Class R12WavefunctionWorld describes the environment of a Wavefunction implementing an R12 method. More...

#include <chemistry/qc/mbptr12/r12wfnworld.h>

Inheritance diagram for sc::R12WavefunctionWorld:

Public Types
typedef MOIntsTransform::StoreMethod	StoreMethod
	Describes the method of storing transformed MO integrals.

Public Member Functions
	R12WavefunctionWorld (StateIn &)

	R12WavefunctionWorld (const Ref< KeyVal > &keyval, const Ref< RefWavefunction > &ref, Ref< OrbitalSpace > ri_space=Ref< OrbitalSpace >())
	KeyVal constructor uses keywords of R12Technology and 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...

const Ref< RefWavefunction > &	refwfn () const
	Return the RefWavefunction object.

void	refwfn (const Ref< RefWavefunction > &r)
	Resets the RefWavefunction object.

const Ref< WavefunctionWorld > &	world () const

Wavefunction *	wfn () const

Ref< R12Technology >	r12tech () const

const Ref< GaussianBasisSet > &	basis () const
	Returns the orbital basis set (OBS) object.

const Ref< GaussianBasisSet > &	basis_ri () const
	Returns the resolution-of-the-identity basis set (RIBS) object.

const Ref< GaussianBasisSet > &	basis_aux () const
	Returns the auxiliary basis used for computing the RI basis used in R12.

const Ref< GaussianBasisSet > &	basis_vir () const
	Returns the virtuals basis set (VBS) object.

bool	obs_eq_vbs () const
	Returns true if VBS is equivalent to OBS.

bool	obs_eq_ribs () const
	Returns true if RIBS is equivalent to OBS.

bool	spinadapted () const
	Returns true is spin-free algorithm to be used.

OverlapOrthog::OrthogMethod	orthog_method () const

double	lindep_tol () const

Ref< Integral >	integral () const

bool	sdref () const
	is this a single-determinant reference?

const Ref< OrbitalSpace > &	abs_space () const
	Returns the OrbitalSpace object for ABS.

const Ref< OrbitalSpace > &	ribs_space () const
	Returns the OrbitalSpace object for RI-BS: approximates the identity.

const Ref< OrbitalSpace > &	cabs_space (const SpinCase1 &S) const
	Returns subspace of ribs_space that is the complement to OBS. If abs_method = ABS/ABS+, this will throw.

void	print (std::ostream &o) const
	Print the object.

void	obsolete ()
	Every wavefunction that owns a R12WavefunctionWorld should call this method when it obsoletes itself. More...

void	initialize ()
	makes R12WavefunctionWorld ready for use

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.

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...

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

Class R12WavefunctionWorld describes the environment of a Wavefunction implementing an R12 method.

Constructor & Destructor Documentation

◆ R12WavefunctionWorld()

sc::R12WavefunctionWorld::R12WavefunctionWorld	(	const Ref< KeyVal > &	keyval,
		const Ref< RefWavefunction > &	ref,
		Ref< OrbitalSpace >	ri_space = `Ref< OrbitalSpace >()`
	)

KeyVal constructor uses keywords of R12Technology and the following keywords:

<table border="1">

<tr><td><b>%Keyword</b><td><b>Type</b><td><b>Default</b><td><b>Description</b>

<tr><td><tt>spinadapted</tt><td>boolean<td>false<td>This boolean specifies whether to use spin-adapted (or spin-free)

algorithm for the R12 computation. Spin-free algorithm is only implemented for some R12 methods. Hence the default value is false, i.e. to use the spin-orbital algorithm. Note that the `‘owner’' Wavefunction may override the default.

<tr><td><tt>aux_basis</tt><td>GaussianBasisSet<td>orbital basis<td>This keyword specifies the
auxiliary basis which will be used to construct complement to the orbital space ("Complementary Auxiliary BasisSet",
CABS for short) and the resolution-of-the-identity basis (RIBS)

</table>

@param keyval KeyVal object used to initialize this object
@param refwfn RefWavefunction object that the R12 Wavefunction who owns this object uses
@param ribs_space the OrbitalSpace object that approximates the RI space used to evaluate the many-electron integrals
       of R12 methods; this SHOULD NOT be given unless you know what you doing -- it's really just a hack to test
       the pair-specific RI approximation

Member Function Documentation

◆ obsolete()

void sc::R12WavefunctionWorld::obsolete ( )

Every wavefunction that owns a R12WavefunctionWorld should call this method when it obsoletes itself.

See also: Compute::obsolete()

Referenced by refwfn().

◆ save_data_state()

void sc::R12WavefunctionWorld::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:

src/lib/chemistry/qc/mbptr12/r12wfnworld.h

Public Types