RefWavefunction specialization that is not an adaptor to a Wavefunction object. More...

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

Inheritance diagram for sc::Extern_RefWavefunction:

Public Member Functions
	Extern_RefWavefunction (const Ref< WavefunctionWorld > &world, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, const RefSCMatrix &orbs, const std::vector< unsigned int > &orbsymm, const RefSymmSCMatrix &alpha_1rdm, const RefSymmSCMatrix &beta_1rdm, unsigned int nocc, unsigned int nfzc=0, unsigned int nfzv=0, bool omit_uocc=false)
	Constructs Extern_RefWavefunction using the MO-basis 1-RDMs + MO coefficients (same for alpha and beta spincase) More...

	Extern_RefWavefunction (const Ref< WavefunctionWorld > &world, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, const RefSCMatrix &orbs, const std::vector< unsigned int > &orbsymm, const RefSymmSCMatrix &alpha_1rdm, const RefSymmSCMatrix &beta_1rdm, std::vector< unsigned int > occpi, std::vector< unsigned int > fzcpi, std::vector< unsigned int > fzvpi, std::vector< unsigned int > holepi=std::vector< unsigned int >(), std::vector< unsigned int > partpi=std::vector< unsigned int >(), bool omit_uocc=false)
	Constructs Extern_RefWavefunction using the orbital coefficients and 1-RDM matrices(same for alpha and beta spincase) More...

	Extern_RefWavefunction (StateIn &)

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...

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

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

void	obsolete ()
	obsoletes this object More...

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

double	energy ()

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

double	desired_value_accuracy () const

int	nelectron () const

bool	spin_polarized () const

double	magnetic_moment () const

bool	spin_restricted () const

int	dk () const
	reimplements RefWavefunction::dk(). Currently only nonrelativistic references are supported.

Ref< GaussianBasisSet >	momentum_basis () const

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

unsigned int	nfzc () const

unsigned int	nfzv () const

bool	omit_uocc () const

bool	ordm_idempotent () const

Public Member Functions inherited from sc::RefWavefunction
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...

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

virtual bool	desired_value_accuracy_set_to_default () const

bool	spin_polarized () const

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

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.

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::RefWavefunction
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

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 inherited from sc::RefWavefunction
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.

Detailed Description

RefWavefunction specialization that is not an adaptor to a Wavefunction object.

This should be used as a general reference wave function specified by its orbitals and rank-1 reduced density matrices

Constructor & Destructor Documentation

◆ Extern_RefWavefunction() [1/2]

sc::Extern_RefWavefunction::Extern_RefWavefunction	(	const Ref< WavefunctionWorld > &	world,
		const Ref< GaussianBasisSet > &	basis,
		const Ref< Integral > &	integral,
		const RefSCMatrix &	orbs,
		const std::vector< unsigned int > &	orbsymm,
		const RefSymmSCMatrix &	alpha_1rdm,
		const RefSymmSCMatrix &	beta_1rdm,
		unsigned int	nocc,
		unsigned int	nfzc = `0`,
		unsigned int	nfzv = `0`,
		bool	omit_uocc = `false`
	)

Constructs Extern_RefWavefunction using the MO-basis 1-RDMs + MO coefficients (same for alpha and beta spincase)

Parameters

[in]	world	The WavefunctionWorld in which this objects lives.
[in]	basis	The basis set
[in]	integral	The integral object that determines the ordering of basis functions in shells
[in]	orbs	The MO coefficient matrix, ordered by occupancy, i.e. occupied orbitals come first
[in]	orbsymm	Irreps of MOs
[in]	alpha_1rdm	The alpha-spin density matrix in the basis of `orbs`
[in]	beta_1rdm	The beta-spin density matrix in MO basis (assuming if alpha_1rdm and beta_1rdm point to the SAME object then if alpha and beta densities are identical.
[in]	nocc	orbitals [0,nocc) will be occupied
[in]	nfzc	orbitals [0,nfzc) will not be active, i.e. will not be involved in correlation treatment
[in]	nfzv	orbitals [nmo-nfzv,nmo) will not be active
[in]	omit_uocc	If true, omit all unoccupied orbitals (i.e. make the unoccupied space empty). N.B. This is not the same as "freezing" the unoccupieds.

◆ Extern_RefWavefunction() [2/2]

sc::Extern_RefWavefunction::Extern_RefWavefunction	(	const Ref< WavefunctionWorld > &	world,
		const Ref< GaussianBasisSet > &	basis,
		const Ref< Integral > &	integral,
		const RefSCMatrix &	orbs,
		const std::vector< unsigned int > &	orbsymm,
		const RefSymmSCMatrix &	alpha_1rdm,
		const RefSymmSCMatrix &	beta_1rdm,
		std::vector< unsigned int >	occpi,
		std::vector< unsigned int >	fzcpi,
		std::vector< unsigned int >	fzvpi,
		std::vector< unsigned int >	holepi = `std::vector< unsigned int >()`,
		std::vector< unsigned int >	partpi = `std::vector< unsigned int >()`,
		bool	omit_uocc = `false`
	)

Constructs Extern_RefWavefunction using the orbital coefficients and 1-RDM matrices(same for alpha and beta spincase)

Parameters

[in]	world	The WavefunctionWorld in which this objects lives.
[in]	basis	The basis set
[in]	integral	The integral object that determines the ordering of basis functions in shells
[in]	orbs	AO coefficients of orbitals
[in]	orbsymm	Irreps of the orbitals
[in]	alpha_1rdm	The alpha-spin density matrix in the basis of `orbs`
[in]	beta_1rdm	The beta-spin density matrix (assuming if alpha_1rdm and beta_1rdm point to the SAME object then if alpha and beta densities are identical.
[in]	occpi	specifies how many orbitals of each irrep are occupied
[in]	fzcpi	specifies how many occupied orbitals of each irrep are excluded (frozen) from correlation treatment
[in]	fzvpi	specifies how many unoccupied orbitals of each irrep are excluded (frozen) from correlation treatment
[in]	holepi	specifies in how many correlated orbitals in each irrep holes can be created; the default (empty vector) means any non-frozen occupied orbital ("occpi - fzcpi")
[in]	partpi	specifies in how many correlated orbitals in each irrep particles can be created; the default (empty vector) means any non-frozen unoccupied orbital ("orbspi - occpi - fzvpi")
[in]	omit_uocc	If true, omit all unoccupied orbitals (i.e. make the unoccupied space empty). N.B. This is not the same as "freezing" the unoccupieds.

Member Function Documentation

◆ actual_value_accuracy()

double sc::Extern_RefWavefunction::actual_value_accuracy ( ) const

inlinevirtual

Return the accuracy with which the value has been computed.

See also: Function::actual_value_accuracy()

Implements sc::RefWavefunction.

◆ core_hamiltonian_for_basis()

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