sc::PsiSpinFreeRDMOne Class Reference

PsiSpinFreeRDMOne is a spin-free 1-RDM from a PsiWavefunction. More...

#include <chemistry/qc/psi/psirdm.h>

Inheritance diagram for sc::PsiSpinFreeRDMOne:

Public Member Functions
	PsiSpinFreeRDMOne (const Ref< KeyVal > &kv)
	A KeyVal constructor is used to generate a PsiRDMOne object from the input.
	PsiSpinFreeRDMOne (StateIn &si)
	PsiSpinFreeRDMOne (const Ref< PsiWavefunction > &wfn)
void	save_data_state (StateOut &so)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
Ref< OrbitalSpace >	orbs () const
	the orbital space of spincase s in which the density is reported
RefSymmSCMatrix	scmat () const
	full density matrix, can be used for RDM of any rank
Public Member Functions inherited from sc::SpinFreeRDM< One >
	SpinFreeRDM (const Ref< KeyVal > &kv)
	A KeyVal constructor is used to generate a SpinFreeRDM<R> object from the input.
	SpinFreeRDM (StateIn &si)
	SpinFreeRDM (const Ref< Wavefunction > &wfn)
void	save_data_state (StateOut &so)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
virtual void	obsolete ()
	Marks all results as being out of date.
Ref< Wavefunction >	wfn () const
	the corresponding Wavefunction
virtual void	compute ()
	Recompute at least the results that have compute true and are not already computed.
virtual size_t	ndim () const
	bra/ket dimension
virtual const double *	obtain_block (spincase spin, size_t bra) const
	returns the ket block for the given bra index
virtual void	release_block (spincase spin, size_t bra, double *) const
	releases the ket block
virtual const Ref< DistArray4 > &	da4 () const
	should only be used for R=2
virtual Ref< SpinFreeRDM< static_cast< Rank >(R-1) > >	rdm_m_1 () const
	RDM of rank decreased by 1.
Public Member Functions inherited from sc::Compute
virtual bool	throw_if_tolerance_exceeded () 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.
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.
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.
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.
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.
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
	Return 1 if the object is managed. Otherwise return 0.

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)
Protected Member Functions inherited from sc::Compute
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 inherited from sc::SpinFreeRDM< One >
RefSymmSCMatrix	scmat_
Ref< DistArray4 >	da4_

Detailed Description

PsiSpinFreeRDMOne is a spin-free 1-RDM from a PsiWavefunction.

Constructor & Destructor Documentation

PsiSpinFreeRDMOne()

sc::PsiSpinFreeRDMOne::PsiSpinFreeRDMOne

(

const Ref< KeyVal > &

kv

)

A KeyVal constructor is used to generate a PsiRDMOne object from the input.

The full list of keywords that are accepted is below.

Keyword	Type	Default	Description
wfn	PsiWavefunction	none	the PsiWavefunction object

Member Function Documentation

orbs()

Ref< OrbitalSpace > sc::PsiSpinFreeRDMOne::orbs ( ) const

virtual

the orbital space of spincase s in which the density is reported

Implements sc::SpinFreeRDM< One >.

save_data_state()

void sc::PsiSpinFreeRDMOne::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.

scmat()

RefSymmSCMatrix sc::PsiSpinFreeRDMOne::scmat ( ) const

virtual

full density matrix, can be used for RDM of any rank

Reimplemented from sc::SpinFreeRDM< One >.

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

• src/lib/chemistry/qc/psi/psirdm.h