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:

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.

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.

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.

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.

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::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 &)

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().

◆ print()

void sc::R12WavefunctionWorld::print ( std::ostream & ) const

virtual

Print the object.

Reimplemented from sc::DescribedClass.

◆ 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

Public Member Functions