NAME

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

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

RefSymmSCMatrix sc::ReadMolecularHessian::cartesian_hessian () [virtual]

Return the hessian in cartesian coordinates.

Implements sc::MolecularHessian.

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

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