Class for creating a basis of atomic kets. More...

#include <BasisAtom.hpp>

Inheritance diagram for pairinteraction::BasisAtom< Scalar >:

Collaboration diagram for pairinteraction::BasisAtom< Scalar >:

Public Types
using	Type = BasisAtom< Scalar >

using	ket_t = typename traits::CrtpTraits< Type >::ket_t

using	ketvec_t = typename traits::CrtpTraits< Type >::ketvec_t

using	real_t = typename traits::CrtpTraits< Type >::real_t

Public Types inherited from pairinteraction::Basis< BasisAtom< Scalar > >
using	scalar_t = typename traits::CrtpTraits< BasisAtom< Scalar > >::scalar_t

using	real_t = typename traits::CrtpTraits< BasisAtom< Scalar > >::real_t

using	ket_t = typename traits::CrtpTraits< BasisAtom< Scalar > >::ket_t

using	ketvec_t = typename traits::CrtpTraits< BasisAtom< Scalar > >::ketvec_t

Public Types inherited from pairinteraction::TransformationBuilderInterface< traits::CrtpTraits< BasisAtom< Scalar > >::scalar_t >
using	real_t = typename traits::NumTraits< traits::CrtpTraits< BasisAtom< Scalar > >::scalar_t >::real_t

Public Member Functions
	BasisAtom (Private, ketvec_t &&kets, std::string &&id_of_kets, Database &database)

Database &	get_database () const

const std::string &	get_species () const

const std::string &	get_id_of_kets () const

int	get_ket_index_from_id (size_t ket_id) const

Eigen::VectorX< Scalar >	get_matrix_elements (std::shared_ptr< const ket_t > ket, OperatorType type, int q=0) const override

Eigen::SparseMatrix< Scalar, Eigen::RowMajor >	get_matrix_elements (std::shared_ptr< const Type > other, OperatorType type, int q=0) const override

Public Member Functions inherited from pairinteraction::Basis< BasisAtom< Scalar > >
	Basis ()=delete

virtual	~Basis ()=default

bool	has_quantum_number_f () const

bool	has_quantum_number_m () const

bool	has_parity () const

const ketvec_t &	get_kets () const

size_t	get_number_of_states () const

size_t	get_number_of_kets () const

real_t	get_quantum_number_f (size_t state_index) const

real_t	get_quantum_number_m (size_t state_index) const

Parity	get_parity (size_t state_index) const

std::shared_ptr< const BasisAtom< Scalar > >	get_state (size_t state_index) const

std::shared_ptr< const ket_t >	get_ket (size_t ket_index) const

std::shared_ptr< const ket_t >	get_corresponding_ket (size_t state_index) const

std::shared_ptr< const ket_t >	get_corresponding_ket (std::shared_ptr< const BasisAtom< Scalar > > state) const

size_t	get_corresponding_ket_index (size_t state_index) const

size_t	get_corresponding_ket_index (std::shared_ptr< const BasisAtom< Scalar > > state) const

std::shared_ptr< const BasisAtom< Scalar > >	get_corresponding_state (size_t ket_index) const

std::shared_ptr< const BasisAtom< Scalar > >	get_corresponding_state (std::shared_ptr< const ket_t > ket) const

size_t	get_corresponding_state_index (size_t ket_index) const

size_t	get_corresponding_state_index (std::shared_ptr< const ket_t > ket) const

std::shared_ptr< const BasisAtom< Scalar > >	get_canonical_state_from_ket (size_t ket_index) const

std::shared_ptr< const BasisAtom< Scalar > >	get_canonical_state_from_ket (std::shared_ptr< const ket_t > ket) const

const Eigen::SparseMatrix< scalar_t, Eigen::RowMajor > &	get_coefficients () const

Eigen::SparseMatrix< scalar_t, Eigen::RowMajor > &	get_coefficients ()

Eigen::VectorX< scalar_t >	get_amplitudes (std::shared_ptr< const ket_t > ket) const

Eigen::SparseMatrix< scalar_t, Eigen::RowMajor >	get_amplitudes (std::shared_ptr< const BasisAtom< Scalar > > other) const

Eigen::VectorX< real_t >	get_overlaps (std::shared_ptr< const ket_t > ket) const

Eigen::SparseMatrix< real_t, Eigen::RowMajor >	get_overlaps (std::shared_ptr< const BasisAtom< Scalar > > other) const

virtual Eigen::VectorX< scalar_t >	get_matrix_elements (std::shared_ptr< const ket_t > ket, OperatorType type, int q=0) const=0

virtual Eigen::SparseMatrix< scalar_t, Eigen::RowMajor >	get_matrix_elements (std::shared_ptr< const BasisAtom< Scalar > > other, OperatorType type, int q=0) const=0

Iterator	begin () const

Iterator	end () const

const Transformation< scalar_t > &	get_transformation () const override

Transformation< scalar_t >	get_rotator (real_t alpha, real_t beta, real_t gamma) const override

Sorting	get_sorter (const std::vector< TransformationType > &labels) const override

std::vector< IndicesOfBlock >	get_indices_of_blocks (const std::vector< TransformationType > &labels) const override

void	perform_sorter_checks (const std::vector< TransformationType > &labels) const

void	perform_blocks_checks (const std::set< TransformationType > &unique_labels) const

void	get_sorter_without_checks (const std::vector< TransformationType > &labels, Sorting &transformation) const

void	get_indices_of_blocks_without_checks (const std::set< TransformationType > &unique_labels, IndicesOfBlocksCreator &blocks) const

std::shared_ptr< const BasisAtom< Scalar > >	transformed (const Transformation< scalar_t > &transformation) const

std::shared_ptr< const BasisAtom< Scalar > >	transformed (const Sorting &transformation) const

Public Member Functions inherited from pairinteraction::TransformationBuilderInterface< traits::CrtpTraits< BasisAtom< Scalar > >::scalar_t >
virtual	~TransformationBuilderInterface ()=default

virtual const Transformation< traits::CrtpTraits< BasisAtom< Scalar > >::scalar_t > &	get_transformation () const=0

virtual Transformation< traits::CrtpTraits< BasisAtom< Scalar > >::scalar_t >	get_rotator (real_t alpha, real_t beta, real_t gamma) const=0

Transformation< traits::CrtpTraits< BasisAtom< Scalar > >::scalar_t >	get_rotator (const std::array< real_t, 3 > &to_z_axis, const std::array< real_t, 3 > &to_y_axis) const

virtual Sorting	get_sorter (const std::vector< TransformationType > &labels) const=0

virtual std::vector< IndicesOfBlock >	get_indices_of_blocks (const std::vector< TransformationType > &labels) const=0

Friends
class	Database

Additional Inherited Members
Protected Member Functions inherited from pairinteraction::Basis< BasisAtom< Scalar > >
	Basis (ketvec_t &&kets)

int	get_ket_index_from_ket (std::shared_ptr< const ket_t > ket) const

Protected Attributes inherited from pairinteraction::Basis< BasisAtom< Scalar > >
ketvec_t	kets

Detailed Description

template<typename Scalar>
class pairinteraction::BasisAtom< Scalar >

Class for creating a basis of atomic kets.

Template Parameters

Scalar Complex number type.

Definition at line 39 of file BasisAtom.hpp.

Member Typedef Documentation

◆ ket_t

template<typename Scalar >

using pairinteraction::BasisAtom< Scalar >::ket_t = typename traits::CrtpTraits<Type>::ket_t

Definition at line 48 of file BasisAtom.hpp.

◆ ketvec_t

template<typename Scalar >

using pairinteraction::BasisAtom< Scalar >::ketvec_t = typename traits::CrtpTraits<Type>::ketvec_t

Definition at line 49 of file BasisAtom.hpp.

◆ real_t

template<typename Scalar >

using pairinteraction::BasisAtom< Scalar >::real_t = typename traits::CrtpTraits<Type>::real_t

Definition at line 50 of file BasisAtom.hpp.

◆ Type

template<typename Scalar >

using pairinteraction::BasisAtom< Scalar >::Type = BasisAtom<Scalar>

Definition at line 47 of file BasisAtom.hpp.

Constructor & Destructor Documentation

◆ BasisAtom()

template<typename Scalar >

pairinteraction::BasisAtom< Scalar >::BasisAtom	(	Private	,
		ketvec_t &&	kets,
		std::string &&	id_of_kets,
		Database &	database
	)

Definition at line 11 of file BasisAtom.cpp.

References pairinteraction::Basis< BasisAtom< Scalar > >::kets.

Member Function Documentation

◆ get_database()

template<typename Scalar >

Database & pairinteraction::BasisAtom< Scalar >::get_database

Definition at line 21 of file BasisAtom.cpp.

◆ get_id_of_kets()

template<typename Scalar >

const std::string & pairinteraction::BasisAtom< Scalar >::get_id_of_kets

Definition at line 39 of file BasisAtom.cpp.

◆ get_ket_index_from_id()

template<typename Scalar >

int pairinteraction::BasisAtom< Scalar >::get_ket_index_from_id ( size_t ket_id ) const

Definition at line 31 of file BasisAtom.cpp.

◆ get_matrix_elements() [1/2]

template<typename Scalar >

Eigen::VectorX< Scalar > pairinteraction::BasisAtom< Scalar >::get_matrix_elements	(	std::shared_ptr< const ket_t >	ket,
		OperatorType	type,
		int	q = `0`
	)		const

overridevirtual

Implements pairinteraction::Basis< BasisAtom< Scalar > >.

Definition at line 44 of file BasisAtom.cpp.

◆ get_matrix_elements() [2/2]

template<typename Scalar >

Eigen::SparseMatrix< Scalar, Eigen::RowMajor > pairinteraction::BasisAtom< Scalar >::get_matrix_elements	(	std::shared_ptr< const Type >	other,
		OperatorType	type,
		int	q = `0`
	)		const

overridevirtual

Implements pairinteraction::Basis< BasisAtom< Scalar > >.

Definition at line 58 of file BasisAtom.cpp.

◆ get_species()

template<typename Scalar >

const std::string & pairinteraction::BasisAtom< Scalar >::get_species

Definition at line 26 of file BasisAtom.cpp.

Friends And Related Function Documentation

◆ Database

template<typename Scalar >

friend class Database

friend

Definition at line 43 of file BasisAtom.hpp.

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

/__w/pairinteraction/pairinteraction/src/cpp/include/pairinteraction/basis/BasisAtom.hpp
/__w/pairinteraction/pairinteraction/src/cpp/src/basis/BasisAtom.cpp

Public Types

Public Member Functions

Friends

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ ket_t

◆ ketvec_t

◆ real_t

◆ Type

Constructor & Destructor Documentation

◆ BasisAtom()

Member Function Documentation

◆ get_database()

◆ get_id_of_kets()

◆ get_ket_index_from_id()

◆ get_matrix_elements() [1/2]

◆ get_matrix_elements() [2/2]

◆ get_species()

Friends And Related Function Documentation

◆ Database