28#ifndef _chemistry_molecule_hess_h
29#define _chemistry_molecule_hess_h
37#include <chemistry/molecule/molecule.h>
38#include <chemistry/molecule/coor.h>
DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagon...
Definition hess.h:159
RefSymmSCMatrix cartesian_hessian()
Return the hessian in cartesian coordinates.
DiagMolecularHessian(const Ref< KeyVal > &)
The DiagMolecularHessian KeyVal constructor is used to generate a DiagMolecularHessian object from th...
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on th...
Definition hess.h:130
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
RefSymmSCMatrix cartesian_hessian()
Return the hessian in cartesian coordinates.
GuessMolecularHessian(const Ref< KeyVal > &)
The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian object from ...
The MolecularEnergy abstract class inherits from the Function class.
Definition energy.h:48
MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy wit...
Definition hess.h:47
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
virtual MolecularEnergy * energy() const
This returns a MolecularEnergy object, if used by this specialization.
static RefSCMatrix cartesian_to_symmetry(const Ref< Molecule > &m, Ref< PointGroup > pg=0, Ref< SCMatrixKit > kit=0)
Find transformation matrix from cartesian to symmetry coordinates.
static void write_cartesian_hessian(const char *filename, const Ref< Molecule > &m, const RefSymmSCMatrix &hess)
Write the hessian in a simple text format.
static void read_cartesian_hessian(const char *filename, const Ref< Molecule > &m, const RefSymmSCMatrix &hess)
Read the hessian from a simple text format.
virtual void set_energy(const Ref< MolecularEnergy > &energy)
Some MolecularHessian specializations require a molecular energy object.
MolecularHessian(const Ref< KeyVal > &)
The MolecularHessian KeyVal constructor is used to generate a MolecularHessian derivative object from...
virtual RefSymmSCMatrix cartesian_hessian()=0
Return the cartesian hessian.
ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file.
Definition hess.h:102
RefSymmSCMatrix cartesian_hessian()
Return the hessian in cartesian coordinates.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
ReadMolecularHessian(const Ref< KeyVal > &)
The ReadMolecularHessian KeyVal constructor is used to generate a ReadMolecularHessian object from th...
The RefSCDimension class is a smart pointer to an SCDimension specialization.
Definition dim.h:156
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition matrix.h:135
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition matrix.h:261
A template class that maintains references counts.
Definition ref.h:332
Base class for objects that can save/restore state.
Definition state.h:46
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61