RefWavefunction represents the reference wave function (or, more generally, a state) used as a starting point for the introduction of electron correlation. More...

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

Inheritance diagram for sc::RefWavefunction:

Public Member Functions
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...

virtual void	obsolete ()
	obsoletes this object More...

virtual void	purge ()
	purges the data from this object More...

const Ref< WavefunctionWorld > &	world () const

const Ref< GaussianBasisSet > &	basis () const

const Ref< Integral > &	integral () const

virtual const Ref< GaussianBasisSet > &	uocc_basis () const
	returns the basis supporting unoccupied orbitals. The defauls is same as returned by basis().

const Ref< OrbitalSpace > &	valence_orbs () const
	This OrbitalSpace defines valence orbitals. More...

virtual double	energy ()=0

void	set_desired_value_accuracy (double)
	Set the accuracy to which the value is to be computed. More...

virtual double	actual_value_accuracy () const =0
	Return the accuracy with which the value has been computed. More...

virtual double	desired_value_accuracy () const =0

virtual bool	desired_value_accuracy_set_to_default () const

virtual int	nelectron () const =0

virtual double	magnetic_moment () const =0

bool	spin_polarized () const

virtual int	dk () const =0

virtual Ref< GaussianBasisSet >	momentum_basis () const =0

virtual RefSymmSCMatrix	core_hamiltonian_for_basis (const Ref< GaussianBasisSet > &basis, const Ref< GaussianBasisSet > &p_basis)=0
	Returns the SO core Hamiltonian in the given basis and momentum basis. More...

virtual RefSymmSCMatrix	ordm (SpinCase1 spin) const =0
	return the AO basis density

virtual RefSymmSCMatrix	ordm_orbs_sb (SpinCase1 spin) const
	return the density in the orbs_sb() space

virtual RefSymmSCMatrix	ordm_occ_sb (SpinCase1 spin) const
	return the density in the occ_sb() space

virtual bool	sdref () const =0
	is this a single-determinantal reference?

virtual Ref< DensityFittingInfo >	dfinfo () const =0
	which DensityFittingRuntime used to compute this reference wave function

const Ref< OrbitalSpace > &	oso_space () const
	Returns the space of symmetry-blocked orthogonal SOs (spans the entire space of the basis)

const Ref< OrbitalSpace > &	orbs_sb (SpinCase1 spin=AnySpinCase1) const
	Return the space of symmetry-blocked MOs of the given spin.

const Ref< OrbitalSpace > &	orbs (SpinCase1 spin=AnySpinCase1) const
	Return the space of energy-sorted MOs of the given spin.

const Ref< OrbitalSpace > &	occ_sb (SpinCase1 spin=AnySpinCase1) const
	Return the space of symmery-blocked occupied MOs of the given spin.

const Ref< OrbitalSpace > &	occ_act_sb (SpinCase1 spin=AnySpinCase1) const
	Return the space of symmery-blocked active occupied MOs of the given spin.

const Ref< OrbitalSpace > &	occ_frz_sb (SpinCase1 spin=AnySpinCase1) const
	Return the space of symmery-blocked frozen occupied MOs of the given spin.

const Ref< OrbitalSpace > &	occ (SpinCase1 spin=AnySpinCase1) const
	Return the space of occupied MOs of the given spin.

const Ref< OrbitalSpace > &	occ_act (SpinCase1 spin=AnySpinCase1) const
	Return the space of active occupied MOs of the given spin.

const Ref< OrbitalSpace > &	occ_frz (SpinCase1 spin=AnySpinCase1) const
	Return the space of frozen occupied MOs of the given spin.

const Ref< OrbitalSpace > &	uocc_sb (SpinCase1 spin=AnySpinCase1) const
	Return the space of symmetry-blocked unoccupied (virtual) MOs of the given spin.

const Ref< OrbitalSpace > &	uocc_act_sb (SpinCase1 spin=AnySpinCase1) const
	Return the space of symmetry-blocked active unoccupied (virtual) MOs of the given spin.

const Ref< OrbitalSpace > &	uocc (SpinCase1 spin=AnySpinCase1) const
	Return the space of unoccupied (virtual) MOs of the given spin.

const Ref< OrbitalSpace > &	uocc_act (SpinCase1 spin=AnySpinCase1) const
	Return the space of active unoccupied (virtual) MOs of the given spin.

virtual void	print (std::ostream &os=ExEnv::out0()) const =0
	Print the object.

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...

Protected Member Functions
bool	use_world_dfinfo () const
	if true, override density fitting settings of RefWavefunction objects with those of WavefunctionWorld in which they live. More...

	RefWavefunction (const Ref< KeyVal > &kv)
	A KeyVal constructor is used to generate a RefWavefunction object from a KeyVal object. More...

	RefWavefunction (StateIn &)

	RefWavefunction (const Ref< WavefunctionWorld > &world, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, bool use_world_df=false)

void	init () const
	initializes the object

virtual void	reset ()
	calling this will cause the object to be re-initialized next time it is used

virtual void	init_spaces ()=0
	initialize OrbitalSpace objects

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 &)

Protected Attributes
Ref< PopulatedOrbitalSpace >	spinspaces_ [NSpinCases1]

bool	force_average_AB_rdm1_
	For spin-free algorithms, if this is true, we would set both alpha/beta 1-rdm to the average of them; defaults to false.

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)

Detailed Description

RefWavefunction represents the reference wave function (or, more generally, a state) used as a starting point for the introduction of electron correlation.

Single-determinantal Wavefunction, such as OneBodyWavefunction, and more general multi-determinantal (multiconfiguration) Wavefunction, such as CI, can be used as a reference (see SD_RefWavefunction). See Extern_RefWavefunction for an example of a RefWavefunction composed without a Wavefunction object.

RefWavefunction is essentially two things: a set of orbitals (one-particle states) represented by OrbitalSpace objects, and one-particle reduced density matrices (RDMs). More generally, higher-order RDMs may also be needed for multideterminantal references, but currently they are not provided by RefWavefunction.

It is essentially an abstract Adapter. However since Wavefunction does not have proper constructors, it's not implemented as a proper Adapter to Wavefunction and thus implements many member functions of Wavefunction. The main content is a set of OrbitalSpace objects.

Constructor & Destructor Documentation

◆ RefWavefunction() [1/2]

sc::RefWavefunction::RefWavefunction ( const Ref< KeyVal > & kv )

protected

A KeyVal constructor is used to generate a RefWavefunction object from a KeyVal object.

This constructor accepts all keywords of the KeyVal constructor of the SavableState class, plus the additional keywords listed below.

Keyword	Type	Default	Description
`world`	WavefunctionWorld	none	the WavefunctionWorld object that this Wavefunction belongs to.
`basis`	GaussianBasisSet	see notes	the GaussianBasisSet used by this RefWavefunction. If not given, this object will use the basis used by the leader of `world`.
`integral`	Integral	see notes	the Integral factory used by this RefWavefunction. If not given, this object will use the integral factory used by the leader of `world`.
`valence_obwfn`	OneBodyWavefunction	null	This optional keyword specifies an object that will provide the orbital ordering for the initial guess. It is recommended to use an SCF object with the minimal basis needed to express the orbitals used in defining the RAS spaces. For example, for a valence RASSCF this means that SCF with an STO-3G basis will suffice. For states with Rydberg character one may want to choose an appropriate ANO basis set.
`use_world_df`	boolean	false	Whether to override this object's density-fitting settings by those provided by `world` object. The default is to use the object-specific density fitting settings (see the particular implementation of RefWavefunction to find out what that may be).

◆ RefWavefunction() [2/2]

sc::RefWavefunction::RefWavefunction	(	const Ref< WavefunctionWorld > &	world,
		const Ref< GaussianBasisSet > &	basis,
		const Ref< Integral > &	integral,
		bool	use_world_df = `false`
	)

protected

Parameters

world	WavefunctionWorld to which this object belongs
basis	The basis set supporting the reference wave function
integral	The integral factory used to compute the reference wavefunction
Whether	to override this object's density-fitting settings by those provided by `world` object

Member Function Documentation

◆ actual_value_accuracy()

virtual double sc::RefWavefunction::actual_value_accuracy ( ) const

pure virtual

Return the accuracy with which the value has been computed.

See also: Function::actual_value_accuracy()

Implemented in sc::Extern_RefWavefunction, sc::SD_RefWavefunction, sc::PsiRASCI_RefWavefunction, and sc::PsiSCF_RefWavefunction.

◆ core_hamiltonian_for_basis()

virtual RefSymmSCMatrix sc::RefWavefunction::core_hamiltonian_for_basis	(	const Ref< GaussianBasisSet > &	basis,
		const Ref< GaussianBasisSet > &	p_basis
	)