sc::DiagMolecularHessian Class Reference

DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix. More...

#include <hess.h>

Inheritance diagram for sc::DiagMolecularHessian:

sc::MolecularHessian sc::SavableState sc::DescribedClass sc::RefCount sc::Identity List of all members.

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_

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

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.


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:47 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.