28 #ifndef _chemistry_molecule_hess_h 29 #define _chemistry_molecule_hess_h 37 #include <chemistry/molecule/molecule.h> 38 #include <chemistry/molecule/coor.h> 42 class MolecularEnergy;
virtual RefSymmSCMatrix cartesian_hessian()=0
Return the cartesian hessian.
DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagon...
Definition: hess.h:159
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.
Serializes objects that derive from SavableState.
Definition: stateout.h:61
The MolecularEnergy abstract class inherits from the Function class.
Definition: energy.h:48
virtual MolecularEnergy * energy() const
This returns a MolecularEnergy object, if used by this specialization.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
A template class that maintains references counts.
Definition: ref.h:332
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization. ...
Definition: matrix.h:261
static void write_cartesian_hessian(const char *filename, const Ref< Molecule > &m, const RefSymmSCMatrix &hess)
Write the hessian in a simple text format.
ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file...
Definition: hess.h:102
The RefSCDimension class is a smart pointer to an SCDimension specialization.
Definition: dim.h:156
MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy wit...
Definition: hess.h:47
Restores objects that derive from SavableState.
Definition: statein.h:70
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition: matrix.h:135
static void read_cartesian_hessian(const char *filename, const Ref< Molecule > &m, const RefSymmSCMatrix &hess)
Read the hessian from a simple text format.
Base class for objects that can save/restore state.
Definition: state.h:46
GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on th...
Definition: hess.h:130
virtual void set_energy(const Ref< MolecularEnergy > &energy)
Some MolecularHessian specializations require a molecular energy object.