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_
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.