MPQC  3.0.0-alpha
sc::MolEnergyConvergence Class Reference
Inheritance diagram for sc::MolEnergyConvergence:
sc::Convergence sc::SavableState sc::DescribedClass sc::RefCount

Public Member Functions

 MolEnergyConvergence (StateIn &)
 
 MolEnergyConvergence (const Ref< KeyVal > &)
 The KeyVal constructor. More...
 
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...
 
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.
 
void print (std::ostream &=ExEnv::out0()) const
 Print the object.
 
- Public Member Functions inherited from sc::Convergence
 Convergence (double tolerance)
 
 Convergence (StateIn &)
 
 Convergence (const Ref< KeyVal > &)
 The KeyVal constructor reads the following keywords: More...
 
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...
 
virtual void reset ()
 Set the current gradient and displacement to null.
 
void print (std::ostream &=ExEnv::out0()) const
 Print the object.
 
- Public Member Functions inherited from sc::SavableState
SavableStateoperator= (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 &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_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.
 
Ref< DescribedClassref ()
 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 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. More...
 
- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 

Protected Attributes

Ref< MolecularEnergymole_
 
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 SavableStaterestore_state (StateIn &si)
 Restores objects saved with save_state. More...
 
static SavableStatekey_restore_state (StateIn &si, const char *keyword)
 Like restore_state, but keyword is used to override values while restoring.
 
static SavableStatedir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)
 

Constructor & Destructor Documentation

◆ MolEnergyConvergence()

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

◆ save_data_state()

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.


The documentation for this class was generated from the following file:

Generated at Sun Jan 26 2020 23:24:07 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.