sc::ReadMolecularHessian Class Reference

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

#include <chemistry/molecule/hess.h>

Inheritance diagram for sc::ReadMolecularHessian:

[legend]

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
std::string	filename_

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Detailed Description

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

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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.

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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.

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The documentation for this class was generated from the following file:

• src/lib/chemistry/molecule/hess.h