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sc::GuessMolecularHessian(3) MPQC sc::GuessMolecularHessian(3)
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
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
Generated automatically by Doxygen for MPQC from the source code.
Version 2.3.1 Fri Feb 19 2016 sc::GuessMolecularHessian(3)
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