sc::ReadMolecularHessian Class Reference

ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file. More...

#include <hess.h>

Inheritance diagram for sc::ReadMolecularHessian:
sc::MolecularHessian sc::SavableState sc::DescribedClass sc::RefCount sc::Identity

List of all members.

Public Member Functions

 ReadMolecularHessian (const Ref< KeyVal > &)
 The ReadMolecularHessian KeyVal constructor is used to generate a ReadMolecularHessian object from the input.
 ReadMolecularHessian (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

char * filename_

Detailed Description

ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file.


Constructor & Destructor Documentation

sc::ReadMolecularHessian::ReadMolecularHessian ( const Ref< KeyVal > &   ) 

The ReadMolecularHessian KeyVal constructor is used to generate a ReadMolecularHessian object from the input.

It reads the keywords below.

Keyword

Type

Default

Description

filename

string

basename .hess

The name of the file from which the hessian is read.


Member Function Documentation

void sc::ReadMolecularHessian::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 Sat Jan 9 06:55:42 2010 for MPQC 2.3.1 using the documentation package Doxygen 1.6.1.