCoor(3)
NAME
sc::RedundMolecularCoor - The RedundMolecularCoor class provides a
redundant set of simple internal coordinates.
SYNOPSIS
#include <coor.h>
Inherits sc::IntMolecularCoor.
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
Detailed Description
The RedundMolecularCoor class provides a redundant set of simple
internal coordinates.
Member Function Documentation
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::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.
Author
Generated automatically by Doxygen for MPQC from the source code.
Version 2.3.1 Fri Feb 19 2016 sc::RedundMolecularCoor(3)
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