Namespaces
namespace	args

namespace	euler

namespace	maths

namespace	paths

namespace	spherical

namespace	traits

namespace	utils

namespace	wigner

Data Structures
struct	AtomDescriptionByParameters

struct	AtomDescriptionByRanges

class	Basis
	Base class for a basis. More...

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

class	BasisAtomCreator
	Builder class for creating BasisAtom objects. More...

class	BasisPair

class	BasisPairCreator

class	Database

struct	database_dir_noexcept

class	DiagonalizerEigen

class	DiagonalizerFeast

class	DiagonalizerInterface

class	DiagonalizerLapackeEvd

class	DiagonalizerLapackeEvr

struct	EigenSystemH

class	GitHubDownloader

class	GreenTensor

struct	IndicesOfBlock

class	IndicesOfBlocksCreator

struct	Info

class	Ket
	Base class for a ket. More...

class	KetAtom
	Class for representing atomic kets. More...

class	KetAtomCreator
	Builder class for creating KetAtom objects. More...

class	KetPair

class	MockDownloader

class	Operator

class	OperatorAtom

struct	OperatorMatrices

class	OperatorPair

class	ParquetManager

class	Range

struct	Sorting

class	System

class	SystemAtom

class	SystemPair

struct	Transformation

class	TransformationBuilderInterface

Enumerations
enum class	FloatType { FLOAT32 , FLOAT64 }

enum class	OperatorType { ZERO , ENERGY , ELECTRIC_DIPOLE , ELECTRIC_QUADRUPOLE , ELECTRIC_QUADRUPOLE_ZERO , ELECTRIC_OCTUPOLE , MAGNETIC_DIPOLE , IDENTITY , ARBITRARY }

enum class	Parity : int { ODD = -1 , EVEN = 1 , UNKNOWN = 2 }

enum class	TransformationType : unsigned char { IDENTITY = 0 , SORT_BY_KET = 1 << 0 , SORT_BY_QUANTUM_NUMBER_F = 1 << 1 , SORT_BY_QUANTUM_NUMBER_M = 1 << 2 , SORT_BY_PARITY = 1 << 3 , SORT_BY_ENERGY = 1 << 4 , ROTATE = 1 << 5 , ARBITRARY = 1 << 6 }

Functions
template<typename Derived >
void	diagonalize (std::initializer_list< std::reference_wrapper< Derived > > systems, const DiagonalizerInterface< typename Derived::scalar_t > &diagonalizer, std::optional< typename Derived::real_t > min_eigenenergy={}, std::optional< typename Derived::real_t > max_eigenenergy={}, double rtol=1e-6)

template<typename Derived >
void	diagonalize (std::vector< Derived > &systems, const DiagonalizerInterface< typename Derived::scalar_t > &diagonalizer, std::optional< typename Derived::real_t > min_eigenenergy={}, std::optional< typename Derived::real_t > max_eigenenergy={}, double rtol=1e-6)

template<typename Derived >
void	diagonalize (std::vector< std::reference_wrapper< Derived > > systems, const DiagonalizerInterface< typename Derived::scalar_t > &diagonalizer, std::optional< typename Derived::real_t > min_eigenenergy={}, std::optional< typename Derived::real_t > max_eigenenergy={}, double rtol=1e-6)

std::ostream &	operator<< (std::ostream &os, const Parity &parity)

constexpr TransformationType	operator& (TransformationType x, TransformationType y)

constexpr TransformationType	operator\| (TransformationType x, TransformationType y)

constexpr TransformationType	operator~ (TransformationType x)

template<typename Derived >
Derived	operator* (const typename Operator< Derived >::scalar_t &lhs, const Operator< Derived > &rhs)

template<typename Derived >
Derived	operator* (const Operator< Derived > &lhs, const typename Operator< Derived >::scalar_t &rhs)

template<typename Derived >
Derived	operator/ (const Operator< Derived > &lhs, const typename Operator< Derived >::scalar_t &rhs)

template<typename Derived >
Derived &	operator+= (Operator< Derived > &lhs, const Operator< Derived > &rhs)

template<typename Derived >
Derived &	operator-= (Operator< Derived > &lhs, const Operator< Derived > &rhs)

template<typename Derived >
Derived	operator+ (const Operator< Derived > &lhs, const Operator< Derived > &rhs)

template<typename Derived >
Derived	operator- (const Operator< Derived > &lhs, const Operator< Derived > &rhs)

int	run_unit_tests (int argc=0, char **argv={}, bool download_missing=false, bool use_cache=true, std::filesystem::path database_dir="")

void	setup ()

	DOCTEST_TEST_CASE ("create a basis for strontium 88")

	DOCTEST_TEST_CASE ("create a basis for strontium 87")

	DOCTEST_TEST_CASE ("create a basis from kets")

	DOCTEST_TEST_CASE ("create a basis and sort it according to parity and m")

	DOCTEST_TEST_CASE ("calculation of matrix elements")

	DOCTEST_TEST_CASE ("create a BasisPair")

	DOCTEST_TEST_CASE ("get matrix elements in the pair basis")

	DOCTEST_TEST_CASE ("get a KetAtom")

	DOCTEST_TEST_CASE ("too large quantum number m")

	DOCTEST_TEST_CASE ("not uniquely specified ket")

	DOCTEST_TEST_CASE ("uniquely specified ket")

	DOCTEST_TEST_CASE ("get a BasisAtom")

	DOCTEST_TEST_CASE ("get an OperatorAtom")

	DOCTEST_TEST_CASE ("Get rate limit with GitHubDownloader")

	DOCTEST_TEST_CASE ("Download content with GitHubDownloader" *doctest::skip(true))

	TEST_CASE ("ParquetManager functionality with mocked downloader")

	DOCTEST_TEST_CASE ("ParquetManager functionality with github downloader")

	DOCTEST_TEST_CASE ("compare parities")

	DOCTEST_TEST_CASE ("print parities")

	DOCTEST_TEST_CASE ("sort parities")

	DOCTEST_TEST_CASE ("constructing a class derived from ket")

	DOCTEST_TEST_CASE ("create a ket for rubidium")

	DOCTEST_TEST_CASE ("create a ket for strontium")

	DOCTEST_TEST_CASE ("test for equality")

	DOCTEST_TEST_CASE ("construct and diagonalize a small Hamiltonian")

	DOCTEST_TEST_CASE ("construct and diagonalize two Hamiltonians in parallel")

	DOCTEST_TEST_CASE ("construct and diagonalize multiple Hamiltonians in parallel" *doctest::skip(true))

	DOCTEST_TEST_CASE ("construct and diagonalize a Hamiltonian using different methods")

	DOCTEST_TEST_CASE ("construct and diagonalize a Hamiltonian with energy restrictions")

	DOCTEST_TEST_CASE ("handle it gracefully if no eigenenergies are within energy restrictions")

template<typename Scalar >
GreenTensor< Scalar >	construct_green_tensor (const std::array< typename traits::NumTraits< Scalar >::real_t, 3 > &distance_vector, int interaction_order)

template<typename Scalar >
OperatorMatrices< Scalar >	construct_operator_matrices (const GreenTensor< Scalar > &green_tensor, const std::shared_ptr< const BasisAtom< Scalar > > &basis1, const std::shared_ptr< const BasisAtom< Scalar > > &basis2)

	DOCTEST_TEST_CASE ("construct a pair Hamiltonian")

	DOCTEST_TEST_CASE ("construction of rotation matrixes")

	DOCTEST_TEST_CASE ("construction of zyz euler angles")

	DOCTEST_TEST_CASE ("convert cartesian to spherical basis")

	DOCTEST_TEST_CASE ("construction of wigner D matrix")

Variables
constexpr int	VERSION_MAJOR = 2

constexpr int	VERSION_MINOR = 0

constexpr int	VERSION_PATCH = 0

constexpr int	COMPATIBLE_DATABASE_VERSION_MAJOR = 1

constexpr double	VOLT_PER_CM_IN_ATOMIC_UNITS = 1 / 5.14220675112e9

constexpr double	HARTREE_IN_GHZ = 6579683.920501762

constexpr double	UM_IN_ATOMIC_UNITS = 1 / 5.29177210544e-5

constexpr std::array< std::string_view, 6 >	quantum_number_l_labels = {"S", "P", "D", "F", "G", "H"}

Enumeration Type Documentation

◆ FloatType

enum class pairinteraction::FloatType

strong

Enumerator
FLOAT32
FLOAT64

Definition at line 8 of file FloatType.hpp.

◆ OperatorType

enum class pairinteraction::OperatorType

strong

Enumerator
ZERO
ENERGY
ELECTRIC_DIPOLE
ELECTRIC_QUADRUPOLE
ELECTRIC_QUADRUPOLE_ZERO
ELECTRIC_OCTUPOLE
MAGNETIC_DIPOLE
IDENTITY
ARBITRARY

Definition at line 7 of file OperatorType.hpp.

◆ Parity

enum class pairinteraction::Parity : int

strong

Enumerator
ODD
EVEN
UNKNOWN

Definition at line 11 of file Parity.hpp.

◆ TransformationType

enum class pairinteraction::TransformationType : unsigned char

strong

Enumerator
IDENTITY
SORT_BY_KET
SORT_BY_QUANTUM_NUMBER_F
SORT_BY_QUANTUM_NUMBER_M
SORT_BY_PARITY
SORT_BY_ENERGY
ROTATE
ARBITRARY

Definition at line 10 of file TransformationType.hpp.

Function Documentation

◆ construct_green_tensor()

template<typename Scalar >

GreenTensor< Scalar > pairinteraction::construct_green_tensor	(	const std::array< typename traits::NumTraits< Scalar >::real_t, 3 > &	distance_vector,
		int	interaction_order
	)

Definition at line 43 of file SystemPair.cpp.

References pairinteraction::GreenTensor< Scalar >::set_entries().

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◆ construct_operator_matrices()

template<typename Scalar >

OperatorMatrices< Scalar > pairinteraction::construct_operator_matrices	(	const GreenTensor< Scalar > &	green_tensor,
		const std::shared_ptr< const BasisAtom< Scalar > > &	basis1,
		const std::shared_ptr< const BasisAtom< Scalar > > &	basis2
	)

Definition at line 184 of file SystemPair.cpp.

References pairinteraction::OperatorMatrices< Scalar >::d1, pairinteraction::OperatorMatrices< Scalar >::d2, ELECTRIC_DIPOLE, ELECTRIC_QUADRUPOLE, ELECTRIC_QUADRUPOLE_ZERO, pairinteraction::GreenTensor< Scalar >::get_entries(), pairinteraction::OperatorMatrices< Scalar >::q1, and pairinteraction::OperatorMatrices< Scalar >::q2.

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◆ diagonalize() [1/3]

template<typename Derived >

void pairinteraction::diagonalize	(	std::initializer_list< std::reference_wrapper< Derived > >	systems,
		const DiagonalizerInterface< typename Derived::scalar_t > &	diagonalizer,
		std::optional< typename Derived::real_t >	min_eigenenergy = `{}`,
		std::optional< typename Derived::real_t >	max_eigenenergy = `{}`,
		double	rtol = `1e-6`
	)

Definition at line 17 of file diagonalize.cpp.

Referenced by main().

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◆ diagonalize() [2/3]

template<typename Derived >

void pairinteraction::diagonalize	(	std::vector< Derived > &	systems,
		const DiagonalizerInterface< typename Derived::scalar_t > &	diagonalizer,
		std::optional< typename Derived::real_t >	min_eigenenergy = `{}`,
		std::optional< typename Derived::real_t >	max_eigenenergy = `{}`,
		double	rtol = `1e-6`
	)

Definition at line 30 of file diagonalize.cpp.

◆ diagonalize() [3/3]

template<typename Derived >

void pairinteraction::diagonalize	(	std::vector< std::reference_wrapper< Derived > >	systems,
		const DiagonalizerInterface< typename Derived::scalar_t > &	diagonalizer,
		std::optional< typename Derived::real_t >	min_eigenenergy = `{}`,
		std::optional< typename Derived::real_t >	max_eigenenergy = `{}`,
		double	rtol = `1e-6`
	)

Definition at line 43 of file diagonalize.cpp.

◆ DOCTEST_TEST_CASE() [1/34]

pairinteraction::DOCTEST_TEST_CASE ( "calculation of matrix elements" )

Definition at line 115 of file BasisAtomCreator.test.cpp.

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◆ DOCTEST_TEST_CASE() [2/34]

pairinteraction::DOCTEST_TEST_CASE ( "compare parities" )

Definition at line 11 of file Parity.test.cpp.

References EVEN, ODD, and UNKNOWN.

◆ DOCTEST_TEST_CASE() [3/34]

pairinteraction::DOCTEST_TEST_CASE ( "construct a pair Hamiltonian" )

Definition at line 29 of file SystemPair.test.cpp.

References pairinteraction::BasisPairCreator< Scalar >::add(), pairinteraction::Database::get_global_instance(), pairinteraction::SystemAtom< Scalar >::set_electric_field(), pairinteraction::BasisAtomCreator< Scalar >::set_species(), UM_IN_ATOMIC_UNITS, and VOLT_PER_CM_IN_ATOMIC_UNITS.

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◆ DOCTEST_TEST_CASE() [4/34]

pairinteraction::DOCTEST_TEST_CASE ( "construct and diagonalize a Hamiltonian using different methods" )

Definition at line 126 of file SystemAtom.test.cpp.

References pairinteraction::System< Derived >::diagonalize(), FLOAT32, pairinteraction::System< Derived >::get_eigenenergies(), pairinteraction::Database::get_global_instance(), pairinteraction::System< Derived >::get_matrix(), pairinteraction::BasisAtomCreator< Scalar >::restrict_quantum_number_n(), pairinteraction::SystemAtom< Scalar >::set_electric_field(), and VOLT_PER_CM_IN_ATOMIC_UNITS.

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◆ DOCTEST_TEST_CASE() [5/34]

pairinteraction::DOCTEST_TEST_CASE ( "construct and diagonalize a Hamiltonian with energy restrictions" )

Definition at line 212 of file SystemAtom.test.cpp.

References FLOAT64, pairinteraction::Database::get_global_instance(), pairinteraction::BasisAtomCreator< Scalar >::set_species(), and VOLT_PER_CM_IN_ATOMIC_UNITS.

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◆ DOCTEST_TEST_CASE() [6/34]

pairinteraction::DOCTEST_TEST_CASE ( "construct and diagonalize a small Hamiltonian" )

Definition at line 25 of file SystemAtom.test.cpp.

References pairinteraction::BasisAtomCreator< Scalar >::append_ket(), pairinteraction::KetAtomCreator::create(), pairinteraction::Database::get_global_instance(), pairinteraction::KetAtomCreator::set_quantum_number_j(), pairinteraction::KetAtomCreator::set_quantum_number_l(), pairinteraction::KetAtomCreator::set_quantum_number_m(), pairinteraction::KetAtomCreator::set_quantum_number_n(), and pairinteraction::KetAtomCreator::set_species().

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◆ DOCTEST_TEST_CASE() [7/34]

pairinteraction::DOCTEST_TEST_CASE ( "construct and diagonalize multiple Hamiltonians in parallel" * doctest::skiptrue )

Definition at line 96 of file SystemAtom.test.cpp.

References pairinteraction::Database::get_global_instance(), pairinteraction::BasisAtomCreator< Scalar >::restrict_quantum_number_nu(), and pairinteraction::SystemAtom< Scalar >::set_electric_field().

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◆ DOCTEST_TEST_CASE() [8/34]

pairinteraction::DOCTEST_TEST_CASE ( "construct and diagonalize two Hamiltonians in parallel" )

Definition at line 66 of file SystemAtom.test.cpp.

References pairinteraction::Database::get_global_instance(), pairinteraction::System< Derived >::get_matrix(), pairinteraction::BasisAtomCreator< Scalar >::restrict_quantum_number_n(), and pairinteraction::SystemAtom< Scalar >::set_electric_field().

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◆ DOCTEST_TEST_CASE() [9/34]

pairinteraction::DOCTEST_TEST_CASE ( "constructing a class derived from ket" )

Definition at line 14 of file Ket.test.cpp.

References EVEN, and pairinteraction::Ket::quantum_number_m.

◆ DOCTEST_TEST_CASE() [10/34]

pairinteraction::DOCTEST_TEST_CASE ( "construction of rotation matrixes" )

Definition at line 10 of file euler.test.cpp.

◆ DOCTEST_TEST_CASE() [11/34]

pairinteraction::DOCTEST_TEST_CASE ( "construction of wigner D matrix" )

Definition at line 11 of file wigner.test.cpp.

◆ DOCTEST_TEST_CASE() [12/34]

pairinteraction::DOCTEST_TEST_CASE ( "construction of zyz euler angles" )

Definition at line 32 of file euler.test.cpp.

◆ DOCTEST_TEST_CASE() [13/34]

pairinteraction::DOCTEST_TEST_CASE ( "convert cartesian to spherical basis" )

Definition at line 9 of file spherical.test.cpp.

References pairinteraction::spherical::CARTESIAN_TO_SPHERICAL_KAPPA1, and pairinteraction::spherical::CARTESIAN_TO_SPHERICAL_KAPPA2.

◆ DOCTEST_TEST_CASE() [14/34]

pairinteraction::DOCTEST_TEST_CASE ( "create a basis and sort it according to parity and m" )

Definition at line 62 of file BasisAtomCreator.test.cpp.

References ARBITRARY, pairinteraction::Database::get_global_instance(), ODD, pairinteraction::BasisAtomCreator< Scalar >::set_species(), SORT_BY_PARITY, and SORT_BY_QUANTUM_NUMBER_M.

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◆ DOCTEST_TEST_CASE() [15/34]

pairinteraction::DOCTEST_TEST_CASE ( "create a basis for strontium 87" )

Definition at line 35 of file BasisAtomCreator.test.cpp.

References pairinteraction::Database::get_global_instance(), and pairinteraction::BasisAtomCreator< Scalar >::set_species().

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◆ DOCTEST_TEST_CASE() [16/34]

pairinteraction::DOCTEST_TEST_CASE ( "create a basis for strontium 88" )

Definition at line 22 of file BasisAtomCreator.test.cpp.

References pairinteraction::Database::get_global_instance(), and pairinteraction::BasisAtomCreator< Scalar >::set_species().

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◆ DOCTEST_TEST_CASE() [17/34]

pairinteraction::DOCTEST_TEST_CASE ( "create a basis from kets" )

Definition at line 48 of file BasisAtomCreator.test.cpp.

References pairinteraction::BasisAtomCreator< Scalar >::append_ket(), pairinteraction::KetAtomCreator::create(), and pairinteraction::Database::get_global_instance().

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◆ DOCTEST_TEST_CASE() [18/34]

pairinteraction::DOCTEST_TEST_CASE ( "create a BasisPair" )

Definition at line 29 of file BasisPairCreator.test.cpp.

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◆ DOCTEST_TEST_CASE() [19/34]

pairinteraction::DOCTEST_TEST_CASE ( "create a ket for rubidium" )

Definition at line 12 of file KetAtomCreator.test.cpp.

References pairinteraction::KetAtomCreator::create(), pairinteraction::Database::get_global_instance(), and ODD.

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◆ DOCTEST_TEST_CASE() [20/34]

pairinteraction::DOCTEST_TEST_CASE ( "create a ket for strontium" )

Definition at line 26 of file KetAtomCreator.test.cpp.

References pairinteraction::KetAtomCreator::create(), pairinteraction::Database::get_global_instance(), ODD, pairinteraction::KetAtomCreator::set_quantum_number_f(), pairinteraction::KetAtomCreator::set_quantum_number_l(), pairinteraction::KetAtomCreator::set_quantum_number_m(), pairinteraction::KetAtomCreator::set_quantum_number_n(), pairinteraction::KetAtomCreator::set_quantum_number_s(), and pairinteraction::KetAtomCreator::set_species().

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◆ DOCTEST_TEST_CASE() [21/34]

pairinteraction::DOCTEST_TEST_CASE ( "Download content with GitHubDownloader" * doctest::skiptrue )

Definition at line 28 of file GitHubDownloader.test.cpp.

References pairinteraction::GitHubDownloader::download(), and pairinteraction::Database::get_global_instance().

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◆ DOCTEST_TEST_CASE() [22/34]

pairinteraction::DOCTEST_TEST_CASE ( "get a BasisAtom" )

Definition at line 63 of file Database.test.cpp.

References pairinteraction::Database::get_basis(), pairinteraction::Database::get_global_instance(), pairinteraction::AtomDescriptionByRanges::range_quantum_number_l, and pairinteraction::AtomDescriptionByRanges::range_quantum_number_n.

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◆ DOCTEST_TEST_CASE() [23/34]

pairinteraction::DOCTEST_TEST_CASE ( "get a KetAtom" )

Definition at line 16 of file Database.test.cpp.

References pairinteraction::Database::get_global_instance(), pairinteraction::Database::get_ket(), pairinteraction::AtomDescriptionByParameters::quantum_number_l, pairinteraction::AtomDescriptionByParameters::quantum_number_m, and pairinteraction::AtomDescriptionByParameters::quantum_number_n.

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◆ DOCTEST_TEST_CASE() [24/34]

pairinteraction::DOCTEST_TEST_CASE ( "get an OperatorAtom" )

Definition at line 77 of file Database.test.cpp.

References ELECTRIC_DIPOLE, pairinteraction::Database::get_basis(), pairinteraction::Database::get_global_instance(), pairinteraction::Database::get_matrix_elements(), pairinteraction::AtomDescriptionByRanges::range_quantum_number_l, and pairinteraction::AtomDescriptionByRanges::range_quantum_number_n.

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◆ DOCTEST_TEST_CASE() [25/34]

pairinteraction::DOCTEST_TEST_CASE ( "get matrix elements in the pair basis" )

Definition at line 98 of file BasisPairCreator.test.cpp.

References pairinteraction::BasisPairCreator< Scalar >::add(), pairinteraction::KetAtomCreator::create(), pairinteraction::System< Derived >::diagonalize(), ELECTRIC_DIPOLE, ENERGY, pairinteraction::System< Derived >::get_eigenbasis(), pairinteraction::Database::get_global_instance(), HARTREE_IN_GHZ, IDENTITY, pairinteraction::SystemPair< Scalar >::set_distance_vector(), pairinteraction::SystemAtom< Scalar >::set_electric_field(), pairinteraction::KetAtomCreator::set_quantum_number_l(), pairinteraction::KetAtomCreator::set_quantum_number_m(), pairinteraction::KetAtomCreator::set_quantum_number_n(), pairinteraction::BasisAtomCreator< Scalar >::set_species(), pairinteraction::KetAtomCreator::set_species(), UM_IN_ATOMIC_UNITS, and VOLT_PER_CM_IN_ATOMIC_UNITS.

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◆ DOCTEST_TEST_CASE() [26/34]

pairinteraction::DOCTEST_TEST_CASE ( "Get rate limit with GitHubDownloader" )

Definition at line 13 of file GitHubDownloader.test.cpp.

References pairinteraction::Database::get_global_instance(), and pairinteraction::GitHubDownloader::get_rate_limit().

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◆ DOCTEST_TEST_CASE() [27/34]

pairinteraction::DOCTEST_TEST_CASE ( "handle it gracefully if no eigenenergies are within energy restrictions" )

Definition at line 292 of file SystemAtom.test.cpp.

References pairinteraction::Database::get_global_instance(), pairinteraction::BasisAtomCreator< Scalar >::set_species(), and VOLT_PER_CM_IN_ATOMIC_UNITS.

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◆ DOCTEST_TEST_CASE() [28/34]

pairinteraction::DOCTEST_TEST_CASE ( "not uniquely specified ket" )

Definition at line 40 of file Database.test.cpp.

References pairinteraction::Database::get_global_instance(), pairinteraction::Database::get_ket(), pairinteraction::AtomDescriptionByParameters::quantum_number_l, pairinteraction::AtomDescriptionByParameters::quantum_number_m, and pairinteraction::AtomDescriptionByParameters::quantum_number_n.

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◆ DOCTEST_TEST_CASE() [29/34]

pairinteraction::DOCTEST_TEST_CASE ( "ParquetManager functionality with github downloader" )

Definition at line 112 of file ParquetManager.test.cpp.

References pairinteraction::Database::get_global_instance(), pairinteraction::ParquetManager::get_versions_info(), pairinteraction::ParquetManager::scan_local(), and pairinteraction::ParquetManager::scan_remote().

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◆ DOCTEST_TEST_CASE() [30/34]

pairinteraction::DOCTEST_TEST_CASE ( "print parities" )

Definition at line 19 of file Parity.test.cpp.

References EVEN, ODD, and UNKNOWN.

◆ DOCTEST_TEST_CASE() [31/34]

pairinteraction::DOCTEST_TEST_CASE ( "sort parities" )

Definition at line 30 of file Parity.test.cpp.

References EVEN, ODD, and UNKNOWN.

◆ DOCTEST_TEST_CASE() [32/34]

pairinteraction::DOCTEST_TEST_CASE ( "test for equality" )

Definition at line 44 of file KetAtomCreator.test.cpp.

References pairinteraction::KetAtomCreator::create(), and pairinteraction::Database::get_global_instance().

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◆ DOCTEST_TEST_CASE() [33/34]

pairinteraction::DOCTEST_TEST_CASE ( "too large quantum number m" )

Definition at line 29 of file Database.test.cpp.

References pairinteraction::Database::get_global_instance(), pairinteraction::Database::get_ket(), pairinteraction::AtomDescriptionByParameters::quantum_number_l, pairinteraction::AtomDescriptionByParameters::quantum_number_m, and pairinteraction::AtomDescriptionByParameters::quantum_number_n.

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◆ DOCTEST_TEST_CASE() [34/34]

pairinteraction::DOCTEST_TEST_CASE ( "uniquely specified ket" )

Definition at line 51 of file Database.test.cpp.

References pairinteraction::Database::get_global_instance(), pairinteraction::Database::get_ket(), pairinteraction::AtomDescriptionByParameters::quantum_number_j, pairinteraction::AtomDescriptionByParameters::quantum_number_l, pairinteraction::AtomDescriptionByParameters::quantum_number_m, and pairinteraction::AtomDescriptionByParameters::quantum_number_n.

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◆ operator&()

constexpr TransformationType pairinteraction::operator&	(	TransformationType	x,
		TransformationType	y
	)

inlineconstexpr

Definition at line 21 of file TransformationType.hpp.

◆ operator*() [1/2]

template<typename Derived >

Derived pairinteraction::operator*	(	const Operator< Derived > &	lhs,
		const typename Operator< Derived >::scalar_t &	rhs
	)

Definition at line 216 of file Operator.cpp.

◆ operator*() [2/2]

template<typename Derived >

Derived pairinteraction::operator*	(	const typename Operator< Derived >::scalar_t &	lhs,
		const Operator< Derived > &	rhs
	)

Definition at line 209 of file Operator.cpp.

◆ operator+()

template<typename Derived >

Derived pairinteraction::operator+	(	const Operator< Derived > &	lhs,
		const Operator< Derived > &	rhs
	)

Definition at line 248 of file Operator.cpp.

◆ operator+=()

template<typename Derived >

Derived & pairinteraction::operator+=	(	Operator< Derived > &	lhs,
		const Operator< Derived > &	rhs
	)

Definition at line 230 of file Operator.cpp.

◆ operator-()

template<typename Derived >

Derived pairinteraction::operator-	(	const Operator< Derived > &	lhs,
		const Operator< Derived > &	rhs
	)

Definition at line 258 of file Operator.cpp.

◆ operator-=()

template<typename Derived >

Derived & pairinteraction::operator-=	(	Operator< Derived > &	lhs,
		const Operator< Derived > &	rhs
	)

Definition at line 239 of file Operator.cpp.

◆ operator/()

template<typename Derived >

Derived pairinteraction::operator/	(	const Operator< Derived > &	lhs,
		const typename Operator< Derived >::scalar_t &	rhs
	)

Definition at line 223 of file Operator.cpp.

◆ operator<<()

std::ostream & pairinteraction::operator<<	(	std::ostream &	os,
		const Parity &	parity
	)

inline

Definition at line 13 of file Parity.hpp.

References EVEN, and ODD.

◆ operator|()

constexpr TransformationType pairinteraction::operator\|	(	TransformationType	x,
		TransformationType	y
	)

inlineconstexpr

Definition at line 25 of file TransformationType.hpp.

◆ operator~()

constexpr TransformationType pairinteraction::operator~ ( TransformationType x )

inlineconstexpr

Definition at line 29 of file TransformationType.hpp.

◆ run_unit_tests()

int pairinteraction::run_unit_tests	(	int	argc = `0`,
		char **	argv = `{}`,
		bool	download_missing = `false`,
		bool	use_cache = `true`,
		std::filesystem::path	database_dir = `""`
	)

Definition at line 246 of file run_unit_tests.cpp.

References pairinteraction::paths::get_cache_directory(), pairinteraction::Database::get_global_instance(), OS_NAME, VERSION_MAJOR, VERSION_MINOR, and VERSION_PATCH.

Referenced by bind_run_unit_tests(), and main().

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◆ setup()

void pairinteraction::setup ( )

Definition at line 18 of file setup.cpp.

References pairinteraction::paths::get_cache_directory().

Referenced by main().

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◆ TEST_CASE()

pairinteraction::TEST_CASE ( "ParquetManager functionality with mocked downloader" )

Definition at line 64 of file ParquetManager.test.cpp.

References pairinteraction::ParquetManager::get_path(), pairinteraction::ParquetManager::scan_local(), and pairinteraction::ParquetManager::scan_remote().

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Variable Documentation

◆ COMPATIBLE_DATABASE_VERSION_MAJOR

constexpr int pairinteraction::COMPATIBLE_DATABASE_VERSION_MAJOR = 1

inlineconstexpr

Definition at line 12 of file version.hpp.

Referenced by pairinteraction::ParquetManager::get_versions_info(), pairinteraction::ParquetManager::scan_local(), and pairinteraction::ParquetManager::scan_remote().

◆ HARTREE_IN_GHZ

constexpr double pairinteraction::HARTREE_IN_GHZ = 6579683.920501762

constexpr

Definition at line 25 of file BasisPairCreator.test.cpp.

Referenced by DOCTEST_TEST_CASE().

◆ quantum_number_l_labels

constexpr std::array<std::string_view, 6> pairinteraction::quantum_number_l_labels = {"S", "P", "D", "F", "G", "H"}

constexpr

Definition at line 19 of file KetAtom.cpp.

Referenced by pairinteraction::KetAtom::get_label().

◆ UM_IN_ATOMIC_UNITS

constexpr double pairinteraction::UM_IN_ATOMIC_UNITS = 1 / 5.29177210544e-5

constexpr

Definition at line 27 of file BasisPairCreator.test.cpp.

Referenced by DOCTEST_TEST_CASE().

◆ VERSION_MAJOR

constexpr int pairinteraction::VERSION_MAJOR = 2

inlineconstexpr

Definition at line 8 of file version.hpp.

Referenced by bind_version(), and run_unit_tests().

◆ VERSION_MINOR

constexpr int pairinteraction::VERSION_MINOR = 0

inlineconstexpr

Definition at line 9 of file version.hpp.

Referenced by bind_version(), and run_unit_tests().

◆ VERSION_PATCH

constexpr int pairinteraction::VERSION_PATCH = 0

inlineconstexpr

Definition at line 10 of file version.hpp.

Referenced by bind_version(), and run_unit_tests().

◆ VOLT_PER_CM_IN_ATOMIC_UNITS

constexpr double pairinteraction::VOLT_PER_CM_IN_ATOMIC_UNITS = 1 / 5.14220675112e9

constexpr

Definition at line 20 of file BasisAtomCreator.test.cpp.

Referenced by DOCTEST_TEST_CASE().

Namespaces

Data Structures

Enumerations

Functions

Variables

Enumeration Type Documentation

◆ FloatType

◆ OperatorType

◆ Parity

◆ TransformationType

Function Documentation

◆ construct_green_tensor()

◆ construct_operator_matrices()

◆ diagonalize() [1/3]

◆ diagonalize() [2/3]

◆ diagonalize() [3/3]

◆ DOCTEST_TEST_CASE() [1/34]

◆ DOCTEST_TEST_CASE() [2/34]

◆ DOCTEST_TEST_CASE() [3/34]

◆ DOCTEST_TEST_CASE() [4/34]

◆ DOCTEST_TEST_CASE() [5/34]

◆ DOCTEST_TEST_CASE() [6/34]

◆ DOCTEST_TEST_CASE() [7/34]

◆ DOCTEST_TEST_CASE() [8/34]

◆ DOCTEST_TEST_CASE() [9/34]

◆ DOCTEST_TEST_CASE() [10/34]

◆ DOCTEST_TEST_CASE() [11/34]

◆ DOCTEST_TEST_CASE() [12/34]

◆ DOCTEST_TEST_CASE() [13/34]

◆ DOCTEST_TEST_CASE() [14/34]

◆ DOCTEST_TEST_CASE() [15/34]

◆ DOCTEST_TEST_CASE() [16/34]

◆ DOCTEST_TEST_CASE() [17/34]

◆ DOCTEST_TEST_CASE() [18/34]

◆ DOCTEST_TEST_CASE() [19/34]

◆ DOCTEST_TEST_CASE() [20/34]

◆ DOCTEST_TEST_CASE() [21/34]

◆ DOCTEST_TEST_CASE() [22/34]

◆ DOCTEST_TEST_CASE() [23/34]

◆ DOCTEST_TEST_CASE() [24/34]

◆ DOCTEST_TEST_CASE() [25/34]

◆ DOCTEST_TEST_CASE() [26/34]

◆ DOCTEST_TEST_CASE() [27/34]

◆ DOCTEST_TEST_CASE() [28/34]

◆ DOCTEST_TEST_CASE() [29/34]

◆ DOCTEST_TEST_CASE() [30/34]

◆ DOCTEST_TEST_CASE() [31/34]

◆ DOCTEST_TEST_CASE() [32/34]

◆ DOCTEST_TEST_CASE() [33/34]

◆ DOCTEST_TEST_CASE() [34/34]

◆ operator&()

◆ operator*() [1/2]

◆ operator*() [2/2]

◆ operator+()

◆ operator+=()

◆ operator-()

◆ operator-=()

◆ operator/()

◆ operator<<()

◆ operator|()

◆ operator~()

◆ run_unit_tests()

◆ setup()

◆ TEST_CASE()

Variable Documentation

◆ COMPATIBLE_DATABASE_VERSION_MAJOR

◆ HARTREE_IN_GHZ

◆ quantum_number_l_labels

◆ UM_IN_ATOMIC_UNITS

◆ VERSION_MAJOR

◆ VERSION_MINOR

◆ VERSION_PATCH

◆ VOLT_PER_CM_IN_ATOMIC_UNITS