C libint2::detail::__initializer
► C libint2::AbstractPurgeableStack PurgeableStack is a container that can be purged by calling purge() method
C libint2::PurgeableStack< RR >
► C libint2::PurgeableStack< T, Policy > PurgeableStack is an AbstractPurgeableStack that contains objects of type T
► C libint2::SingletonStack< RR, std::string >
C libint2::RRStackBase< RR > RRStack implements a stack of RecurrenceRelation 's which can only hold one instance of a given RR
C libint2::SingletonStack< T, KeyType > SingletonStack<T,KeyType> helps to implement Singleton-like objects of type T
C libint2::any Partial C++17 std::any implementation (and less efficient than can be)
C libint2::ArrayBraket< BFS, NP > ArrayBraket is a lightweight implementation of Braket concept
C libint2::Atom
► C std::bad_cast
C libint2::bad_any_cast
C libint2::BraketPair< BFS, BKType > BraketPair is a trimmed down version of ArrayBraket specialized for same-particle or different-particle pairs of functions
C libint2::CGShellInfo< OrderingData > Ordering maps for up to angular momentum lmax and ordering specified by CGShellOrderingSpec
C libint2::CGShellOrderingData< Ord, lmax >
C libint2::CGShellOrderingGenerator< Ord, lmax >
C libint2::CGShellOrderingGenerator< CGShellOrdering_GAMESS, lmax >
C libint2::CGShellOrderingGenerator< CGShellOrdering_MOLDEN, lmax >
C libint2::CGShellOrderingGenerator< CGShellOrdering_ORCA, lmax >
C libint2::CGShellOrderingGenerator< CGShellOrdering_Standard, lmax >
C libint2::ChildFactory< GenRR, ChildType > Helps GenericRecurrenceRelation to work around the compiler problem with make_child
C libint2::ClassInfo< T > Objects of this type provide limited information about the class at runtime
C libint2::ClassRegistry This is a unique registry of classes
C libint2::constants::codata_2010 2010 CODATA reference set, available at DOI 10.1103/RevModPhys.84.1527
C libint2::constants::codata_2014 2014 CODATA reference set, available at DOI 10.1103/RevModPhys.88.035009
C libint2::constants::codata_2018 2018 CODATA reference set, available at https://physics.nist.gov/cuu/pdf/wall_2018.pdf
► C libint2::CodeBlock
C libint2::ForLoop
► C libint2::CodeContext CodeContext provides context for generating code
C libint2::CppCodeContext CppCodeContext is an implementation of CodeContext for C++
C libint2::CodeSymbols Class CodeSymbols specifies a set of symbols used in a code
C libint2::CompilationParameters These are the parameters received by the compiler
► C libint2::ConstructablePolymorphically ConstructablePolymorphically is a base for all objects which can be constructed using a std::shared_ptr to a base or a std::shared_ptr to ConstructablePolymorphically
► C libint2::BFSet Set of basis functions
► C libint2::IncableBFSet Set of basis functions with incrementable/decrementable quantum numbers
C libint2::CGF 3D Cartesian Gaussian Function
C libint2::CGF1d< Axis > Cartesian components of 3D CGF = 1D CGF
C libint2::CGShell 3D Cartesian Gaussian Shell
C libint2::CGShell1d< Axis > "shell" of 1D CGFs with quantum number L is a set of 1D CGFs with quantum numbers 0
C libint2::SHGF Solid-Harmonic Gaussian Function
C libint2::SHGShell Solid-Harmonic Gaussian Shell
► C libint2::OperSet OperSet is the base class for all (sets of) operators
► C libint2::Oper< Descr::Properties >
C libint2::GenOper< Descr > GenOper is a single operator described by descriptor Descr
C libint2::Oper< Props > Oper is OperSet characterized by properties Props
► C libint2::QuantumSet QuantumSet is the base class for all (sets of) quantum numbers
C libint2::QuantumNumbers< T, N > QuantumNumbers<T,N> is a set of N quantum numbers of type T implemented in terms of std::vector
C libint2::QuantumNumbersA< T, N > QuantumNumbersA<T,N> is a set of N quantum numbers of type T implemented in terms of a C-style array
C libint2::QuantumNumbersA< T, 0 > Partial specialization of QuantumNumbersA for the case N=0
C libint2::Contractable< Derived > Use this as a base to add to Derived a "contracted()" attribute
► C libint2::Contractable< CartesianMultipole_Descr< NDIM > >
C libint2::CartesianMultipole_Descr< NDIM > Cartesian multipole operator in NDIM dimensions
► C libint2::Contractable< CGF >
C libint2::CGF 3D Cartesian Gaussian Function
► C libint2::Contractable< CGF1d< Axis > >
C libint2::CGF1d< Axis > Cartesian components of 3D CGF = 1D CGF
► C libint2::Contractable< CGShell >
C libint2::CGShell 3D Cartesian Gaussian Shell
► C libint2::Contractable< CGShell1d< Axis > >
C libint2::CGShell1d< Axis > "shell" of 1D CGFs with quantum number L is a set of 1D CGFs with quantum numbers 0
► C libint2::Contractable< GenMultSymmOper_Descr< N > >
C libint2::GenMultSymmOper_Descr< N > GenMultSymmOper is a generic multiplicative symmetric N-body operator
► C libint2::Contractable< GTG_1d_Descr >
C libint2::GTG_1d_Descr GTG_1d is the two-body 1-dimensional Gaussian geminal
► C libint2::Contractable< R12_k_G12_Descr >
C libint2::R12_k_G12_Descr R12_k_G12 is a two-body operator of form r_{12}^k * exp(-\gamma * r_{12}), where k is an integer and \gamma is a positive real number
► C libint2::Contractable< R12k_R12l_G12_Descr >
C libint2::R12k_R12l_G12_Descr R12k_R12l_G12 is a two-body operator of form ( r_{12x}^kx * r_{12y}^ky * r_{12z}^kz ) * (r_{12x}^lx * r_{12y}^ly * r_{12z}^lz ) * G12 The following restrictions are imposed: 0 <= kx+ky+kz <= 4, 0 <= lx+ly+lz <= 4
► C libint2::Contractable< SHGF >
C libint2::SHGF Solid-Harmonic Gaussian Function
► C libint2::Contractable< SHGShell >
C libint2::SHGShell Solid-Harmonic Gaussian Shell
► C libint2::Contractable< SphericalMultipole_Descr >
C libint2::SphericalMultipole_Descr Represents quantum numbers of real spherical multipole operator defined in Eqs
► C libint2::Contractable< Ti_G12_Descr >
C libint2::Ti_G12_Descr Ti_G12 is a two-body operator of form [T_i, G12], where i is particle index (0 or 1) and G12 is a Gaussian Geminal
► C libint2::Contractable< TwoPRep_Descr >
C libint2::TwoPRep_Descr TwoPRep is the two-body repulsion operator
C libint2::Shell::Contraction Contracted Gaussian = angular momentum + sph/cart flag + contraction coefficients
C libint2::detail::CoreEvalScratch< CoreEval > Some evaluators need thread-local scratch, but most don't
C libint2::detail::CoreEvalScratch< GaussianGmEval< Real, -1 > > GaussianGmEval <Real,-1> needs extra scratch data
C libint2::CR_DerivGauss_GenericInstantiator
C libint2::algebra::CTimeEntity< T >
C libint2::prefactor::CTimeSingletons< T >
C libint2::prefactor::CTimeVector3< T > Auxiliary class that write expressions with compile-time cartesian vectors
C libint2::DecontractedIntegralSet Return true if V is a decontracted IntegralSet
C libint2::Shell::defaultable_boolean
C libint2::DefaultOnePBraket< BFS > This is the implementation of the Braket concept used by GenIntegralSet_1_1
C libint2::DefaultPurgingPolicy< T > Determines whether an object should be purged from a stack
C libint2::DefaultQuantumNumbers< T, N > Default implementation of QuantumNumbers
C libint2::DefaultTwoPBraket< BFS > This is the implementation of the Braket concept used by GenIntegralSet_11_11
C libint2::os_core_ints::delta_gm_eval< Real >
C libint2::DerivMapGenerator This class statically initializes all index permutation maps for each BraKet type which requires them in Engine
C libint2::DFBasisSetGenerator This class produces density fitting basis sets for an atom from products of AO basis functions and eliminates linearly dependent functions via pivoted Cholesky decomposition see: J
C DFFockEngine
► C libint2::DGArc Class DGArc describes arcs in a directed graph
C libint2::DGArcDirect Class DGArcDirect describes arcs that does not correspond to any relationship
► C libint2::DGArcRR Class DGArcRR describes arcs correspond to recurrence relations
C libint2::DGArcRel< ArcRel > Class DGArcRel describes arcs in a directed graph which is represented by a relationship ArcRel
C libint2::DIIS< D > DIIS (`‘direct inversion of iterative subspace’') extrapolation
C libint2::DummyRandomizePolicy
C libint2::chemistry::element
► C std::enable_shared_from_this
C libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >
C libint2::GenIntegralSet< Oper, IncableBFSet, DefaultOnePBraket< BFS >::Result, DefaultOnePBraket< BFS >::Result, EmptySet >
► C libint2::GenIntegralSet< R1dotR1_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >
C libint2::R1dotR1G12_11_11< BFS > R1dotR1G12_11_11 – integral over R1dotR1_G12 operator with one bfs for each particle in bra and ket
► C libint2::GenIntegralSet< R1dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >
C libint2::R1dotR2G12_11_11< BFS >
► C libint2::GenIntegralSet< R2dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >
C libint2::R2dotR2G12_11_11< BFS > R2dotR2G12_11_11 – integral over R2dotR2_G12 operator with one bfs for each particle in bra and ket
C libint2::CppCodeContext CppCodeContext is an implementation of CodeContext for C++
C libint2::DRTree This is a directed rooted tree
C libint2::DirectedGraph DirectedGraph is an implementation of a directed graph composed of vertices represented by DGVertex objects
► C libint2::GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta > GenIntegralSet is a set of integrals over functions derived from BFS
C libint2::GenIntegralSet_11_11< BFS, Oper, AuxQuanta > Generic integral over a two-body operator with one bfs for each particle in bra and ket
C libint2::GenIntegralSet_1_1< BFS, Oper, AuxQuanta > Generic integral over a one-body operator with one bfs for each particle in bra and ket
► C libint2::RecurrenceRelation RecurrenceRelation describes all recurrence relations
► C libint2::GenericRecurrenceRelation< CR_11_DivG12prime_xTx_11< BFSet >, BFSet, GenIntegralSet_11_11< BFSet, DivG12prime_xTx, mType > >
C libint2::CR_11_DivG12prime_xTx_11< BFSet > Compute relation for 2-e integrals of the DivG12prime_xTx operators
► C libint2::GenericRecurrenceRelation< CR_11_G12TiG12_11< BFSet >, BFSet, GenIntegralSet_11_11< BFSet, G12TiG12, mType > >
C libint2::CR_11_G12TiG12_11< BFSet > Compute relation for 2-e integrals of the G12_Ti_G12 operators
► C libint2::GenericRecurrenceRelation< CR_11_GTG_11_1d< Axis >, CGShell1d< Axis >, GenIntegralSet_11_11< CGShell1d< Axis >, GTG_1d, EmptySet > >
C libint2::CR_11_GTG_11_1d< Axis > Compute relation for 1-dimensional Gaussian-type geminal integrals
► C libint2::GenericRecurrenceRelation< CR_11_R12kR12lG12_11< BFSet >, BFSet, GenIntegralSet_11_11< BFSet, R12kR12lG12, EmptySet > >
C libint2::CR_11_R12kR12lG12_11< BFSet > Compute relation for integrals of operator R12k_R12l_G12
► C libint2::GenericRecurrenceRelation< CR_11_TiG12_11< BFSet >, BFSet, GenIntegralSet_11_11< BFSet, TiG12, mType > >
C libint2::CR_11_TiG12_11< BFSet > Compute relation for 2-e integrals of the Ti_G12 operators
► C libint2::GenericRecurrenceRelation< CR_1_σpVσp_1< F >, F, GenIntegralSet_1_1< F, σpVσpOper, EmptySet > >
C libint2::CR_1_σpVσp_1< F > This computes integral of over CGShell/CGF by rewriting it as a linear combination of integrals over electrostatic potential
C libint2::GenericRecurrenceRelation< CR_DerivGauss< IntType, part, where, -1, InBra >, IntType::BasisFunctionType, IntType >
C libint2::GenericRecurrenceRelation< CR_XYZ_1_1< F, Oper, EmptySet >, F, GenIntegralSet_1_1< F, Oper, EmptySet > >
► C libint2::GenericRecurrenceRelation< VRR_11_R12kG12_11< BFSet, part, where >, BFSet, GenIntegralSet_11_11< BFSet, R12kG12, mType > >
C libint2::VRR_11_R12kG12_11< BFSet, part, where > VRR Recurrence Relation for 2-e integrals of the R12_k_G12 operators
► C libint2::GenericRecurrenceRelation< VRR_11_TwoPRep_11< BFSet, part, where >, BFSet, GenIntegralSet_11_11< BFSet, TwoPRep, mType > >
C libint2::VRR_11_TwoPRep_11< BFSet, part, where > VRR Recurrence Relation for 2-e ERI
► C libint2::GenericRecurrenceRelation< VRR_1_ElecPot_1< BFSet, where >, BFSet, GenIntegralSet_1_1< BFSet, ElecPotOper, mType > >
C libint2::VRR_1_ElecPot_1< BFSet, where > VRR Recurrence Relation for 1-e electrostatic potential integrals
► C libint2::GenericRecurrenceRelation< VRR_1_Kinetic_1< BFSet, where >, BFSet, GenIntegralSet_1_1< BFSet, KineticOper, EmptySet > >
C libint2::VRR_1_Kinetic_1< BFSet, where > VRR Recurrence Relation for 1-e kinetic energy integrals
► C libint2::GenericRecurrenceRelation< VRR_1_Overlap_1< BFSet, where >, BFSet, GenIntegralSet_1_1< BFSet, OverlapOper, EmptySet > >
C libint2::VRR_1_Overlap_1< BFSet, where > VRR Recurrence Relation for 1-e overlap integrals
► C libint2::GenericRecurrenceRelation< VRR_1_Overlap_1_1d< Axis, where >, CGF1d< Axis >, GenIntegralSet_1_1< CGF1d< Axis >, OverlapOper, EmptySet > >
C libint2::VRR_1_Overlap_1_1d< Axis, where > VRR Recurrence Relation for 1-d overlap integrals
► C libint2::GenericRecurrenceRelation< VRR_1_SMultipole_1< BFSet, where >, BFSet, GenIntegralSet_1_1< BFSet, SphericalMultipoleOper, EmptySet > >
C libint2::VRR_1_SMultipole_1< BFSet, where > VRR Recurrence Relation for 1-e spherical multipole moment aka regular solid harmonics integrals
C libint2::CR_11_R1dotR1G12_11< I, BFSet > Compute relation for 2-e integrals of the r1.r1 x G12 operators
C libint2::CR_11_R1dotR2G12_11< I, BFSet > Compute relation for 2-e integrals of the r1.r2 x G12 operators
C libint2::CR_11_R2dotR2G12_11< I, BFSet > Compute relation for 2-e integrals of the r2.r2 x G12 operators
► C libint2::GenericRecurrenceRelation< RRImpl, F, Target > RRImpl must inherit GenericRecurrenceRelation<RRImpl>
C libint2::CR_DerivGauss< IntType, part, where, trans_inv_part, trans_inv_where > Compute relation for (geometric) derivative Gaussian ints of generic type IntType
C libint2::CR_XYZ_1_1< F, Oper, AuxQuanta > This computes integral of Oper over CGShell/CGF as a product of 1-d integrals
C libint2::HRR< IntType, BFSet, part, loc_a, pos_a, loc_b, pos_b > A generic Horizontal Recurrence Relation:
C libint2::ITR_11_TwoPRep_11< ERI, BFSet, part, where > ITR (Interelectron Transfer Relation) for 2-e ERI
C libint2::IntegralSet_to_Integrals< I > IntegralSet_to_Integrals converts I, a set of integrals, to individual integrals
C libint2::Uncontract_Integral< I > Uncontract_Integral converts (a set of) contracted integral(s) to its uncontracted counterpart
► C libint2::Entity Entity is a base class for all objects that exist at compile or runtime of the generated code
C libint2::CTimeEntity< T > CTimeEntity is an Entity of type T that exists at compile-time of the generated code (hence has a value known at compile-time)
C libint2::RTimeEntity< T > RTimeEntity is an Entity of type T that exists at runtime of the generated code (hence has no value known at compile-time)
C libint2::EntityTypes::EntityType< TypeIndex >
C libint2::os_core_ints::erf_coulomb_gm_eval< Real >
C libint2::os_core_ints::erfc_coulomb_gm_eval< Real >
C libint2::ExpensiveNumbers< Real > Holds tables of expensive quantities
C libint2::ExpensiveNumbers< double >
► C libint2::molden::Export Exports LCAO coefficients in Molden format
C libint2::molden::PBCExport Extension of the Molden exporter to support JMOL extensions for crystal orbitals (see https://sourceforge.net/p/jmol/code/HEAD/tree/trunk/Jmol/src/org/jmol/adapter/readers/quantum/MoldenReader.java#l25 )
C libint2::detail::ext_stack_allocator< T, N > Allocator that uses an externally-managed stack-allocated array for allocations up to max_size, for larger allocations uses heap
C libint2::ExtractExternSymbols This class collects labels of all external non-compile-time constants
C libint2::ExtractRR This class collects all unique RRs. It uses RRStack to get their InstanceID
► C std::false_type
► C libint2::detail::IsSharedPtrHelper< std::remove_const< std::remove_reference< T >::type >::type >
C libint2::detail::IsSharedPtr< T >
C libint2::detail::IsSharedPtrHelper< typename > Can be used to determine whether a type is a std::shared_ptr
C libint2::detail::has_static_size< T >
C libint2::FixedOrderedIntegerPartitionIterator< Sequence, typename > Iterates over all partitions of a non-negative integer into nonnegative integers in reverse lexicographical order
C libint2::FmEval_Chebyshev7< Real > Computes the Boys function, $ F_m (T) = \int_0^1 u^{2m} \exp(-T u^2) \, {\rm d}u $, using 7-th order Chebyshev interpolation
C libint2::FmEval_Reference< Real > Computes the Boys function, , using single algorithm (asymptotic expansion)
C libint2::FmEval_Reference2< Real > Computes the Boys function, $ F_m (T) = \int_0^1 u^{2m} \exp(-T u^2) \, {\rm d}u $, using multi-algorithm approach (upward recursion for T>=117, and asymptotic summation for T<117)
C libint2::FmEval_Taylor< Real, INTERPOLATION_ORDER > Computes the Boys function, $ F_m (T) = \int_0^1 u^{2m} \exp(-T u^2) \, {\rm d}u $, using Taylor interpolation of up to 8-th order
C libint2::FNVStringHash FNVStringHash uses Fowler/Noll/Vo algorithm to hash a char string to a 64-bit integer
C libint2::GaussianGmEval< Real, k >
C libint2::GenericGaussDeriv< L, vectorize > Builds ( ... d a / d r_dir ... ) src0 = ( ... a+1 ... ) src1 = ( ... a-1 ... )
C libint2::GenericGmEval< GmEvalFunction >
C libint2::GraphRegistry Externally accessible registry of information about a graph
C libint2::Hashable< KeyType, KeyMP > Objects of Hashable<T> class provide hashing function key() which computes keys of type KeyType
► C libint2::Hashable< KeyTypes::InstanceID, ComputeKey >
► C libint2::DGVertex This is a vertex of a Directed Graph (DG)
C libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >
C libint2::GenIntegralSet< Oper, IncableBFSet, DefaultOnePBraket< BFS >::Result, DefaultOnePBraket< BFS >::Result, EmptySet >
C libint2::GenIntegralSet< R1dotR1_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >
C libint2::GenIntegralSet< R1dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >
C libint2::GenIntegralSet< R2dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >
C libint2::AlgebraicOperator< T > AlgebraicOperator is an algebraic operator that acts on objects of type T
C libint2::CTimeEntity< T > CTimeEntity is an Entity of type T that exists at compile-time of the generated code (hence has a value known at compile-time)
C libint2::GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta > GenIntegralSet is a set of integrals over functions derived from BFS
C libint2::RTimeEntity< T > RTimeEntity is an Entity of type T that exists at runtime of the generated code (hence has no value known at compile-time)
► C libint2::Hashable< LIBINT2_UINT_LEAST64, ComputeKey >
C libint2::CGF 3D Cartesian Gaussian Function
C libint2::CGF1d< Axis > Cartesian components of 3D CGF = 1D CGF
C libint2::CGShell1d< Axis > "shell" of 1D CGFs with quantum number L is a set of 1D CGFs with quantum numbers 0
C libint2::QuantumSet QuantumSet is the base class for all (sets of) quantum numbers
► C libint2::Hashable< LIBINT2_UINT_LEAST64, ReferToKey >
► C libint2::CartesianMultipoleQuanta< NDIM >
C libint2::CartesianMultipole_Descr< NDIM > Cartesian multipole operator in NDIM dimensions
C libint2::OriginDerivative< 3u >
C libint2::OriginDerivative< 1u >
C libint2::OriginDerivative< 3 >
C libint2::CGShell 3D Cartesian Gaussian Shell
C libint2::CartesianMultipoleQuanta< NDIM > Represents quantum numbers of cartesian multipole operator
C libint2::OriginDerivative< NDIM > Represents cartesian derivatives of atom-centered basis functions
► C libint2::SphericalMultipoleQuanta Represents quantum numbers of real spherical multipole operator defined in Eqs
C libint2::SphericalMultipole_Descr Represents quantum numbers of real spherical multipole operator defined in Eqs
► C libint2::Hashable< unsigned, ComputeKey >
C libint2::GenOper< Descr > GenOper is a single operator described by descriptor Descr
C libint2::SHGF Solid-Harmonic Gaussian Function
► C libint2::Hashable< unsigned, ReferToKey >
C libint2::SHGShell Solid-Harmonic Gaussian Shell
C libint2::ImplicitDimensions ImplicitDimensions describes basis functions or other "degrees of freedom" not actively engaged in a recurrence relation
C libint2::IntegralInTargetIntegralSet Return true if V is an Integral in an unrolled target IntegralSet
► C libint2::IntegralSet< BasisFunctionSet > This is an abstract base for sets of all types of integrals
C libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >
C libint2::GenIntegralSet< Oper, IncableBFSet, DefaultOnePBraket< BFS >::Result, DefaultOnePBraket< BFS >::Result, EmptySet >
C libint2::GenIntegralSet< R1dotR1_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >
C libint2::GenIntegralSet< R1dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >
C libint2::GenIntegralSet< R2dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >
► C libint2::IntegralSet< BFS >
C libint2::GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta > GenIntegralSet is a set of integrals over functions derived from BFS
C libint2::IntegralSet< IncableBFSet >
► C libint2::IntegralSet_to_Integrals_base IntegralSet_to_Integrals_base is dummy class used for dynamic casts only
C libint2::IntegralSet_to_Integrals< I > IntegralSet_to_Integrals converts I, a set of integrals, to individual integrals
C libint2::InternalGraphRegistry Internal registry of information
C libint2::is_vector< T >
C libint2::is_vector< simd::Vector< N, T > >
C libint2::is_vector< simd::VectorAVXDouble >
C libint2::is_vector< simd::VectorFP2Double >
C libint2::is_vector< simd::VectorQPXDouble >
C libint2::is_vector< simd::VectorSSEDouble >
C libint2::is_vector< simd::VectorSSEFloat >
C libint2::ITR_xs_xs< part, La, Lc, InBra, vectorize >
C libint2::ITR_xs_xs< 0, La, Lc, InBra, vectorize > Builds (a 0|c0) from src0 = (a-1 0|c 0) src1 = (a-1 0|c+1 0) src2 = (a-2 0|c 0) src3 = (a-1 0|c-1 0)
C libint2::ITR_xs_xs< 1, La, Lc, InBra, vectorize > Builds (a 0|c0) from src0 = (a 0|c-1 0) src1 = (a+1 0|c-1 0) src2 = (a 0|c-2 0) src3 = (a-1 0|c-1 0)
C libint2::KeyStore< T, HasAKey > If OwnsKey is true then KeyStore<T> has the key of type T, otherwise it's empty
C libint2::KeyStore< KeyType, libint2::OwnKey< KeyMP >::result >
C libint2::KeyStore< KeyTypes::InstanceID, libint2::OwnKey< KeyMP >::result >
C libint2::KeyStore< LIBINT2_UINT_LEAST64, libint2::OwnKey< KeyMP >::result >
C libint2::KeyStore< T, false >
C libint2::KeyStore< T, true >
C libint2::KeyStore< unsigned, libint2::OwnKey< KeyMP >::result >
C libint2::KeyTraits< T > KeyTraits<T> describes following properties of type T: 1) how to return objects of type T
C libint2::KeyTraits< std::string > Std::string should be returned by const reference
C libint2::KeyTraits< T[Size]> Arrays should be returned by const reference also
C libint2::KeyTypes Collection of types used for constructing keys in libint2
C libint2::Libint2Iface Libint2Iface is used to generate Libint2 interfaces
C libint2::LibraryTask A key idea introduced here is that of "task"
C libint2::LibraryTaskManager Manages tasks. This is a Singleton
C libint2::LinearCombination< C, T > Linear combination of objects of type T with coefficients of type C
► C std::logic_error
C libint2::CannotAddArc
C libint2::CannotPerformOperation This exception class is used to notify that a graph operation cannot be performed
C libint2::CodeDoesNotExist This exception used to indicate that some code hasn't been developed or generalized yet
C libint2::InputError This exception used to indicate some error in the user-provided input
C libint2::InvalidDecrement
C libint2::NotSet< T > This exception used to indicate that some property is not set
C libint2::ProgrammingError This exception used to indicate some programming error
C libint2::VertexAlreadyOnStack This exception class is used to pass the pointer to the vertex on the graph
C libint2::detail::managed_singleton< T >
C libint2::MemoryBlock< A, S > MemoryBlock<Address,Size> describes a block of raw memory addressed via Address and size described by Size
► C libint2::MemoryManager Class MemoryManager handles allocation and deallocation of raw memory (stack) provided at runtime of the library
C libint2::BestFitMemoryManager BestFitMemoryManager allocates memory by trying to find a suitable free block, which is is larger than the requested amount by at least tight_fit
C libint2::FirstFitMemoryManager FirstFitMemoryManager allocates memory by finding first suitable free block
C libint2::LastFitMemoryManager LastFitMemoryManager allocates memory by finding last suitable free block
C libint2::WorstFitMemoryManager WorstFitMemoryManager allocates memory by trying to find the largest-possible free block
C libint2::MemoryManagerFactory MemoryManagerFactory is a very dumb factory for MemoryManagers
C libint2::NotUnrolledIntegralSet Return false if V is an unrolled IntegralSet
C libint2::OperatorProperties< NP, multi, psymmetry, origin_dependent > OperatorProperties describes various properties of an operator or operator set
C libint2::algebra::OperatorTypes
C libint2::OSAVRR_sx_sx< part, Lb, Ld, vectorize >
C libint2::OSAVRR_sx_sx< 0, Lb, Ld, vectorize > Builds (0b|0d)^(m) src1 = (0b-1|0d)^(m+1) src4 = (0b-1|0d-1)^(m+1)
C libint2::OSAVRR_sx_sx_deriv< part, Lb, Ld, Da_x, Da_y, Da_z, Db_x, Db_y, Db_z, Dc_x, Dc_y, Dc_z, Dd_x, Dd_y, Dd_z, vectorize > Ahlrichs version
C libint2::OSAVRR_sx_sx_deriv< 0, Lb, Ld, Da_x, Da_y, Da_z, Db_x, Db_y, Db_z, Dc_x, Dc_y, Dc_z, Dd_x, Dd_y, Dd_z, vectorize > Builds (a 0|c0)^(m) src1 = (a-10|c0)^(m+1) src4 = (a-10|c-10)^(m+1)
C libint2::OSAVRR_xs_xs< part, La, Lc, vectorize >
C libint2::OSAVRR_xs_xs< 0, La, Lc, vectorize > Builds (a 0|c0)^(m) src1 = (a-10|c0)^(m+1) src4 = (a-10|c-10)^(m+1)
C libint2::OSAVRR_xs_xs_deriv< part, La, Lc, Da_x, Da_y, Da_z, Db_x, Db_y, Db_z, Dc_x, Dc_y, Dc_z, Dd_x, Dd_y, Dd_z, vectorize >
C libint2::OSAVRR_xs_xs_deriv< 0, La, Lc, Da_x, Da_y, Da_z, Db_x, Db_y, Db_z, Dc_x, Dc_y, Dc_z, Dd_x, Dd_y, Dd_z, vectorize > Builds (a 0|c0)^(m) src1 = (a-10|c0)^(m+1) src4 = (a-10|c-10)^(m+1)
C libint2::OSVRR_sx_sx< part, Lb, Ld, unit_a, vectorize >
C libint2::OSVRR_sx_sx< 0, Lb, Ld, unit_a, vectorize > Builds (0b|0d)^(m) src0 = (0b-1|0d)^(m) // ignored if unit_a = true src1 = (0b-1|0d)^(m+1) src2 = (0b-2|0d)^(m) src3 = (0b-2|0d)^(m+1) src4 = (0b-1|0d-1)^(m+1)
C libint2::OSVRR_sx_sx< 1, Lb, Ld, vectorize > Builds (0b|0d)^(m) src0 = (0b|0d-1)^(m) src1 = (0b|0d-1)^(m+1) src2 = (0b|0d-2)^(m) src3 = (0b|0d-2)^(m+1) src4 = (0b-1|0d-1)^(m+1)
C libint2::OSVRR_sx_sx_deriv< part, Lb, Ld, Da_x, Da_y, Da_z, Db_x, Db_y, Db_z, Dc_x, Dc_y, Dc_z, Dd_x, Dd_y, Dd_z, unit_a, vectorize >
C libint2::OSVRR_sx_sx_deriv< 0, Lb, Ld, Da_x, Da_y, Da_z, Db_x, Db_y, Db_z, Dc_x, Dc_y, Dc_z, Dd_x, Dd_y, Dd_z, unit_a, vectorize > Builds (a 0|c0)^(m) src0 = (a-10|c0)^(m) // ignored if unit_a is true src1 = (a-10|c0)^(m+1) src2 = (a-20|c0)^(m) src3 = (a-20|c0)^(m+1) src4 = (a-10|c-10)^(m+1)
C libint2::OSVRR_xs_xs< part, La, Lc, unit_b, vectorize >
C libint2::OSVRR_xs_xs< 0, La, Lc, unit_b, vectorize > Builds (a 0|c0)^(m) src0 = (a-10|c0)^(m) // ignored if unit_b is true src1 = (a-10|c0)^(m+1) src2 = (a-20|c0)^(m) src3 = (a-20|c0)^(m+1) src4 = (a-10|c-10)^(m+1)
C libint2::OSVRR_xs_xs_deriv< part, La, Lc, Da_x, Da_y, Da_z, Db_x, Db_y, Db_z, Dc_x, Dc_y, Dc_z, Dd_x, Dd_y, Dd_z, unit_b, vectorize >
C libint2::OSVRR_xs_xs_deriv< 0, La, Lc, Da_x, Da_y, Da_z, Db_x, Db_y, Db_z, Dc_x, Dc_y, Dc_z, Dd_x, Dd_y, Dd_z, unit_b, vectorize > Builds (a 0|c0)^(m) src0 = (a-10|c0)^(m) // not used if unit_b is true src1 = (a-10|c0)^(m+1) src2 = (a-20|c0)^(m) src3 = (a-20|c0)^(m+1) src4 = (a-10|c-10)^(m+1)
C libint2::OwnKey< KeyManage > Use OwnKey to figure out whether the key should be stored in Hashable
C libint2::OwnKey< CacheKey >
C libint2::ArrayBraket< BFS, NP >::parent_type There's no parent
C libint2::Parser_prefixN Parses the symbol if it is composed of a prefix followed by a number
C libint2::PermutationalSymmetry Permutational symmetries: antisymmetric(anti), symmetric(symm), nonsymmetric (nonsymm), some more complicated symmetry (nonstd)
C libint2::Prefactors Prefactors is a collection of common quantities which appear as prefactors in recurrence relations for Gaussian integrals
C libint2::PrerequisitesExtractor
C libint2::ShellPair::PrimPairData PrimPairData contains pre-computed primitive pair data
C libint2::ProductType< T, U > Product of 2 types
C libint2::ProductType< double, double >
C libint2::ProductType< double, EntityTypes::FP >
C libint2::ProductType< double, EntityTypes::Int >
C libint2::ProductType< double, int >
C libint2::ProductType< EntityTypes::FP, double >
C libint2::ProductType< EntityTypes::FP, EntityTypes::FP >
C libint2::ProductType< EntityTypes::FP, EntityTypes::Int >
C libint2::ProductType< EntityTypes::FP, int >
C libint2::ProductType< EntityTypes::Int, double >
C libint2::ProductType< EntityTypes::Int, EntityTypes::FP >
C libint2::ProductType< EntityTypes::Int, EntityTypes::Int >
C libint2::ProductType< EntityTypes::Int, int >
C libint2::ProductType< int, double >
C libint2::ProductType< int, EntityTypes::FP >
C libint2::ProductType< int, EntityTypes::Int >
C libint2::ProductType< int, int >
C libint2::PtrEquiv< T > PtrEquiv<T> provides a set of comparison functions named 'equiv' which take as arguments a mix of references, regular pointers, and smart pointers to T and it's various expected relatives
C libint2::PurgeableStacks Collection of AbstractPurgeableStack objects
C libint2::os_core_ints::r12_xx_K_gm_eval< Real, K >
C libint2::R12kG12_11_11< BFS, K >
C libint2::detail::ext_stack_allocator< T, N >::rebind< _Up >
C libint2::ReturnTypeAnalog< Ref, Base > Converts Base to a type of the same signature as Ref
C libint2::ReturnTypeAnalog< std::shared_ptr< Ref >, Base >
C libint2::algebra::RTimeEntity< T >
C libint2::prefactor::RTimeSingletons< T >
C libint2::prefactor::RTimeVector3< T > Auxiliary class that write expressions with runtime cartesian vectors
C libint2::detail::scale< Real, N >
C libint2::detail::scale< Real, 2 >
C libint2::detail::scale< Real, 4 >
C libint2::Shell Generally-contracted Solid-Harmonic/Cartesion Gaussian Shell
C libint2::ShellPair ShellPair contains pre-computed shell-pair data, primitive pairs are screened to finite precision
C libint2::solidharmonics::SolidHarmonicsCoefficients< Real > Transformation coefficients from unnormalized Cartesian Gaussians (rows) to unit-normalized real Solid Harmonics Gaussians
C libint2::StdLibintTDPolicy< CGShell1d< Axis > > StdLibintTDPolicy<CGShell1d>::init_subobj initializes CGF1d 's in canonical order
C libint2::StdLibintTDPolicy< GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta > > StdLibintTDPolicy<GenIntegralSet> describes how integral sets are composed of integrals in canonical order
C libint2::StdLibintTDPolicy< GenIntegralSet_11_11< BFS, Oper, AuxQuanta > >
C libint2::StdLibintTDPolicy< GenIntegralSet_1_1< BFS, Oper, AuxQuanta > >
C libint2::StdLibintTDPolicy< R12kG12_11_11< BFS, K > > StdLibintTDPolicy<R12kG12_11_11> should go away soon
C libint2::StdLibintTDPolicy< R1dotR1G12_11_11< BFS > > StdLibintTDPolicy<R1dotR1G12_11_11> should go away soon
C libint2::StdLibintTDPolicy< R1dotR2G12_11_11< BFS > > StdLibintTDPolicy<R1dotR2G12_11_11> should go away soon
C libint2::StdLibintTDPolicy< R2dotR2G12_11_11< BFS > > StdLibintTDPolicy<R2dotR2G12_11_11> should go away soon
C libint2::StdLibintTDPolicy< TiG12_11_11< BFS, K > > StdLibintTDPolicy<TiG12_11_11> should go away soon
C libint2::StdLibintTDPolicy< TwoPRep_11_11< BFS > > StdLibintTDPolicy<TwoPRep_11_11> should go away soon
C libint2::StdRandomizePolicy The shift parameter is computed as follows: delta = floor(nrrs*scale*random()/RAND_MAX) where nrrs is the number of possibilities, scale is the user-specified parameter
C libint2::StorageTraits< T >
C libint2::StorageTraits< CGF >
C libint2::StorageTraits< CGF1d< Axis > >
C libint2::StorageTraits< CGShell >
C libint2::StorageTraits< CGShell1d< Axis > >
C libint2::Strategy Strategy specifies how to apply recurrence relations
► C libint2::SubIterator Iterator provides a base class for all object iterator classes
C libint2::SubIteratorBase< T, Tr > SubIteratorBase<T> provides a base class for a sub-iterator class for T
► C T1
C libint2::detail::compressed_pair< T1, T2 >
► C T2
C libint2::detail::compressed_pair< T1, T2 >
► C libint2::Tactic Tactic is used to choose the optimal (in some sense) recurrence relation to reduce a vertex
C libint2::FewestNewVerticesTactic FewestNewVerticesTactic chooses RR which adds fewest new vertices to DirectedGraph dg
C libint2::FirstChoiceTactic< RandomizePolicy > FirstChoiceTactic simply chooses the first RR
C libint2::FourCenter_OS_Tactic FourCenter_OS_Tactic decides graph build for (bra0 ket0| bra1 ket1) = <bra0 bra1|ket0 ket1>
C libint2::NullTactic NullTactic always returns null RecurrenceRelation
C libint2::ParticleDirectionTactic ParticleDirectionTactic returns the first RR that transfers the quantum numbers between particles in the desired direction
C libint2::RandomChoiceTactic RandomChoiceTactic chooses randomly among the applicable RRs
C libint2::TwoCenter_OS_Tactic TwoCenter_OS_Tactic decides graph build for <bra0|ket0>
C libint2::ZeroNewVerticesTactic ZeroNewVerticesTactic chooses first RR which adds no new vertices on DirectedGraph dg
C libint2::TaskExternSymbols This class maintains code symbols provided by the user, e.g
C libint2::TaskParameters This class maintains various parameters for each task type which can only be determined during the source generation (max stack size, etc.)
C libint2::TennoGmEval< Real > Core integral for Yukawa and exponential interactions
C libint2::Tensor< T >
C libint2::TesterCmdLine< N > Command-line parser for the standard build tester – N is the number of centers, i.e
C libint2::TiG12_11_11< BFS, K >
C libint2::Timers< N > Timers aggregates N C++11 "timers"; used to high-resolution profile stages of integral computation
C libint2::diis::traits< D >
C libint2::diis::traits< Eigen::Matrix< _Scalar, _Rows, _Cols, _Options, _MaxRows, _MaxCols > >
C libint2::CGShellOrderingData< Ord, lmax >::Triple
C libint2::TrivialBFSet< T > TrivialBFSet<T> defines static member result, which is true if T is a basis function set consisting of 1 function
C libint2::TrivialBFSet< CGF >
C libint2::TrivialBFSet< CGF1d< Axis > >
C libint2::TrivialBFSet< CGShell >
C libint2::TrivialBFSet< CGShell1d< Axis > >
C libint2::TrivialBFSet< SHGF >
C libint2::TrivialBFSet< SHGShell >
► C std::true_type
C libint2::detail::IsSharedPtrHelper< std::shared_ptr< T > >
C libint2::detail::has_static_size< T[N]>
C libint2::detail::has_static_size< std::array< T, N > >
C libint2::TwoPRep_11_11< BFS >
C libint2::TypeAndInstance< T, I > Type/Instance combination serves as a key to quickly compare 2 polymorphic Singletons
C libint2::TypeTraits< T >
► C libint2::Uncontract_Integral_base Uncontract_Integral_base is dummy class used for dynamic casts only
C libint2::Uncontract_Integral< I > Uncontract_Integral converts (a set of) contracted integral(s) to its uncontracted counterpart
C libint2::UnrolledIntegralSet Return true if V is an unrolled IntegralSet
C libint2::simd::Vector< N, T > Vector<N,T> is used by vectorized Libint library as fixed-length vectors amenable for SIMD-style parallelism Vectorization via this class should be the last-resort measure if no specialized implementation is available
C libint2::vector_traits< T >
C libint2::vector_traits< simd::Vector< N, T > >
C libint2::vector_traits< simd::VectorAVXDouble >
C libint2::vector_traits< simd::VectorFP2Double >
C libint2::vector_traits< simd::VectorQPXDouble >
C libint2::vector_traits< simd::VectorSSEDouble >
C libint2::vector_traits< simd::VectorSSEFloat >
C libint2::simd::VectorAVXDouble SIMD vector of 4 double-precision floating-point real numbers, operations on which use AVX instructions available on recent x86 hardware from Intel (starting with Sandy Bridge processors released in 2011) and AMD (starting with Bulldozer released in 2011)
C libint2::simd::VectorAVXFloat SIMD vector of 8 single-precision floating-point real numbers, operations on which use AVX instructions available on recent x86 hardware from Intel (starting with Sandy Bridge processors released in 2011) and AMD (starting with Bulldozer released in 2011)
C libint2::simd::VectorFP2Double SIMD vector of 2 double-precision floating-point real numbers, operations on which use FP2 (Double Hummer) instructions available on some PowerPC hardware, e.g
C libint2::VectorN< T, N > Vector of N elements of type T
C libint2::VectorN< int, 3 >
C libint2::simd::VectorQPXDouble SIMD vector of 4 double-precision floating-point real numbers, operations on which use QPX instructions available on some recent PowerPC hardware, e.g
C libint2::simd::VectorSSEDouble SIMD vector of 2 double-precision floating-point real numbers, operations on which use SSE2 instructions available on all recent x86 hardware
C libint2::simd::VectorSSEFloat SIMD vector of 4 single-precision floating-point real numbers, operations on which use SSE instructions available on all recent x86 hardware
C libint2::VertexPrinter
C libint2::VRR_GTG_1d_xx_xx< CartesianAxis, La, Lb, Lc, Ld, vectorize > Builds (ab| GTG_1d |cd), the shell set of 2-dimensional integrals needed for Rys quadrature evaluation of 2-body ints
C libint2::VRR_r12kg12_xs_xs< part, La, Lc, K, vectorize >
C libint2::VRR_r12kg12_xs_xs< 0, La, Lc, K, vectorize > Builds (a0| G_K |c0), where G_K = r12^K * G12, for K >= 0
C libint2::algebra::Wedge< L, R > Wedge is a typeholder for the result of a wedge product