NAME

sc::GuessMolecularHessian - GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates.

SYNOPSIS

#include <hess.h>

Inherits sc::MolecularHessian.

Public Member Functions

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

Ref< MolecularCoor > coor_

Additional Inherited Members

Detailed Description

GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates.

Constructor & Destructor Documentation

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

The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian object from the input. It reads the keywords below.

KeywordTypeDefaultDescription coorMolecularCoornoneThis gives the MolecularCoor object that is used to generate the guess hessian. It does not have to be the same MolecularCoor object that is used to optimize the molecule.

Member Function Documentation

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

Return the hessian in cartesian coordinates.

Implements sc::MolecularHessian.

void sc::GuessMolecularHessian::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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