sc::SumAccumH Class Reference

This specialization of AccumHNull does nothing. More...

#include <chemistry/qc/wfn/accum.h>

Inheritance diagram for sc::SumAccumH:

Public Member Functions
	SumAccumH (StateIn &)
	SumAccumH (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	init (const Ref< Wavefunction > &)
	Sets the current Wavefunction. More...
void	accum (const RefSymmSCMatrix &h)
	Sum the contribution from this object into h.
void	done ()
	Should be called after we are finished with this AccumH. More...
double	e ()
	Returns the scalar contribution to the energy. More...
Public Member Functions inherited from sc::AccumH
	AccumH (StateIn &)
	AccumH (const Ref< KeyVal > &)
	The KeyVal constructor. More...
virtual void	print_summary ()
	Print information about the contribution.
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
int	n_
Ref< AccumH > *	accums_
Protected Attributes inherited from sc::AccumH
Ref< Wavefunction >	wfn_

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. 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

This specialization of AccumHNull does nothing.

Sums the results of several AccumH objects.

Constructor & Destructor Documentation

SumAccumH()

sc::SumAccumH::SumAccumH

(

const Ref< KeyVal > &

)

The KeyVal constructor.

accums

This gives an array of AccumH objects that are each called to obtain the total contribution.

Member Function Documentation

done()

void sc::SumAccumH::done ( )

virtual

Should be called after we are finished with this AccumH.

The reference to current Wavefunction object will be removed, and accum cannot be called until another init call is made.

Reimplemented from sc::AccumH.

e()

double sc::SumAccumH::e ( )

virtual

Returns the scalar contribution to the energy.

Available only after accum is called.

Reimplemented from sc::AccumH.

init()

void sc::SumAccumH::init ( const Ref< Wavefunction > &  )

virtual

Sets the current Wavefunction.

This is needed if the contribution depends on the current Wavefunction. This would override a Wavefunction givin in the KeyVal CTOR.

Reimplemented from sc::AccumH.

save_data_state()

void sc::SumAccumH::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::AccumH.

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

• src/lib/chemistry/qc/wfn/accum.h