RefWavefunction specialization for a single-determinant wave function. More...

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

Inheritance diagram for sc::SD_RefWavefunction:

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

	SD_RefWavefunction (const Ref< WavefunctionWorld > &world, const Ref< OneBodyWavefunction > &obwfn, bool spin_restricted=true, unsigned int nfzc=0, unsigned int nfzv=0, Ref< OrbitalSpace > vir_space=0, std::string occ_orbs=std::string("canonical"))
	construct from a OneBodyWavefunction object More...

	SD_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...

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

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

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

const Ref< OneBodyWavefunction > &	obwfn () const

const Ref< OrbitalSpace > &	vir_space () const

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

double	energy ()

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

double	desired_value_accuracy () const

bool	desired_value_accuracy_set_to_default () const

int	nelectron () const

double	magnetic_moment () const

bool	spin_restricted () const

int	dk () const

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

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

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

const std::string &	occ_orbitals () const

Public Member Functions inherited from sc::RefWavefunction
virtual void	obsolete ()
	obsoletes this object More...

const Ref< WavefunctionWorld > &	world () const

const Ref< GaussianBasisSet > &	basis () const

const Ref< Integral > &	integral () const

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...

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 for a single-determinant wave function.

Constructor & Destructor Documentation

◆ SD_RefWavefunction() [1/2]

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

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

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

Keyword	Type	Default	Description
`obwfn`	OneBodyWavefunction	none	the OneBodyWavefunction object adapted by this wave function. There is no default.
`spin_restricted`	boolean	true	If false and obwfn is an open-shell spin-restricted OneBodyWavefunction ( See also HSOSSCF), will use semicanonical orbitals. The value of this parameter will be ignored for closed-shell and spin-unrestricted open-shell references.
`nfzc`	int	0	specifies the total number of doubly-occupied orbitals that will be kept "frozen" in correlated calculations; this keyword is ignored if `frozen_docc` is given. The orbitals to be kept frozen will be those of the lowest energy in reference object.
`nfzv`	int	0	specifies the total number of non-occupied orbitals that will be kept "frozen" in correlated calculations; this keyword is ignored if `frozen_uocc` is given. The orbitals to be kept frozen will be those of the highest energy in reference object.
`vir_basis`	GaussianBasisSet	see notes	The basis set that supports the unoccupied orbitals used for expressing the correlated wave function. The default is to use the basis used by obwfn.
`occ_orbitals`	string	canonical	The method used to provide the occupied orbitals. This can be `pipek-mezey` or `canonical` (the default). This is to be used by experts only.

◆ SD_RefWavefunction() [2/2]

sc::SD_RefWavefunction::SD_RefWavefunction	(	const Ref< WavefunctionWorld > &	world,
		const Ref< OneBodyWavefunction > &	obwfn,
		bool	spin_restricted = `true`,
		unsigned int	nfzc = `0`,
		unsigned int	nfzv = `0`,
		Ref< OrbitalSpace >	vir_space = `0`,
		std::string	occ_orbs = `std::string("canonical")`
	)

construct from a OneBodyWavefunction object

Parameters

world	The WavefunctionWorld in which this objects lives.
obwfn	The OneBodyWavefunction object that specifies the orbitals
spin_restricted	If false and obwfn is an open-shell spin-restricted OneBodyWavefunction, will use semicanonical orbitals. The value of this parameter will be ignored for closed-shell and spin-unrestricted open-shell references.
nfzc	The number of lowest-energy occupied orbitals to be kept inactive
nfzv	The number of highest-energy unoccupied orbitals to be kept inactive
vir_space	The space describing the unoccupied orbitals. Default is 0, which means use unoccupied orbitals from obwfn.
occ_orbs	The method used to provide the occupied orbitals. This can be "pipek-mezey or "canonical".