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sc::DiagMolecularHessian(3) MPQC sc::DiagMolecularHessian(3)
NAME
sc::DiagMolecularHessian - DiagMolecularHessian is an implementation of
MolecularHessian that returns a hessian that is a diagonal matrix.
SYNOPSIS
#include <hess.h>
Inherits sc::MolecularHessian.
Public Member Functions
DiagMolecularHessian (const Ref< KeyVal > &)
The DiagMolecularHessian KeyVal constructor is used to generate a
DiagMolecularHessian object from the input.
DiagMolecularHessian (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
double diag_
Additional Inherited Members
Detailed Description
DiagMolecularHessian is an implementation of MolecularHessian that
returns a hessian that is a diagonal matrix.
Constructor & Destructor Documentation
sc::DiagMolecularHessian::DiagMolecularHessian (const Ref< KeyVal > &)
The DiagMolecularHessian KeyVal constructor is used to generate a
DiagMolecularHessian object from the input. It reads the keywords
below.
KeywordTypeDefaultDescription diagdouble1.0Specifies the diagonal
elements of the hessian.
Member Function Documentation
void sc::DiagMolecularHessian::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::DiagMolecularHessian(3)
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