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sc::FinDispMolecularHessian Class Reference Computes the molecular hessian by finite displacements of gradients. More... #include <fdhess.h> Inheritance diagram for sc::FinDispMolecularHessian: [legend]Collaboration diagram for sc::FinDispMolecularHessian: [legend]List of all members. Public Methods   FinDispMolecularHessian (const Ref< MolecularEnergy > &)   FinDispMolecularHessian (const Ref< KeyVal > &)   FinDispMolecularHessian (StateIn &)   ~FinDispMolecularHessian () 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. More... RefSymmSCMatrix  compute_hessian_from_gradients ()   These members are used to compute a cartesian hessian from gradients at finite displacements. int  ndisplace () const int  ndisplacements_done () const RefSCMatrix  displacements (int irrep) const void  displace (int disp) void  original_geometry () void  set_gradient (int disp, const RefSCVector &grad) void  checkpoint_displacements (StateOut &) void  restore_displacements (StateIn &) RefSymmSCMatrix  cartesian_hessian ()   This returns the cartesian hessian. More... void  set_checkpoint (int c)   Set checkpoint option. int  checkpoint () const   Return the current value of the checkpoint option. void  set_energy (const Ref< MolecularEnergy > &energy) MolecularEnergy *  energy () const Ref< SCMatrixKit >  matrixkit () const RefSCDimension  d3natom () const Protected Methods void  get_disp (int disp, int &irrep, int &index, double &coef) void  do_hess_for_irrep (int irrep, const RefSymmSCMatrix &dhessian, const RefSymmSCMatrix &xhessian) void  init () void  restart () Protected Attributes Ref< MolecularEnergy >  mole_ Ref< PointGroup >  displacement_point_group_ Ref< PointGroup >  original_point_group_ RefSCVector  original_geometry_ double  disp_ double  accuracy_ int  ndisp_ int  nirrep_ int  restart_ char *  restart_file_ int  checkpoint_ char *  checkpoint_file_ int  only_totally_symmetric_ int  eliminate_cubic_terms_ int  do_null_displacement_ int  debug_ RefSCMatrix  symbasis_ RefSCVector *  gradients_ Detailed Description Computes the molecular hessian by finite displacements of gradients. Member Function Documentation RefSymmSCMatrix sc::FinDispMolecularHessian::cartesian_hessian (    )    This returns the cartesian hessian. If it has not yet been computed, it will be computed by finite displacements. void sc::FinDispMolecularHessian::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. The documentation for this class was generated from the following file: fdhess.h