#include <OrbitalSpace.hpp>

Collaboration diagram for GQCP::OrbitalSpace:

Public Member Functions
	OrbitalSpace (const std::vector< size_t > &occupied_indices, const std::vector< size_t > &active_indices, const std::vector< size_t > &virtual_indices)

	OrbitalSpace (const std::vector< size_t > &occupied_indices, const std::vector< size_t > &virtual_indices)

template<typename Scalar >
ImplicitMatrixSlice< Scalar >	createRepresentableObjectFor (const OccupationType row_type, const OccupationType column_type, const MatrixX< Scalar > &M) const

template<typename Scalar >
ImplicitRankFourTensorSlice< Scalar >	createRepresentableObjectFor (const OccupationType axis1_type, const OccupationType axis2_type, const OccupationType axis3_type, const OccupationType axis4_type, const Tensor< Scalar, 4 > &T) const

std::string	description () const

const std::vector< size_t > &	indices () const

const std::vector< size_t > &	indices (const OccupationType type) const

template<typename Scalar >
ImplicitMatrixSlice< Scalar >	initializeRepresentableObjectFor (const OccupationType row_type, const OccupationType column_type) const

template<typename Scalar >
ImplicitRankFourTensorSlice< Scalar >	initializeRepresentableObjectFor (const OccupationType axis1_type, const OccupationType axis2_type, const OccupationType axis3_type, const OccupationType axis4_type) const

bool	isIndex (const OccupationType type, const size_t p) const

size_t	numberOfExcitations (const OccupationType from, const OccupationType to) const

size_t	numberOfOrbitals () const

size_t	numberOfOrbitals (const OccupationType type) const

Static Public Member Functions
static OrbitalSpace	Implicit (const std::map< OccupationType, size_t > &occupation_type_numbers)

Detailed Description

A class that encapsulates occupied, active and virtual orbital indices.

Note: The union of these three sets of indices is supposed to be the full set of orbital indices.; This class is intended to be used in conjunction with restricted spin-orbital bases (RSpinOrbitalBasis) or general spinor bases (GSpinorBasis).

Constructor & Destructor Documentation

◆ OrbitalSpace() [1/2]

GQCP::OrbitalSpace::OrbitalSpace	(	const std::vector< size_t > &	occupied_indices,
		const std::vector< size_t > &	active_indices,
		const std::vector< size_t > &	virtual_indices
	)

Construct an orbital space from occupied, active and virtual indices.

Parameters

occupied_indices	the indices of the orbitals that are considered occupied by the electrons
active_indices	the indices of the orbitals that are considered 'active', i.e. those spinor indices that are occupied in some set of configurations but not in others
virtual_indices	the indices of the orbitals that are considered virtual (i.e. unoccupied) by the electrons

◆ OrbitalSpace() [2/2]

GQCP::OrbitalSpace::OrbitalSpace	(	const std::vector< size_t > &	occupied_indices,
		const std::vector< size_t > &	virtual_indices
	)

Construct an orbital space only from occupied and virtual indices.

Parameters

occupied_indices	the indices of the orbitals that are considered occupied by the electrons
virtual_indices	the indices of the orbitals that are considered virtual (i.e. unoccupied) by the electrons

Note: This constructor assumes that there are no active orbital indices

Construct an orbital space from occupied and virtual indices.

Parameters

occupied_indices	the indices of the orbitals that are considered occupied by the electrons
virtual_indices	the indices of the orbitals that are considered virtual (i.e. unoccupied) by the electrons

Member Function Documentation

◆ createRepresentableObjectFor() [1/2]

template<typename Scalar >

ImplicitRankFourTensorSlice< Scalar > GQCP::OrbitalSpace::createRepresentableObjectFor	(	const OccupationType	axis1_type,
		const OccupationType	axis2_type,
		const OccupationType	axis3_type,
		const OccupationType	axis4_type,
		const Tensor< Scalar, 4 > &	T
	)		const

inline

Create an implicit mathematical object that can serve as the representation of a object with the given occupation types, from the dense tensor representation of a slice.

Template Parameters

Scalar the scalar type of the elements of the implicit tensor

Parameters

axis1_type	the spinor occupation type for the first tensor axis
axis2_type	the spinor occupation type for the second tensor axis
axis3_type	the spinor occupation type for the third tensor axis
axis4_type	the spinor occupation type for the fourth tensor axis
T	the dense representation of the tensor slice

Returns: an implicit rank-four tensor slice, according to the given occupation types

Note: For the representation of an occupied-occupied-virtual-virtual object (for example the T2-coupled-cluster amplitudes t_{ij}^{ab}), the following method can be called orbital_space.createRepresentableObjectFor(OccupationType::k_occupied, OccupationType::k_occupied, OccupationType::k_virtual, OccupationType::k_virtual, T), where T is supposed to be the dense tensor representation of the T2-amplitudes.

◆ createRepresentableObjectFor() [2/2]

template<typename Scalar >

ImplicitMatrixSlice< Scalar > GQCP::OrbitalSpace::createRepresentableObjectFor	(	const OccupationType	row_type,
		const OccupationType	column_type,
		const MatrixX< Scalar > &	M
	)		const

inline

Create an implicit mathematical object that can serve as the representation of a object with the given occupation types, from the dense representation of the matrix slice.

Template Parameters

Scalar the scalar type of the elements of the implicit matrix

Parameters

row_type	the spinor occupation type for the rows
column_type	the spinor occupation type for the columns
M	the dense representation of the matrix slice

Returns: an implicit matrix slice, according to the given occupation types

Note: For the representation of an occupied-virtual object (for example the T1-coupled-cluster amplitudes t_i^a), the following method can be called orbital_space.createRepresentableObjectFor(OccupationType::k_occupied, OccupationType::k_virtual, M), where M is supposed to be the dense matrix representation of the T1 amplitudes.

◆ description()

std::string GQCP::OrbitalSpace::description ( ) const

Returns: a textual description of this orbital space

◆ Implicit()

OrbitalSpace GQCP::OrbitalSpace::Implicit ( const std::map< OccupationType, size_t > & occupation_type_numbers )

static

Create an implicit orbital space with the given dimensions.

Parameters

occupation_type_numbers a map that links an occupation type (k_occupied, k_active, k_virtual) with the number of orbitals that are to be found in that orbital space

Note: An 'implicit' orbital space is one where all indices are sorted by increasing value, and the occupied indices are lower than the active indices, which are in turn lower than the virtual indices.

◆ indices() [1/2]

const std::vector< size_t > & GQCP::OrbitalSpace::indices ( ) const

inline

Returns: all the indices of the spinors

◆ indices() [2/2]

const std::vector< size_t > & GQCP::OrbitalSpace::indices ( const OccupationType type ) const

Parameters

type	the occupation type that the indices should belong to

Returns: the indices that belong to the given occupation type

◆ initializeRepresentableObjectFor() [1/2]

template<typename Scalar >

ImplicitRankFourTensorSlice< Scalar > GQCP::OrbitalSpace::initializeRepresentableObjectFor	(	const OccupationType	axis1_type,
		const OccupationType	axis2_type,
		const OccupationType	axis3_type,
		const OccupationType	axis4_type
	)		const

inline

Create an implicit, zero-initialized, mathematical object that can serve as the representation of a object with the given occupation types, from the dense tensor representation of a slice.

Template Parameters

Scalar the scalar type of the elements of the implicit tensor

Parameters

axis1_type	the spinor occupation type for the first tensor axis
axis2_type	the spinor occupation type for the second tensor axis
axis3_type	the spinor occupation type for the third tensor axis
axis4_type	the spinor occupation type for the fourth tensor axis

Returns: a zero-initialized implicit rank-four tensor slice, according to the given occupation types

Note: For the representation of an occupied-occupied-virtual-virtual object (for example the T2-coupled-cluster amplitudes t_{ij}^{ab}), the following method can be called orbital_space.createRepresentableObjectFor(OccupationType::k_occupied, OccupationType::k_occupied, OccupationType::k_virtual, OccupationType::k_virtual)

◆ initializeRepresentableObjectFor() [2/2]

template<typename Scalar >

ImplicitMatrixSlice< Scalar > GQCP::OrbitalSpace::initializeRepresentableObjectFor	(	const OccupationType	row_type,
		const OccupationType	column_type
	)		const

inline

Create an implicit, zero-initialized, mathematical object that can serve as the representation of a object with the given occupation types.

Template Parameters

Scalar the scalar type of the elements of the implicit matrix

Parameters

row_type	the spinor occupation type for the rows
column_type	the spinor occupation type for the columns

Returns: a zero-initialized implicit matrix slice, according to the given occupation types

Note: For the representation of an occupied-virtual object (for example the T1-coupled-cluster amplitudes t_i^a), the following method can be called orbital_space.initializeRepresentableObjectFor(OccupationType::k_occupied, OccupationType::k_virtual)

◆ isIndex()

bool GQCP::OrbitalSpace::isIndex	(	const OccupationType	type,
		const size_t	p
	)		const

Parameters

type	an occupation type (k_occupied, k_active, k_virtual)
p	an orbital index

Returns: if the orbital at the given index is in the given orbital set

◆ numberOfExcitations()

size_t GQCP::OrbitalSpace::numberOfExcitations	(	const OccupationType	from,
		const OccupationType	to
	)		const

Parameters

from	the type of orbitals that should be excited from
to	the type of orbitals that should be excited to

Returns: the number of possible excitations between the two orbital sets

◆ numberOfOrbitals() [1/2]

size_t GQCP::OrbitalSpace::numberOfOrbitals ( ) const

inline

Returns: the total number of orbitals (i.e. spatial orbitals or spinors, depending on the context) in this orbital space

◆ numberOfOrbitals() [2/2]

size_t GQCP::OrbitalSpace::numberOfOrbitals ( const OccupationType type ) const

inline

Parameters

type	an occupation type (k_occupied, k_active, k_virtual)

Returns: the number of orbitals (i.e. spatial orbitals or spinors, depending on the context) that belong to the given occupation type

The documentation for this class was generated from the following files:

/__w/GQCP/GQCP/gqcp/include/Basis/SpinorBasis/OrbitalSpace.hpp
/__w/GQCP/GQCP/gqcp/src/Basis/SpinorBasis/OrbitalSpace.cpp

Public Member Functions

Static Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ OrbitalSpace() [1/2]

◆ OrbitalSpace() [2/2]

Member Function Documentation

◆ createRepresentableObjectFor() [1/2]

◆ createRepresentableObjectFor() [2/2]

◆ description()

◆ Implicit()

◆ indices() [1/2]

◆ indices() [2/2]

◆ initializeRepresentableObjectFor() [1/2]

◆ initializeRepresentableObjectFor() [2/2]

◆ isIndex()

◆ numberOfExcitations()

◆ numberOfOrbitals() [1/2]

◆ numberOfOrbitals() [2/2]