sc::MolecularHessian - MolecularHessian is an abstract class that computes a molecule's second

       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                                    Sun Oct 4 2020                          sc::MolecularHessian(3)

sc::MolecularHessian::MolecularHessian(constRef<KeyVal>&)
       The MolecularHessianKeyVal constructor is used to generate a MolecularHessian derivative object from the
       input. It reads the keywords below.

       KeywordTypeDefaultDescription moleculeMoleculenoneThe Molecule object.

MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with
       respect to changes in the nuclear coordinates.

virtualMolecularEnergy*sc::MolecularHessian::energy()const[virtual]
       This returns a MolecularEnergy object, if used by this specialization. Otherwise null is returned.

       Reimplemented in sc::FinDispMolecularHessian.

   voidsc::MolecularHessian::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::SavableState.

       Reimplemented in sc::DiagMolecularHessian, sc::GuessMolecularHessian, and sc::ReadMolecularHessian.

   virtualvoidsc::MolecularHessian::set_energy(constRef<MolecularEnergy>&energy)[virtual]
       Some MolecularHessian specializations require a molecular energy object. The default implementations of
       this ignores the argument.

       Reimplemented in sc::FinDispMolecularHessian.

       sc::MolecularHessian - MolecularHessian is an abstract class that computes a molecule's second
       derivatives of the energy with respect to changes in the nuclear coordinates.

       #include <hess.h>

       Inherits sc::SavableState.

       Inherited by sc::DiagMolecularHessian, sc::FinDispMolecularHessian, sc::GuessMolecularHessian, and
       sc::ReadMolecularHessian.

   PublicMemberFunctionsMolecularHessian (const Ref< KeyVal > &)
           The MolecularHessianKeyVal constructor is used to generate a MolecularHessian derivative object from
           the input.
       MolecularHessian (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.
       RefSCDimensiond3natom ()
       Ref< SCMatrixKit > matrixkit () const
       virtual RefSymmSCMatrixcartesian_hessian ()=0
           Return the cartesian hessian.
       virtual void set_energy (const Ref< MolecularEnergy > &energy)
           Some MolecularHessian specializations require a molecular energy object.
       virtual MolecularEnergy * energy () const
           This returns a MolecularEnergy object, if used by this specialization.

   StaticPublicMemberFunctions
       static RefSCMatrixcartesian_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.

   ProtectedAttributesRef< Molecule > mol_RefSCDimensiond3natom_Ref< SCMatrixKit > matrixkit_AdditionalInheritedMembers