Enter your search terms GNU-Darwin Web Submit search form

sc::MolecularEnergy Class Reference The MolecularEnergy abstract class inherits from the Function class. More... #include <energy.h> Inheritance diagram for sc::MolecularEnergy: [legend]Collaboration diagram for sc::MolecularEnergy: [legend]List of all members. Public Methods   MolecularEnergy (const MolecularEnergy &)   MolecularEnergy (const Ref< KeyVal > &)   The KeyVal constructor. More...   MolecularEnergy (StateIn &)   ~MolecularEnergy () 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... MolecularEnergy &  operator= (const MolecularEnergy &) virtual double  energy ()   A wrapper around value();. virtual Ref< Molecule >  molecule () const virtual RefSCDimension  moldim () const void  guess_hessian (RefSymmSCMatrix &)   Compute a quick, approximate hessian. RefSymmSCMatrix  inverse_hessian (RefSymmSCMatrix &) RefSymmSCMatrix  hessian ()   If a molecule hessian object is given, it will be used to provide a hessian. int  hessian_implemented () const void  set_x (const RefSCVector &)   Set and retrieve the coordinate values. RefSCVector  get_cartesian_x ()   Return the cartesian coordinates. RefSCVector  get_cartesian_gradient ()   Return the cartesian gradient. RefSymmSCMatrix  get_cartesian_hessian ()   Return the cartesian hessian. Ref< MolecularCoor >  molecularcoor () virtual void  symmetry_changed ()   Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy. Ref< NonlinearTransform >  change_coordinates ()   An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. More... void  print_natom_3 (const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const   Nicely print n x 3 data that are stored in a vector. void  print_natom_3 (double **, const char *t=0, std::ostream &o=ExEnv::out0()) const void  print_natom_3 (double *, const char *t=0, std::ostream &o=ExEnv::out0()) const virtual void  print (std::ostream &=ExEnv::out0()) const   Print information about the object. Protected Methods void  failure (const char *) virtual void  set_energy (double)   This is just a wrapper around set_value(). virtual void  set_gradient (RefSCVector &)   These are passed gradients and hessian in cartesian coordinates. More... virtual void  set_hessian (RefSymmSCMatrix &) void  x_to_molecule () void  molecule_to_x () Protected Attributes Ref< PointGroup >  initial_pg_ int  print_molecule_when_changed_ Detailed Description The MolecularEnergy abstract class inherits from the Function class. It computes the energy of the molecule as a function of the geometry. The coordinate system used can be either internal or cartesian. Constructor & Destructor Documentation sc::MolecularEnergy::MolecularEnergy (  const Ref< KeyVal > &    )    The KeyVal constructor. molecule A Molecule object. There is no default. coor A MolecularCoor object that describes the coordinates. If this is not given cartesian coordinates will be used. For convenience, two keywords needed by the MolecularCoor object are automatically provided: natom3 and matrixkit. value_accuracy Sets the accuracy to which values are computed. The default is 1.0e-6 atomic units. gradient_accuracy Sets the accuracy to which gradients are computed. The default is 1.0e-6 atomic units. hessian_accuracy Sets the accuracy to which hessians are computed. The default is 1.0e-4 atomic units. print_molecule_when_changed If true, then whenever the molecule's coordinates are updated they will be printed. The default is true. Member Function Documentation Ref<NonlinearTransform> sc::MolecularEnergy::change_coordinates (    )  [virtual]   An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. A return value of 0 means the coordinates were not changed. Otherwise, a transform object to the new coordinate system is return. The function object applies the transform to any objects it contains. This will obsolete the function data. Reimplemented from sc::Function. void sc::MolecularEnergy::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::Function. Reimplemented in sc::MBPT2. virtual void sc::MolecularEnergy::set_gradient (  RefSCVector &    )  [protected, virtual]   These are passed gradients and hessian in cartesian coordinates. The gradient and hessian in internal coordinates are computed. Reimplemented from sc::Function. The documentation for this class was generated from the following file: energy.h