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Man Pages


Manual Reference Pages  -  SC_READMOLECULARHESSIAN (3)

NAME

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

CONTENTS

Synopsis

SYNOPSIS

#include <hess.h>

Inherits sc::MolecularHessian.

    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_

    Additional Inherited Members

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.

KeywordTypeDefaultDescription filenamestringbasename .hessThe 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.

Author

Generated automatically by Doxygen for MPQC from the source code.

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Version 2.3.1 SC::READMOLECULARHESSIAN (3) Sun Apr 3 2016

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