sc_MolEnergyConvergence - Man Page

sc::MolEnergyConvergence

Synopsis

Inherits sc::Convergence.

Public Member Functions

MolEnergyConvergence (StateIn &)
MolEnergyConvergence (const Ref< KeyVal > &)
The KeyVal constructor.
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.
void get_grad (const Ref< Function > &)
Set the current gradient and displacement.
void get_x (const Ref< Function > &)
void set_nextx (const RefSCVector &)
int converged ()
Return nonzero if the optimization has converged.

Public Member Functions inherited from sc::Convergence
Convergence (double tolerance)
Convergence (StateIn &)
Convergence (const Ref< KeyVal > &)
The KeyVal constructor reads the following keywords:
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.
virtual void get_grad (const Ref< Function > &)
Set the current gradient and displacement.
virtual void get_x (const Ref< Function > &)
virtual void set_nextx (const RefSCVector &)
virtual void reset ()
Set the current gradient and displacement to null.
virtual int converged ()
Return nonzero if the optimization has converged.

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 set_defaults ()

Protected Member Functions inherited from sc::Convergence
void check_conv (const char *heading, double val, double bound, int &pass, int &fail)
void set_defaults ()

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_
int cartesian_

Protected Attributes inherited from sc::Convergence
RefSCVector grad_
RefSCVector x_
RefSCVector nextx_
int use_max_disp_
double max_disp_
int use_max_grad_
double max_grad_
int use_rms_disp_
double rms_disp_
int use_rms_grad_
double rms_grad_
int use_graddisp_
double graddisp_

Additional Inherited Members

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 *objectname, const char *keyword=0)

Constructor & Destructor Documentation

sc::MolEnergyConvergence::MolEnergyConvergence (const Ref< KeyVal > &)

The KeyVal constructor. In addition to the keywords read by Convergence, the following keywords are examined:

energy

The MolecularEnergy object. This is required.

cartesian

If true, cartesian displacements and gradients will be compared to the convergence criteria. The default is true.

Member Function Documentation

int sc::MolEnergyConvergence::converged () [virtual]

Return nonzero if the optimization has converged.

Reimplemented from sc::Convergence.

void sc::MolEnergyConvergence::get_grad (const Ref< Function > &) [virtual]

Set the current gradient and displacement.

Reimplemented from sc::Convergence.

void sc::MolEnergyConvergence::get_x (const Ref< Function > &) [virtual]

Reimplemented from sc::Convergence.

void sc::MolEnergyConvergence::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::MolEnergyConvergence::set_nextx (const RefSCVector &) [virtual]

Reimplemented from sc::Convergence.

Author

Generated automatically by Doxygen for MPQC from the source code.

Info

Thu Jan 19 2023 Version 2.3.1 MPQC