PopulatedOrbitalSpace is an OrbitalSpace populated with a density. More...

#include <chemistry/qc/nbody/ref.h>

Inheritance diagram for sc::PopulatedOrbitalSpace:

Public Member Functions
	PopulatedOrbitalSpace (const Ref< OrbitalSpaceRegistry > &oreg, SpinCase1 spin, const Ref< GaussianBasisSet > &bs, const Ref< Integral > &integral, const RefSCMatrix &coefs, const std::vector< double > &occs, const std::vector< ParticleHoleOrbitalAttributes > &active, const RefDiagSCMatrix &energies, bool eorder_increasing=true, Ref< OrbitalSpace > vbs=0, Ref< FockBuildRuntime > fbrun=0)

	PopulatedOrbitalSpace (StateIn &si)

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. More...

const Ref< OrbitalSpaceRegistry > &	orbital_registry () 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...

Static Public Member Functions
static double	zero_occupancy ()
	an orbital is occupied if its occupancy is greater than this

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)

OrbitalSpace accessors
These access the OrbitalSpace and its subspaces. Occupied/unoccupied subspaces are decided by `occs` and `zero_occupancy()`.
const Ref< OrbitalSpace > &	orbs_sb () const

const Ref< OrbitalSpace > &	orbs () const

const Ref< OrbitalSpace > &	occ_sb () const

const Ref< OrbitalSpace > &	occ () const

const Ref< OrbitalSpace > &	occ_act_sb () const

const Ref< OrbitalSpace > &	occ_act () const

const Ref< OrbitalSpace > &	occ_frz_sb () const

const Ref< OrbitalSpace > &	occ_frz () const

const Ref< OrbitalSpace > &	uocc_sb () const

const Ref< OrbitalSpace > &	uocc () const

const Ref< OrbitalSpace > &	uocc_act_sb () const

const Ref< OrbitalSpace > &	uocc_act () const

Additional Inherited Members
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

PopulatedOrbitalSpace is an OrbitalSpace populated with a density.

It holds OrbitalSpaces representing subsets of the OrbitalSpace, for example, corresponding to various occupancies, or involved/not involved in correlation treatment.

Constructor & Destructor Documentation

◆ PopulatedOrbitalSpace()

sc::PopulatedOrbitalSpace::PopulatedOrbitalSpace	(	const Ref< OrbitalSpaceRegistry > &	oreg,
		SpinCase1	spin,
		const Ref< GaussianBasisSet > &	bs,
		const Ref< Integral > &	integral,
		const RefSCMatrix &	coefs,
		const std::vector< double > &	occs,
		const std::vector< ParticleHoleOrbitalAttributes > &	active,
		const RefDiagSCMatrix &	energies,
		bool	eorder_increasing = `true`,
		Ref< OrbitalSpace >	vbs = `0`,
		Ref< FockBuildRuntime >	fbrun = `0`
	)

Parameters

oreg	an OrbitalSpaceRegistry object that will know of the computed spaces
spin	spincase attributed to the OrbitalSpace and its subspaces
bs	basis set
integral	Integral factory used to support coefficients
coefs	coefficients of orbitals expanded in basis (AO by MO matrix), the MO dimension blocked by symmetry
occs	specifies occupancies of the orbitals specified by coefs
active	the mask used to exclude orbitals from correlation treatment (active[i] == false means i will be frozen)
energies	orbital energies.
eorder_increasing	if true/false, energy-ordered spaces will be in the order of increasing/decreasing energies
vbs	OrbitalSpace that represents the unoccupied orbitals. The default is 0, which means to use empty orbitals from coefs.
fbrun	the FockBuildRuntime object used to compute Fock matrices. if vbs != 0, fbrun must be specified.

Member Function Documentation

◆ occ()

const Ref<OrbitalSpace>& sc::PopulatedOrbitalSpace::occ ( ) const

inline

Returns: energy-ordered occupied orbitals

◆ occ_act()

const Ref<OrbitalSpace>& sc::PopulatedOrbitalSpace::occ_act ( ) const

inline

Returns: energy-ordered active occupied orbitals

◆ occ_act_sb()

const Ref<OrbitalSpace>& sc::PopulatedOrbitalSpace::occ_act_sb ( ) const

inline

Returns: symmetry-blocked active (as in `‘participating in correlation treatment’') occupied orbitals

◆ occ_frz()

const Ref<OrbitalSpace>& sc::PopulatedOrbitalSpace::occ_frz ( ) const

inline

Returns: energy-ordered inactive occupied orbitals

◆ occ_frz_sb()

const Ref<OrbitalSpace>& sc::PopulatedOrbitalSpace::occ_frz_sb ( ) const

inline

Returns: symmetry-blocked frozen (as in `‘not participating in correlation treatment’', or inactive) occupied orbitals

◆ occ_sb()

const Ref<OrbitalSpace>& sc::PopulatedOrbitalSpace::occ_sb ( ) const

inline

Returns: symmetry-blocked occupied orbitals

◆ orbital_registry()

const Ref<OrbitalSpaceRegistry>& sc::PopulatedOrbitalSpace::orbital_registry ( ) const

inline

Returns: the OrbitalSpaceRegistry object that keeps this OrbitalSpace and its subspaces

◆ orbs()

const Ref<OrbitalSpace>& sc::PopulatedOrbitalSpace::orbs ( ) const

inline

Returns: energy-ordered orbitals, see eorder_increasing

◆ orbs_sb()

const Ref<OrbitalSpace>& sc::PopulatedOrbitalSpace::orbs_sb ( ) const

inline

Returns: symmetry-blocked orbitals

◆ save_data_state()

void sc::PopulatedOrbitalSpace::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.

◆ uocc()

const Ref<OrbitalSpace>& sc::PopulatedOrbitalSpace::uocc ( ) const

inline

Returns: energy-ordered unoccupied orbitals

◆ uocc_act()

const Ref<OrbitalSpace>& sc::PopulatedOrbitalSpace::uocc_act ( ) const

inline

Returns: energy-ordered active unoccupied orbitals

◆ uocc_act_sb()

const Ref<OrbitalSpace>& sc::PopulatedOrbitalSpace::uocc_act_sb ( ) const

inline

Returns: symmetry-blocked active unoccupied orbitals

◆ uocc_sb()

const Ref<OrbitalSpace>& sc::PopulatedOrbitalSpace::uocc_sb ( ) const

inline

Returns: symmetry-blocked unoccupied orbitals

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

src/lib/chemistry/qc/nbody/ref.h

Public Member Functions

Static Public Member Functions

OrbitalSpace accessors

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ PopulatedOrbitalSpace()

Member Function Documentation

◆ occ()

◆ occ_act()

◆ occ_act_sb()

◆ occ_frz()

◆ occ_frz_sb()

◆ occ_sb()

◆ orbital_registry()

◆ orbs()

◆ orbs_sb()

◆ save_data_state()

◆ uocc()

◆ uocc_act()

◆ uocc_act_sb()

◆ uocc_sb()