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)

	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)

	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.

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

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.

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.

unsigned int	nfzc () const

unsigned int	nfzv () const

bool	omit_uocc () const

bool	ordm_idempotent () const

Public Member Functions inherited from sc::RefWavefunction
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.

virtual void	purge ()
	purges the data from this object

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.

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

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.

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

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

	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.

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 )