Computes the molecular hessian by finite displacements of gradients. More...
#include <fdhess.h>
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. More... | |
| 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. 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) |
| Some MolecularHessian specializations require a molecular energy object. More... | |
| MolecularEnergy * | energy () const |
| This returns a MolecularEnergy object, if used by this specialization. More... | |
| 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 MolecularHessian derivative object from the input. More... | |
| 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. More... | |
| RefSCDimension | d3natom () |
| Ref< SCMatrixKit > | matrixkit () const |
| 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. More... | |
| 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. More... | |
| virtual void | save_vbase_state (StateOut &) |
| Save the virtual bases for the object. More... | |
| 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. More... | |
| 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. More... | |
| 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. More... | |
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. More... | |
| 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< 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. | |
| 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. More... | |
| 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 *objectname, 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 possible point group.
Constructor & Destructor Documentation
◆ FinDispMolecularHessian()
The FinDispMolecularHessian KeyVal constructor is used to generate a FinDispMolecularHessian object from the input.
It reads the keywords below.
| Keyword | Type | Default | Description |
energy | MolecularEnergy | none | This gives an object which will be used to compute the gradients needed to form the hessian. If this is not specified, the object using FinDispMolecularHessian will, in some cases, fill it in appropriately. However, even in these cases, it may be desirable to specify this keyword. For example, this could be used in an optimization to compute frequencies using a lower level of theory. |
debug | boolean | false | If true, print out debugging information. |
point_group | PointGroup | none | The point group to use for generating the displacements. |
restart | boolean | true | If true, and a checkpoint file exists, restart from that file. |
restart_file | string | basename.ckpt.hess | The name of the file where checkpoint information is written to or read from. |
checkpoint | boolean | true | If true, checkpoint intermediate data. |
only_totally_symmetric | boolean | false | If true, only follow totally symmetric displacments. The hessian will not be complete, but it has enough information to use it in a geometry optimization. |
eliminate_cubic_terms | boolean | true | If true, then cubic terms will be eliminated. This requires that two displacements are done for each totally symmetric 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_displacement | boolean | true | Run the calculation at the given geometry as well. |
displacement | double | 1.0e-2 | The size of the displacement in Bohr. |
gradient_accuracy | double | displacement / 1000 | The accuracy to which the gradients will be computed. |
Member Function Documentation
◆ 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.
◆ energy()
|
virtual |
This returns a MolecularEnergy object, if used by this specialization.
Otherwise null is returned.
Reimplemented from sc::MolecularHessian.
◆ save_data_state()
|
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.
◆ set_energy()
|
virtual |
Some MolecularHessian specializations require a molecular energy object.
The default implementations of this ignores the argument.
Reimplemented from sc::MolecularHessian.
The documentation for this class was generated from the following file: