sc::GuessMolecularHessian Class Reference
GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates. More...
#include <chemistry/molecule/deriv.h>
Inheritance diagram for sc::GuessMolecularHessian:
Public Member Functions | |
| GuessMolecularHessian (const Ref< KeyVal > &) | |
| The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian object from the input. More... | |
| GuessMolecularHessian (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 | cartesian_hessian () |
| Return the hessian in cartesian coordinates. | |
 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 &) | |
| RefSCDimension | d3natom () |
| Ref< SCMatrixKit > | matrixkit () const |
| virtual void | set_energy (const Ref< MolecularEnergy > &energy) |
| Some MolecularHessian specializations require a molecular energy object. More... | |
| virtual MolecularEnergy * | energy () const |
| This returns a MolecularEnergy object, if used by this specialization. More... | |
| virtual void | set_desired_accuracy (double acc) |
| Sets the desired accuracy. More... | |
| virtual double | desired_accuracy () const |
| Reports the desired accuracy. More... | |
| bool | desired_accuracy_set_to_default () 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 MPQC__NOEXCEPT |
| 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. | |
| Ref< DescribedClass > | ref () |
| Return this object wrapped up in a Ref smart pointer. More... | |
| Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More... | |
| 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... | |
Protected Attributes | |
| Ref< MolecularCoor > | coor_ |
| 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) |
| 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 &) |
Detailed Description
GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates.
Constructor & Destructor Documentation
◆ GuessMolecularHessian()
The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian object from the input.
It reads the keywords below.
| Keyword | Type | Default | Description |
coor | MolecularCoor | none | This gives the MolecularCoor object that is used to generate the guess hessian. It does not have to be the same MolecularCoor object that is used to optimize the molecule. |
Member Function Documentation
◆ 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::MolecularHessian.
The documentation for this class was generated from the following file:
- src/lib/chemistry/molecule/deriv.h