sc::FinDispMolecularHessian(3) MPQC sc::FinDispMolecularHessian(3) NAME sc::FinDispMolecularHessian - Computes the molecular hessian by finite dis- placements of gradients. SYNOPSIS #include <fdhess.h> Inherits sc::MolecularHessian. Public Member Functions FinDispMolecularHessian (const Ref< MolecularEnergy > &) FinDispMolecularHessian (const Ref< KeyVal > &) The FinDispMolecularHessian KeyVal constructor is used to generate a FinDispMolecularHessian object from the input. FinDispMolecularHessian (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. 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. 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) Some MolecularHessian specializations require a molecular energy ob- ject. MolecularEnergy * energy () const This returns a MolecularEnergy object, if used by this specialization. Ref< SCMatrixKit > matrixkit () const RefSCDimension d3natom () const Public Member Functions inherited from sc::MolecularHessian MolecularHessian (const Ref< KeyVal > &) The MolecularHessian KeyVal constructor is used to generate a Molecu- larHessian 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. RefSCDimension d3natom () Ref< SCMatrixKit > matrixkit () const virtual RefSymmSCMatrix cartesian_hessian ()=0 Return the cartesian hessian. virtual void set_energy (const Ref< MolecularEnergy > &energy) Some MolecularHessian specializations require a molecular energy ob- ject. virtual MolecularEnergy * energy () const This returns a MolecularEnergy object, if used by this specialization. Public Member Functions inherited from sc::SavableState SavableState & operator= (const SavableState &) void save_state (StateOut &) Save the state of the object as specified by the StateOut object. void save_object_state (StateOut &) This can be used for saving state when the exact type of the object is known for both the save and the restore. virtual void save_vbase_state (StateOut &) Save the virtual bases for the object. virtual 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. Public Member Functions inherited from sc::DescribedClass DescribedClass (const DescribedClass &) DescribedClass & operator= (const DescribedClass &) ClassDesc * class_desc () const throw () This returns the unique pointer to the ClassDesc corresponding to the given type_info object. const char * class_name () const Return the name of the object's exact type. int class_version () const Return the version of the class. virtual void print (std::ostream &=ExEnv::out0()) const Print the object. Public Member Functions inherited from sc::RefCount int lock_ptr () const Lock this object. int unlock_ptr () const Unlock this object. void use_locks (bool inVal) start and stop using locks on this object refcount_t nreference () const Return the reference count. refcount_t reference () Increment the reference count and return the new count. refcount_t dereference () Decrement the reference count and return the new count. int managed () const void unmanage () Turn off the reference counting mechanism for this object. int managed () const Return 1 if the object is managed. Otherwise return 0. Public Member Functions inherited from sc::Identity Identifier identifier () Return the Identifier for this argument. Protected Member Functions 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 Member Functions inherited from sc::SavableState SavableState (const SavableState &) SavableState (StateIn &) Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. Protected Member Functions inherited from sc::RefCount RefCount (const RefCount &) RefCount & operator= (const RefCount &) 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_ Protected Attributes inherited from sc::MolecularHessian Ref< Molecule > mol_ RefSCDimension d3natom_ Ref< SCMatrixKit > matrixkit_ Additional Inherited Members Static Public Member Functions inherited from sc::MolecularHessian 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< Mole- cule > &m, const RefSymmSCMatrix &hess) Write the hessian in a simple text format. static void read_cartesian_hessian (const char *filename, const Ref< Mole- cule > &m, const RefSymmSCMatrix &hess) Read the hessian from a simple text format. Static Public Member Functions inherited from sc::SavableState static void save_state (SavableState *s, StateOut &) static SavableState * restore_state (StateIn &si) Restores objects saved with save_state. static SavableState * key_restore_state (StateIn &si, const char *keyword) Like restore_state, but keyword is used to override values while restoring. static SavableState * dir_restore_state (StateIn &si, const char *object- name, const char *keyword=0) Detailed Description Computes the molecular hessian by finite displacements of gradients. This will use the minimum number of displacements, each in the highest pos- sible point group. Constructor & Destructor Documentation sc::FinDispMolecularHessian::FinDispMolecularHessian (const Ref< KeyVal > &) The FinDispMolecularHessian KeyVal constructor is used to generate a FinD- ispMolecularHessian object from the input. It reads the keywords below. KeywordTypeDefaultDescription energyMolecularEnergynoneThis gives an object which will be used to compute the gradients needed to form the hessian. If this is not specified, the ob- ject using FinDispMolecularHessian will, in some cases, fill it in appro- priately. However, even in these cases, it may be desirable to specify this keyword. For example, this could be used in an optimization to compute fre- quencies using a lower level of theory. debugbooleanfalseIf true, print out debugging information. point_groupPointGroupnoneThe point group to use for generating the dis- placements. restartbooleantrueIf true, and a checkpoint file exists, restart from that file. restart_filestring basename.ckpt.hessThe name of the file where checkpoint information is written to or read from. checkpointbooleantrueIf true, checkpoint intermediate data. only_totally_symmetricbooleanfalse If true, only follow totally symmetric displacments. The hessian will not be complete, but it has enough informa- tion to use it in a geometry optimization. eliminate_cubic_termsbooleantrueIf true, then cubic terms will be elimi- nated. This requires that two displacements are done for each totally sym- metric coordinate, rather than one. Setting this to false will reduce the accuracy, but the results will still probably be accurate enough for a geometry optimization. do_null_displacementbooleantrueRun the calculation at the given geometry as well. displacementdouble1.0e-2The size of the displacement in Bohr. gradient_accuracydouble<td>displacement / 1000The accuracy to which the gradients will be computed. Member Function Documentation RefSymmSCMatrix sc::FinDispMolecularHessian::cartesian_hessian () [virtual] This returns the cartesian hessian. If it has not yet been computed, it will be computed by finite displacements. Implements sc::MolecularHessian. MolecularEnergy * sc::FinDispMolecularHessian::energy () const [virtual] This returns a MolecularEnergy object, if used by this specialization. Oth- erwise null is returned. Reimplemented from sc::MolecularHessian. 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. void sc::FinDispMolecularHessian::set_energy (const Ref< MolecularEnergy > & energy) [virtual] Some MolecularHessian specializations require a molecular energy object. The default implementations of this ignores the argument. Reimplemented from sc::MolecularHessian. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Thu Sep 3 2026 sc::FinDispMolecularHessian(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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