sc_DiagMolecularHessian3
Diagmolecularhessian is an implementation of molecularhessian that returns a hessian that is a diagonal matrix.
Usage
#include <hess.h>
Inherits sc::MolecularHessian.
Public Member Functions
DiagMolecularHessian (const Ref< KeyVal > &)
The DiagMolecularHessian KeyVal constructor is used to generate a DiagMolecularHessian object from the input. DiagMolecularHessian (StateIn &)
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. RefSymmSCMatrix cartesian_hessian ()
Return the hessian in cartesian coordinates.
Protected Attributes
double diag_
Additional Inherited Members
Detailed Description
DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix.
Constructor & Destructor Documentation
sc::DiagMolecularHessian::DiagMolecularHessian (const Ref< KeyVal > &)
The DiagMolecularHessian KeyVal constructor is used to generate a DiagMolecularHessian object from the input. It reads the keywords below.
KeywordTypeDefaultDescription diagdouble1.0Specifies the diagonal elements of the hessian.
Member Function Documentation
RefSymmSCMatrix sc::DiagMolecularHessian::cartesian_hessian () [virtual]
Return the hessian in cartesian coordinates.
Implements sc::MolecularHessian.
void sc::DiagMolecularHessian::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::MolecularHessian.
Releases
5 releases since Debian 4.0 (Etch); the text changed 4 times.