Defaults definitions for various parameters assumed by Libint. More...

Namespaces
namespace	braket
	these objects help to construct BraketPairs

namespace	detail
	Most basic type – TwoPRep_11_11 – has one bfs for each particle in bra and ket.

namespace	EntityTypes
	EntityTypes enumerates the types of objects Entity can represent.

namespace	os_core_ints
	Obara-Saika core ints code.

namespace	simd
	Contains data types that support SIMD-style computation on vectors of numbers.

Classes
class	AbstractPurgeableStack
	PurgeableStack is a container that can be purged by calling purge() method. More...

class	AlgebraicOperator
	AlgebraicOperator is an algebraic operator that acts on objects of type T. More...

class	any
	a partial C++17 std::any implementation (and less efficient than can be) More...

class	ArrayBraket
	ArrayBraket is a lightweight implementation of Braket concept. More...

struct	Atom

class	bad_any_cast

class	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. More...

class	BFSet
	Set of basis functions. More...

class	BraketPair
	BraketPair is a trimmed down version of ArrayBraket specialized for same-particle or different-particle pairs of functions. More...

class	CannotAddArc

class	CannotPerformOperation
	This exception class is used to notify that a graph operation cannot be performed. More...

class	CartesianMultipoleQuanta
	Represents quantum numbers of cartesian multipole operator. More...

class	CGF
	3D Cartesian Gaussian Function More...

class	CGF1d
	Cartesian components of 3D CGF = 1D CGF. More...

class	CGShell
	3D Cartesian Gaussian Shell More...

class	CGShell1d
	a "shell" of 1D CGFs with quantum number L is a set of 1D CGFs with quantum numbers 0 . More...

struct	CGShellInfo
	provides ordering maps for up to angular momentum lmax and ordering specified by CGShellOrderingSpec More...

struct	CGShellOrderingData

struct	CGShellOrderingGenerator

struct	CGShellOrderingGenerator< CGShellOrdering_GAMESS, lmax >

struct	CGShellOrderingGenerator< CGShellOrdering_MOLDEN, lmax >

struct	CGShellOrderingGenerator< CGShellOrdering_ORCA, lmax >

struct	CGShellOrderingGenerator< CGShellOrdering_Standard, lmax >

class	ChildFactory
	Helps GenericRecurrenceRelation to work around the compiler problem with make_child. More...

class	ClassInfo
	Objects of this type provide limited information about the class at runtime. More...

class	ClassRegistry
	This is a unique registry of classes. More...

class	CodeBlock

class	CodeContext
	CodeContext provides context for generating code. More...

class	CodeDoesNotExist
	This exception used to indicate that some code hasn't been developed or generalized yet. More...

class	CodeSymbols
	Class CodeSymbols specifies a set of symbols used in a code. More...

class	CompilationParameters
	These are the parameters received by the compiler. More...

class	ConstructablePolymorphically
	ConstructablePolymorphically is a base for all objects which can be constructed using a SafePtr to a base or a SafePtr to ConstructablePolymorphically. More...

class	Contractable
	use this as a base to add to Derived a "contracted()" attribute More...

class	CppCodeContext
	CppCodeContext is an implementation of CodeContext for C++. More...

class	CR_11_DivG12prime_xTx_11
	Compute relation for 2-e integrals of the DivG12prime_xTx operators. More...

class	CR_11_G12TiG12_11
	Compute relation for 2-e integrals of the G12_Ti_G12 operators. More...

class	CR_11_GTG_11_1d
	Compute relation for 1-dimensional Gaussian-type geminal integrals. More...

class	CR_11_R12kR12lG12_11
	Compute relation for integrals of operator R12k_R12l_G12. More...

class	CR_11_R1dotR1G12_11
	Compute relation for 2-e integrals of the r1.r1 x G12 operators. More...

class	CR_11_R1dotR2G12_11
	Compute relation for 2-e integrals of the r1.r2 x G12 operators. More...

class	CR_11_R2dotR2G12_11
	Compute relation for 2-e integrals of the r2.r2 x G12 operators. More...

class	CR_11_TiG12_11
	Compute relation for 2-e integrals of the Ti_G12 operators. More...

class	CR_DerivGauss
	Compute relation for (geometric) derivative Gaussian ints of generic type `IntType` . More...

class	CR_DerivGauss_GenericInstantiator

class	CR_XYZ_1_1
	this computes integral over Oper over CGShell/CGF as a product of 1-d integrals More...

class	CTimeEntity
	CTimeEntity is an Entity of type T that exists at compile-time of the generated code (hence has a value known at compile-time) More...

struct	DecontractedIntegralSet
	return true if V is a decontracted IntegralSet More...

struct	DefaultOnePBraket
	This is the implementation of the Braket concept used by GenIntegralSet_1_1. More...

struct	DefaultPurgingPolicy
	Determines whether an object should be purged from a stack. More...

struct	DefaultQuantumNumbers
	Default implementation of QuantumNumbers. More...

struct	DefaultTwoPBraket
	This is the implementation of the Braket concept used by GenIntegralSet_11_11. More...

class	DerivMapGenerator
	This class statically initializes all index permutation maps for each BraKet type which requires them in Engine. More...

class	DGArc
	Class DGArc describes arcs in a directed graph. More...

class	DGArcDirect
	Class DGArcDirect describes arcs that does not correspond to any relationship. More...

class	DGArcRel
	Class DGArcRel describes arcs in a directed graph which is represented by a relationship ArcRel. More...

class	DGArcRR
	Class DGArcRR describes arcs correspond to recurrence relations. More...

class	DGVertex
	This is a vertex of a Directed Graph (DG) More...

class	DIIS
	DIIS (`‘direct inversion of iterative subspace’') extrapolation. More...

class	DirectedGraph
	DirectedGraph is an implementation of a directed graph composed of vertices represented by DGVertex objects. More...

class	DRTree
	This is a directed rooted tree. More...

struct	DummyRandomizePolicy

class	Entity
	Entity is a base class for all objects that exist at compile or runtime of the generated code. More...

class	ExpensiveNumbers
	holds tables of expensive quantities More...

class	ExtractExternSymbols
	This class collects labels of all external non-compile-time constants. More...

class	ExtractRR
	This class collects all unique RRs. It uses RRStack to get their InstanceID. More...

class	FewestNewVerticesTactic
	FewestNewVerticesTactic chooses RR which adds fewest new vertices to DirectedGraph dg. More...

class	FirstChoiceTactic
	FirstChoiceTactic simply chooses the first RR. More...

class	FirstFitMemoryManager
	FirstFitMemoryManager allocates memory by finding first suitable free block. More...

struct	FixedOrderedIntegerPartitionIterator
	Iterates over all partitions of a non-negative integer into nonnegative integers in reverse lexicographical order. More...

class	FmEval_Chebyshev7
	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. More...

struct	FmEval_Reference
	Computes the Boys function, $F_m (T) = \int_0^1 u^{2m} \exp(-T u^2) \, {\rm d}u$ , using single algorithm (asymptotic expansion). More...

struct	FmEval_Reference2
	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). More...

class	FmEval_Taylor
	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. More...

class	FNVStringHash
	FNVStringHash uses Fowler/Noll/Vo algorithm to hash a char string to a 64-bit integer. More...

class	ForLoop

class	FourCenter_OS_Tactic
	FourCenter_OS_Tactic decides graph build for (bra0 ket0\| bra1 ket1) = <bra0 bra1\|ket0 ket1> More...

struct	GaussianGmEval

struct	GenericGaussDeriv
	builds ( ... d a / d r_dir ... ) src0 = ( ... a+1 ... ) src1 = ( ... a-1 ... ) More...

struct	GenericGmEval

class	GenericRecurrenceRelation
	RRImpl must inherit GenericRecurrenceRelation<RRImpl> More...

class	GenIntegralSet
	GenIntegralSet is a set of integrals over functions derived from BFS. More...

class	GenIntegralSet_11_11
	Generic integral over a two-body operator with one bfs for each particle in bra and ket. More...

class	GenIntegralSet_1_1
	Generic integral over a one-body operator with one bfs for each particle in bra and ket. More...

struct	GenMultSymmOper_Descr
	GenMultSymmOper is a generic multiplicative symmetric N-body operator. More...

class	GenOper
	GenOper is a single operator described by descriptor Descr. More...

class	GraphRegistry
	Externally accessible registry of information about a graph. More...

struct	GTG_1d_Descr
	GTG_1d is the two-body 1-dimensional Gaussian geminal. More...

class	Hashable
	Objects of Hashable<T> class provide hashing function key() which computes keys of type KeyType. More...

class	HRR
	A generic Horizontal Recurrence Relation: More...

class	ImplicitDimensions
	ImplicitDimensions describes basis functions or other "degrees of freedom" not actively engaged in a recurrence relation. More...

class	IncableBFSet
	Set of basis functions with incrementable/decrementable quantum numbers. More...

class	InputError
	This exception used to indicate some error in the user-provided input. More...

struct	IntegralInTargetIntegralSet
	return true if V is an Integral in an unrolled target IntegralSet More...

class	IntegralSet
	This is an abstract base for sets of all types of integrals. More...

class	IntegralSet_to_Integrals
	IntegralSet_to_Integrals converts I, a set of integrals, to individual integrals. More...

class	IntegralSet_to_Integrals_base
	IntegralSet_to_Integrals_base is dummy class used for dynamic casts only. More...

class	InternalGraphRegistry
	Internal registry of information. More...

class	InvalidDecrement

struct	is_vector

struct	is_vector< simd::Vector< N, T > >

struct	is_vector< simd::VectorAVXDouble >

struct	is_vector< simd::VectorFP2Double >

struct	is_vector< simd::VectorQPXDouble >

struct	is_vector< simd::VectorSSEDouble >

struct	is_vector< simd::VectorSSEFloat >

class	ITR_11_TwoPRep_11
	ITR (Interelectron Transfer Relation) for 2-e ERI. More...

struct	ITR_xs_xs

struct	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) More...

struct	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) More...

struct	KeyStore
	If OwnsKey is true then KeyStore<T> has the key of type T, otherwise it's empty. More...

struct	KeyStore< T, false >

struct	KeyStore< T, true >

struct	KeyTraits
	KeyTraits<T> describes following properties of type T: 1) how to return objects of type T. More...

struct	KeyTraits< std::string >
	std::string should be returned by const reference More...

struct	KeyTraits< T[Size]>
	arrays should be returned by const reference also More...

struct	KeyTypes
	Collection of types used for constructing keys in libint2. More...

class	LastFitMemoryManager
	LastFitMemoryManager allocates memory by finding last suitable free block. More...

class	Libint2Iface
	Libint2Iface is used to generate Libint2 interfaces. More...

class	LibraryTask
	A key idea introduced here is that of "task". More...

class	LibraryTaskManager
	Manages tasks. This is a Singleton. More...

class	LinearCombination
	represents linear combination of objects of type T with coefficients of type C More...

class	MemoryBlock
	MemoryBlock<Address,Size> describes a block of raw memory addressed via Address and size described by Size. More...

class	MemoryManager
	Class MemoryManager handles allocation and deallocation of raw memory (stack) provided at runtime of the library. More...

class	MemoryManagerFactory
	MemoryManagerFactory is a very dumb factory for MemoryManagers. More...

class	NotSet
	This exception used to indicate that some property is not set. More...

struct	NotUnrolledIntegralSet
	return false if V is an unrolled IntegralSet More...

class	NullTactic
	NullTactic always returns null RecurrenceRelation. More...

class	Oper
	Oper is OperSet characterized by properties Props. More...

class	OperatorProperties
	OperatorProperties describes various properties of an operator or operator set. More...

class	OperSet
	OperSet is the base class for all (sets of) operators. More...

class	OriginDerivative
	Represents cartesian derivatives of atom-centered basis functions. More...

struct	OSAVRR_sx_sx

struct	OSAVRR_sx_sx< 0, Lb, Ld, vectorize >
	builds (0b\|0d)^(m) src1 = (0b-1\|0d)^(m+1) src4 = (0b-1\|0d-1)^(m+1) More...

struct	OSAVRR_sx_sx_deriv
	the Ahlrichs version More...

struct	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) More...

struct	OSAVRR_xs_xs

struct	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) More...

struct	OSAVRR_xs_xs_deriv

struct	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) More...

struct	OSVRR_sx_sx

struct	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) More...

struct	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) More...

struct	OSVRR_sx_sx_deriv

struct	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) More...

struct	OSVRR_xs_xs

struct	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) More...

struct	OSVRR_xs_xs_deriv

struct	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) More...

struct	OwnKey
	use OwnKey to figure out whether the key should be stored in Hashable More...

struct	OwnKey< CacheKey >

class	Parser_prefixN
	Parses the symbol if it is composed of a prefix followed by a number. More...

class	ParticleDirectionTactic
	ParticleDirectionTactic returns the first RR that transfers the quantum numbers between particles in the desired direction. More...

struct	PermutationalSymmetry
	Permutational symmetries: antisymmetric(anti), symmetric(symm), nonsymmetric (nonsymm), some more complicated symmetry (nonstd) More...

class	Prefactors
	Prefactors is a collection of common quantities which appear as prefactors in recurrence relations for Gaussian integrals. More...

struct	PrerequisitesExtractor

struct	ProductType
	Product of 2 types. More...

struct	ProductType< double, double >

struct	ProductType< double, EntityTypes::FP >

struct	ProductType< double, EntityTypes::Int >

struct	ProductType< double, int >

struct	ProductType< EntityTypes::FP, double >

struct	ProductType< EntityTypes::FP, EntityTypes::FP >

struct	ProductType< EntityTypes::FP, EntityTypes::Int >

struct	ProductType< EntityTypes::FP, int >

struct	ProductType< EntityTypes::Int, double >

struct	ProductType< EntityTypes::Int, EntityTypes::FP >

struct	ProductType< EntityTypes::Int, EntityTypes::Int >

struct	ProductType< EntityTypes::Int, int >

struct	ProductType< int, double >

struct	ProductType< int, EntityTypes::FP >

struct	ProductType< int, EntityTypes::Int >

struct	ProductType< int, int >

class	ProgrammingError
	This exception used to indicate some programming error. More...

class	PtrEquiv
	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. More...

class	PurgeableStack
	PurgeableStack is an AbstractPurgeableStack that contains objects of type T. More...

class	PurgeableStacks
	Collection of AbstractPurgeableStack objects. More...

class	QuantumNumbers
	QuantumNumbers<T,N> is a set of N quantum numbers of type T implemented in terms of std::vector. More...

class	QuantumNumbersA
	QuantumNumbersA<T,N> is a set of N quantum numbers of type T implemented in terms of a C-style array. More...

class	QuantumNumbersA< T, 0 >
	partial specialization of QuantumNumbersA for the case N=0 More...

class	QuantumSet
	QuantumSet is the base class for all (sets of) quantum numbers. More...

class	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. More...

class	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. More...

class	R12kG12_11_11

class	R1dotR1G12_11_11
	R1dotR1G12_11_11 – integral over R1dotR1_G12 operator with one bfs for each particle in bra and ket. More...

class	R1dotR2G12_11_11

class	R2dotR2G12_11_11
	R2dotR2G12_11_11 – integral over R2dotR2_G12 operator with one bfs for each particle in bra and ket. More...

class	RandomChoiceTactic
	RandomChoiceTactic chooses randomly among the applicable RRs. More...

class	RecurrenceRelation
	RecurrenceRelation describes all recurrence relations. More...

struct	ReturnTypeAnalog
	Converts Base to a type of the same signature as Ref. For example, if Ref is SafePtr<T> then Base is converted to SafePtr<Base> More...

struct	ReturnTypeAnalog< SafePtr< Ref >, Base >

class	RRStackBase
	RRStack implements a stack of RecurrenceRelation's which can only hold one instance of a given RR. More...

class	RTimeEntity
	RTimeEntity is an Entity of type T that exists at runtime of the generated code (hence has no value known at compile-time) More...

struct	Shell
	generally-contracted Solid-Harmonic/Cartesion Gaussian Shell More...

struct	ShellPair
	ShellPair contains pre-computed shell-pair data, primitive pairs are screened to finite precision. More...

class	SHGF
	Solid-Harmonic Gaussian Function. More...

class	SHGShell
	Solid-Harmonic Gaussian Shell. More...

class	SingletonStack
	SingletonStack<T,KeyType> helps to implement Singleton-like objects of type T. More...

struct	SphericalMultipole_Descr
	Represents quantum numbers of real spherical multipole operator defined in Eqs. More...

class	SphericalMultipoleQuanta
	Represents quantum numbers of real spherical multipole operator defined in Eqs. More...

struct	StaticDefinitions
	Static parameters. More...

struct	StdLibintTDPolicy< CGShell1d< Axis > >
	StdLibintTDPolicy<CGShell1d>::init_subobj initializes CGF1d's in canonical order. More...

struct	StdLibintTDPolicy< GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta > >
	StdLibintTDPolicy<GenIntegralSet> describes how integral sets are composed of integrals in canonical order. More...

struct	StdLibintTDPolicy< GenIntegralSet_11_11< BFS, Oper, AuxQuanta > >

struct	StdLibintTDPolicy< GenIntegralSet_1_1< BFS, Oper, AuxQuanta > >

struct	StdLibintTDPolicy< R12kG12_11_11< BFS, K > >
	StdLibintTDPolicy<R12kG12_11_11> should go away soon. More...

struct	StdLibintTDPolicy< R1dotR1G12_11_11< BFS > >
	StdLibintTDPolicy<R1dotR1G12_11_11> should go away soon. More...

struct	StdLibintTDPolicy< R1dotR2G12_11_11< BFS > >
	StdLibintTDPolicy<R1dotR2G12_11_11> should go away soon. More...

struct	StdLibintTDPolicy< R2dotR2G12_11_11< BFS > >
	StdLibintTDPolicy<R2dotR2G12_11_11> should go away soon. More...

struct	StdLibintTDPolicy< TiG12_11_11< BFS, K > >
	StdLibintTDPolicy<TiG12_11_11> should go away soon. More...

struct	StdLibintTDPolicy< TwoPRep_11_11< BFS > >
	StdLibintTDPolicy<TwoPRep_11_11> should go away soon. More...

class	StdRandomizePolicy
	The shift parameter is computed as follows: delta = floor(nrrsscalerandom()/RAND_MAX) where nrrs is the number of possibilities, scale is the user-specified parameter. More...

struct	StorageTraits

struct	StorageTraits< CGF >

struct	StorageTraits< CGF1d< Axis > >

struct	StorageTraits< CGShell >

struct	StorageTraits< CGShell1d< Axis > >

class	Strategy
	Strategy specifies how to apply recurrence relations. More...

class	SubIterator
	Iterator provides a base class for all object iterator classes. More...

class	SubIteratorBase
	SubIteratorBase<T> provides a base class for a sub-iterator class for T. More...

class	Tactic
	Tactic is used to choose the optimal (in some sense) recurrence relation to reduce a vertex. More...

class	TaskExternSymbols
	This class maintains code symbols provided by the user, e.g. More...

class	TaskParameters
	This class maintains various parameters for each task type which can only be determined during the source generation (max stack size, etc.). More...

struct	TennoGmEval
	core integral for Yukawa and exponential interactions More...

struct	Tensor

class	TesterCmdLine
	Command-line parser for the standard build tester – N is the number of centers, i.e. 4 for 4-center ERI. More...

class	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. More...

class	TiG12_11_11

class	Timers
	Timers aggregates `N` C++11 "timers"; used to high-resolution profile stages of integral computation. More...

struct	TrivialBFSet
	TrivialBFSet<T> defines static member result, which is true if T is a basis function set consisting of 1 function. More...

struct	TrivialBFSet< CGF >

struct	TrivialBFSet< CGF1d< Axis > >

struct	TrivialBFSet< CGShell >

struct	TrivialBFSet< CGShell1d< Axis > >

struct	TrivialBFSet< SHGF >

struct	TrivialBFSet< SHGShell >

class	TwoCenter_OS_Tactic
	TwoCenter_OS_Tactic decides graph build for <bra0\|ket0> More...

class	TwoPRep_11_11

struct	TwoPRep_Descr
	TwoPRep is the two-body repulsion operator. More...

class	TypeAndInstance
	Type/Instance combination serves as a key to quickly compare 2 polymorphic Singletons. More...

struct	TypeTraits

class	Uncontract_Integral
	Uncontract_Integral converts (a set of) contracted integral(s) to its uncontracted counterpart. More...

class	Uncontract_Integral_base
	Uncontract_Integral_base is dummy class used for dynamic casts only. More...

struct	UnrolledIntegralSet
	return true if V is an unrolled IntegralSet More...

struct	vector_traits

struct	vector_traits< simd::Vector< N, T > >

struct	vector_traits< simd::VectorAVXDouble >

struct	vector_traits< simd::VectorFP2Double >

struct	vector_traits< simd::VectorQPXDouble >

struct	vector_traits< simd::VectorSSEDouble >

struct	vector_traits< simd::VectorSSEFloat >

class	VectorN
	vector of N elements of type T More...

class	VertexAlreadyOnStack
	This exception class is used to pass the pointer to the vertex on the graph. More...

struct	VertexPrinter

class	VRR_11_R12kG12_11
	VRR Recurrence Relation for 2-e integrals of the R12_k_G12 operators. More...

class	VRR_11_TwoPRep_11
	VRR Recurrence Relation for 2-e ERI. More...

class	VRR_1_ElecPot_1
	VRR Recurrence Relation for 1-e electrostatic potential integrals. More...

class	VRR_1_Kinetic_1
	VRR Recurrence Relation for 1-e kinetic energy integrals. More...

class	VRR_1_Overlap_1
	VRR Recurrence Relation for 1-e overlap integrals. More...

class	VRR_1_Overlap_1_1d
	VRR Recurrence Relation for 1-d overlap integrals. More...

class	VRR_1_SMultipole_1
	VRR Recurrence Relation for 1-e spherical multipole moment aka regular solid harmonics integrals. More...

struct	VRR_GTG_1d_xx_xx
	builds (ab\| GTG_1d \|cd), the shell set of 2-dimensional integrals needed for Rys quadrature evaluation of 2-body ints. More...

struct	VRR_r12kg12_xs_xs

struct	VRR_r12kg12_xs_xs< 0, La, Lc, K, vectorize >
	builds (a0\| G_K \|c0), where G_K = r12^K * G12, for K >= 0. More...

class	WorstFitMemoryManager
	WorstFitMemoryManager allocates memory by trying to find the largest-possible free block. More...

class	ZeroNewVerticesTactic
	ZeroNewVerticesTactic chooses first RR which adds no new vertices on DirectedGraph dg. More...

Typedefs
typedef CR_11_R1dotR1G12_11< R1dotR1G12_11_11, CGShell >	CR_11_R1dotR1G12_11_sq
	Useful typedefs.

typedef CR_11_R1dotR1G12_11< R1dotR1G12_11_11, CGF >	CR_11_R1dotR1G12_11_int

typedef CR_11_R1dotR2G12_11< GenIntegralSet_11_11, CGShell >	CR_11_R1dotR2G12_11_sq
	Useful typedefs.

typedef CR_11_R1dotR2G12_11< GenIntegralSet_11_11, CGF >	CR_11_R1dotR2G12_11_int

typedef CR_11_R2dotR2G12_11< R2dotR2G12_11_11, CGShell >	CR_11_R2dotR2G12_11_sq
	Useful typedefs.

typedef CR_11_R2dotR2G12_11< R2dotR2G12_11_11, CGF >	CR_11_R2dotR2G12_11_int

typedef TypeAndInstance< KeyTypes::ClassID, KeyTypes::InstanceID >	DGVertexKey
	this composite hashing key works for DGVertex

typedef GenIntegralSet_1_1< CGShell, OverlapOper, EmptySet >	Overlap_1_1_sh

typedef GenIntegralSet_1_1< CGF, OverlapOper, EmptySet >	Overlap_1_1_int

typedef GenIntegralSet_1_1< CGShell, KineticOper, EmptySet >	Kinetic_1_1_sh

typedef GenIntegralSet_1_1< CGF, KineticOper, EmptySet >	Kinetic_1_1_int

typedef GenIntegralSet_1_1< CGShell, ElecPotOper, mType >	ElecPot_1_1_sh

typedef GenIntegralSet_1_1< CGF, ElecPotOper, mType >	ElecPot_1_1_int

typedef GenIntegralSet_1_1< CGShell, CartesianMultipoleOper< 3u >, EmptySet >	CMultipole_1_1_sh

typedef GenIntegralSet_1_1< CGF, CartesianMultipoleOper< 3u >, EmptySet >	CMultipole_1_1_int

typedef GenIntegralSet_1_1< CGShell, SphericalMultipoleOper, EmptySet >	SMultipole_1_1_sh

typedef GenIntegralSet_1_1< CGF, SphericalMultipoleOper, EmptySet >	SMultipole_1_1_int

typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_X >, OverlapOper, EmptySet >	Overlap_1_1_sh_x

typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Y >, OverlapOper, EmptySet >	Overlap_1_1_sh_y

typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Z >, OverlapOper, EmptySet >	Overlap_1_1_sh_z

typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_X >, OverlapOper, EmptySet >	Overlap_1_1_int_x

typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Y >, OverlapOper, EmptySet >	Overlap_1_1_int_y

typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Z >, OverlapOper, EmptySet >	Overlap_1_1_int_z

typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_X >, KineticOper, EmptySet >	Kinetic_1_1_sh_x

typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Y >, KineticOper, EmptySet >	Kinetic_1_1_sh_y

typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Z >, KineticOper, EmptySet >	Kinetic_1_1_sh_z

typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_X >, KineticOper, EmptySet >	Kinetic_1_1_int_x

typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Y >, KineticOper, EmptySet >	Kinetic_1_1_int_y

typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Z >, KineticOper, EmptySet >	Kinetic_1_1_int_z

typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_X >, CartesianMultipoleOper< 1u >, EmptySet >	CMultipole_1_1_sh_x

typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Y >, CartesianMultipoleOper< 1u >, EmptySet >	CMultipole_1_1_sh_y

typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Z >, CartesianMultipoleOper< 1u >, EmptySet >	CMultipole_1_1_sh_z

typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_X >, CartesianMultipoleOper< 1u >, EmptySet >	CMultipole_1_1_int_x

typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Y >, CartesianMultipoleOper< 1u >, EmptySet >	CMultipole_1_1_int_y

typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Z >, CartesianMultipoleOper< 1u >, EmptySet >	CMultipole_1_1_int_z

typedef GenIntegralSet_11_11< CGShell, TwoPRep, mType >	TwoPRep_11_11_sq

typedef GenIntegralSet_11_11< CGF, TwoPRep, mType >	TwoPRep_11_11_int

typedef GenIntegralSet_11_11< CGShell, R12kG12, mType >	R12kG12_11_11_sq

typedef GenIntegralSet_11_11< CGF, R12kG12, mType >	R12kG12_11_11_int

typedef GenIntegralSet_11_11< CGShell, R12kR12lG12, EmptySet >	R12kR12lG12_11_11_sq

typedef GenIntegralSet_11_11< CGF, R12kR12lG12, EmptySet >	R12kR12lG12_11_11_int

typedef GenIntegralSet_11_11< CGShell, TiG12, mType >	TiG12_11_11_sq

typedef GenIntegralSet_11_11< CGF, TiG12, mType >	TiG12_11_11_int

typedef GenIntegralSet_11_11< CGShell, G12TiG12, mType >	G12TiG12_11_11_sq

typedef GenIntegralSet_11_11< CGF, G12TiG12, mType >	G12TiG12_11_11_int

typedef GenIntegralSet_11_11< CGShell, DivG12prime_xTx, mType >	DivG12prime_xTx_11_11_sq

typedef GenIntegralSet_11_11< CGF, DivG12prime_xTx, mType >	DivG12prime_xTx_11_11_int

typedef GenIntegralSet< GenMultSymm2BodyOper, IncableBFSet, DefaultTwoPBraket< CGShell >::Result, DefaultTwoPBraket< CGShell >::Result, EmptySet >	DummySymmIntegral_11_11_sq

typedef GenIntegralSet< GenMultSymm2BodyOper, IncableBFSet, DefaultTwoPBraket< CGF >::Result, DefaultTwoPBraket< CGF >::Result, EmptySet >	DummySymmIntegral_11_11_int

typedef boost::mpl::list<#if LIBINT_SUPPORT_ONEBODYINTS Overlap_1_1_sh, Overlap_1_1_int, Overlap_1_1_sh_x, Overlap_1_1_int_x, Overlap_1_1_sh_y, Overlap_1_1_int_y, Overlap_1_1_sh_z, Overlap_1_1_int_z, Kinetic_1_1_sh, Kinetic_1_1_int, Kinetic_1_1_sh_x, Kinetic_1_1_int_x, Kinetic_1_1_sh_y, Kinetic_1_1_int_y, Kinetic_1_1_sh_z, Kinetic_1_1_int_z, ElecPot_1_1_sh, ElecPot_1_1_int, CMultipole_1_1_sh, CMultipole_1_1_int, CMultipole_1_1_sh_x, CMultipole_1_1_sh_y, CMultipole_1_1_sh_z, CMultipole_1_1_int_x, CMultipole_1_1_int_y, CMultipole_1_1_int_z, SMultipole_1_1_sh, SMultipole_1_1_int,#endif TwoPRep_11_11_sq, TwoPRep_11_11_int, R12kG12_11_11_sq, R12kG12_11_11_int, R12kR12lG12_11_11_sq, R12kR12lG12_11_11_int, TiG12_11_11_sq, TiG12_11_11_int, G12TiG12_11_11_sq, G12TiG12_11_11_int, DivG12prime_xTx_11_11_sq, DivG12prime_xTx_11_11_int, DummySymmIntegral_11_11_sq, DummySymmIntegral_11_11_int >	MasterIntegralTypeList
	All known types go into this typelist Every type must have a corresponding instantiation of MasterStrategy in strategy.cc.

typedef HRR< TwoPRep_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 >	HRR_ab_11_TwoPRep_11_sh

typedef HRR< TwoPRep_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 >	HRR_cd_11_TwoPRep_11_sh

typedef HRR< TwoPRep_11_11_sq, CGShell, 0, InKet, 0, InBra, 0 >	HRR_ba_11_TwoPRep_11_sh

typedef HRR< TwoPRep_11_11_sq, CGShell, 1, InKet, 0, InBra, 0 >	HRR_dc_11_TwoPRep_11_sh

typedef HRR< R12kG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 >	HRR_ab_11_R12kG12_11_sh

typedef HRR< R12kG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 >	HRR_cd_11_R12kG12_11_sh

typedef HRR< R12kG12_11_11_sq, CGShell, 0, InKet, 0, InBra, 0 >	HRR_ba_11_R12kG12_11_sh

typedef HRR< R12kG12_11_11_sq, CGShell, 1, InKet, 0, InBra, 0 >	HRR_dc_11_R12kG12_11_sh

typedef HRR< R12kR12lG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 >	HRR_ab_11_R12kR12lG12_11_sh

typedef HRR< R12kR12lG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 >	HRR_cd_11_R12kR12lG12_11_sh

typedef HRR< TiG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 >	HRR_ab_11_TiG12_11_sh

typedef HRR< TiG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 >	HRR_cd_11_TiG12_11_sh

typedef HRR< G12TiG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 >	HRR_ab_11_G12TiG12_11_sh

typedef HRR< G12TiG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 >	HRR_cd_11_G12TiG12_11_sh

typedef HRR< DivG12prime_xTx_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 >	HRR_ab_11_DivG12prime_xTx_sh

typedef HRR< DivG12prime_xTx_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 >	HRR_cd_11_DivG12prime_xTx_sh

typedef HRR< TwoPRep_11_11_int, CGF, 0, InBra, 0, InKet, 0 >	HRR_ab_11_TwoPRep_11_int

typedef HRR< TwoPRep_11_11_int, CGF, 1, InBra, 0, InKet, 0 >	HRR_cd_11_TwoPRep_11_int

typedef HRR< TwoPRep_11_11_int, CGF, 0, InKet, 0, InBra, 0 >	HRR_ba_11_TwoPRep_11_int

typedef HRR< TwoPRep_11_11_int, CGF, 1, InKet, 0, InBra, 0 >	HRR_dc_11_TwoPRep_11_int

typedef HRR< R12kG12_11_11_int, CGF, 0, InBra, 0, InKet, 0 >	HRR_ab_11_R12kG12_11_int

typedef HRR< R12kG12_11_11_int, CGF, 1, InBra, 0, InKet, 0 >	HRR_cd_11_R12kG12_11_int

typedef HRR< R12kG12_11_11_int, CGF, 0, InKet, 0, InBra, 0 >	HRR_ba_11_R12kG12_11_int

typedef HRR< R12kG12_11_11_int, CGF, 1, InKet, 0, InBra, 0 >	HRR_dc_11_R12kG12_11_int

typedef HRR< R12kR12lG12_11_11_int, CGF, 0, InBra, 0, InKet, 0 >	HRR_ab_11_R12kR12lG12_11_int

typedef HRR< R12kR12lG12_11_11_int, CGF, 1, InBra, 0, InKet, 0 >	HRR_cd_11_R12kR12lG12_11_int

typedef HRR< TiG12_11_11_int, CGF, 0, InBra, 0, InKet, 0 >	HRR_ab_11_TiG12_11_int

typedef HRR< TiG12_11_11_int, CGF, 1, InBra, 0, InKet, 0 >	HRR_cd_11_TiG12_11_int

typedef HRR< G12TiG12_11_11_int, CGF, 0, InBra, 0, InKet, 0 >	HRR_ab_11_G12TiG12_11_int

typedef HRR< G12TiG12_11_11_int, CGF, 1, InBra, 0, InKet, 0 >	HRR_cd_11_G12TiG12_11_int

typedef HRR< DivG12prime_xTx_11_11_int, CGF, 0, InBra, 0, InKet, 0 >	HRR_ab_11_DivG12prime_xTx_int

typedef HRR< DivG12prime_xTx_11_11_int, CGF, 1, InBra, 0, InKet, 0 >	HRR_cd_11_DivG12prime_xTx_int

typedef HRR< DummySymmIntegral_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 >	HRR_ab_11_Dummy_11_sh

typedef HRR< DummySymmIntegral_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 >	HRR_cd_11_Dummy_11_sh

typedef HRR< DummySymmIntegral_11_11_sq, CGShell, 0, InKet, 0, InBra, 0 >	HRR_ba_11_Dummy_11_sh

typedef HRR< DummySymmIntegral_11_11_sq, CGShell, 1, InKet, 0, InBra, 0 >	HRR_dc_11_Dummy_11_sh

typedef HRR< DummySymmIntegral_11_11_int, CGF, 0, InBra, 0, InKet, 0 >	HRR_ab_11_Dummy_11_int

typedef HRR< DummySymmIntegral_11_11_int, CGF, 1, InBra, 0, InKet, 0 >	HRR_cd_11_Dummy_11_int

typedef HRR< DummySymmIntegral_11_11_int, CGF, 0, InKet, 0, InBra, 0 >	HRR_ba_11_Dummy_11_int

typedef HRR< DummySymmIntegral_11_11_int, CGF, 1, InKet, 0, InBra, 0 >	HRR_dc_11_Dummy_11_int

typedef HRR< Overlap_1_1_sh, CGShell, 0, InBra, 0, InKet, 0 >	HRR_ab_1_Overlap_1_sh

typedef HRR< Overlap_1_1_int, CGF, 0, InBra, 0, InKet, 0 >	HRR_ab_1_Overlap_1_int

typedef HRR< Overlap_1_1_sh, CGShell, 0, InKet, 0, InBra, 0 >	HRR_ba_1_Overlap_1_sh

typedef HRR< Overlap_1_1_int, CGF, 0, InKet, 0, InBra, 0 >	HRR_ba_1_Overlap_1_int

typedef HRR< ElecPot_1_1_sh, CGShell, 0, InBra, 0, InKet, 0 >	HRR_ab_1_ElecPot_1_sh

typedef HRR< ElecPot_1_1_int, CGF, 0, InBra, 0, InKet, 0 >	HRR_ab_1_ElecPot_1_int

typedef HRR< ElecPot_1_1_sh, CGShell, 0, InKet, 0, InBra, 0 >	HRR_ba_1_ElecPot_1_sh

typedef HRR< ElecPot_1_1_int, CGF, 0, InKet, 0, InBra, 0 >	HRR_ba_1_ElecPot_1_int

typedef VRR_1_Overlap_1< CGShell, InBra >	VRR_a_1_Overlap_1_sh

typedef VRR_1_Overlap_1< CGF, InBra >	VRR_a_1_Overlap_1_int

typedef VRR_1_Overlap_1< CGShell, InKet >	VRR_b_1_Overlap_1_sh

typedef VRR_1_Overlap_1< CGF, InKet >	VRR_b_1_Overlap_1_int

typedef VRR_1_Overlap_1_1d< CartesianAxis_X, InBra >	VRR_a_1_Overlap_1_int_x

typedef VRR_1_Overlap_1_1d< CartesianAxis_Y, InBra >	VRR_a_1_Overlap_1_int_y

typedef VRR_1_Overlap_1_1d< CartesianAxis_Z, InBra >	VRR_a_1_Overlap_1_int_z

typedef VRR_1_Overlap_1_1d< CartesianAxis_X, InKet >	VRR_b_1_Overlap_1_int_x

typedef VRR_1_Overlap_1_1d< CartesianAxis_Y, InKet >	VRR_b_1_Overlap_1_int_y

typedef VRR_1_Overlap_1_1d< CartesianAxis_Z, InKet >	VRR_b_1_Overlap_1_int_z

typedef VRR_1_Kinetic_1< CGShell, InBra >	VRR_a_1_Kinetic_1_sh

typedef VRR_1_Kinetic_1< CGF, InBra >	VRR_a_1_Kinetic_1_int

typedef VRR_1_Kinetic_1< CGShell, InKet >	VRR_b_1_Kinetic_1_sh

typedef VRR_1_Kinetic_1< CGF, InKet >	VRR_b_1_Kinetic_1_int

typedef VRR_1_ElecPot_1< CGShell, InBra >	VRR_a_1_ElecPot_1_sh

typedef VRR_1_ElecPot_1< CGF, InBra >	VRR_a_1_ElecPot_1_int

typedef VRR_1_ElecPot_1< CGShell, InKet >	VRR_b_1_ElecPot_1_sh

typedef VRR_1_ElecPot_1< CGF, InKet >	VRR_b_1_ElecPot_1_int

typedef HRR< SMultipole_1_1_sh, CGShell, 0, InBra, 0, InKet, 0 >	HRR_ab_1_SMultipole_1_sh

typedef HRR< SMultipole_1_1_int, CGF, 0, InBra, 0, InKet, 0 >	HRR_ab_1_SMultipole_1_int

typedef HRR< SMultipole_1_1_sh, CGShell, 0, InKet, 0, InBra, 0 >	HRR_ba_1_SMultipole_1_sh

typedef HRR< SMultipole_1_1_int, CGF, 0, InKet, 0, InBra, 0 >	HRR_ba_1_SMultipole_1_int

typedef VRR_1_SMultipole_1< CGShell, InBra >	VRR_a_1_SMultipole_1_sh

typedef VRR_1_SMultipole_1< CGF, InBra >	VRR_a_1_SMultipole_1_int

typedef VRR_1_SMultipole_1< CGShell, InKet >	VRR_b_1_SMultipole_1_sh

typedef VRR_1_SMultipole_1< CGF, InKet >	VRR_b_1_SMultipole_1_int

typedef VRR_11_TwoPRep_11< CGShell, 0, InBra >	VRR_a_11_TwoPRep_11_sh

typedef VRR_11_TwoPRep_11< CGShell, 1, InBra >	VRR_c_11_TwoPRep_11_sh

typedef VRR_11_TwoPRep_11< CGF, 0, InBra >	VRR_a_11_TwoPRep_11_int

typedef VRR_11_TwoPRep_11< CGF, 1, InBra >	VRR_c_11_TwoPRep_11_int

typedef VRR_11_TwoPRep_11< CGShell, 0, InKet >	VRR_b_11_TwoPRep_11_sh

typedef VRR_11_TwoPRep_11< CGShell, 1, InKet >	VRR_d_11_TwoPRep_11_sh

typedef VRR_11_TwoPRep_11< CGF, 0, InKet >	VRR_b_11_TwoPRep_11_int

typedef VRR_11_TwoPRep_11< CGF, 1, InKet >	VRR_d_11_TwoPRep_11_int

typedef VRR_11_R12kG12_11< CGShell, 0, InBra >	VRR_a_11_R12kG12_11_sh

typedef VRR_11_R12kG12_11< CGShell, 1, InBra >	VRR_c_11_R12kG12_11_sh

typedef VRR_11_R12kG12_11< CGF, 0, InBra >	VRR_a_11_R12kG12_11_int

typedef VRR_11_R12kG12_11< CGF, 1, InBra >	VRR_c_11_R12kG12_11_int

typedef VRR_11_R12kG12_11< CGShell, 0, InKet >	VRR_b_11_R12kG12_11_sh

typedef VRR_11_R12kG12_11< CGShell, 1, InKet >	VRR_d_11_R12kG12_11_sh

typedef VRR_11_R12kG12_11< CGF, 0, InKet >	VRR_b_11_R12kG12_11_int

typedef VRR_11_R12kG12_11< CGF, 1, InKet >	VRR_d_11_R12kG12_11_int

typedef CR_11_R12kR12lG12_11< CGShell >	CR_11_R12kR12lG12_11_sh

typedef CR_11_R12kR12lG12_11< CGF >	CR_11_R12kR12lG12_11_int

typedef CR_11_TiG12_11< CGShell >	CR_11_TiG12_11_sh

typedef CR_11_TiG12_11< CGF >	CR_11_TiG12_11_int

typedef CR_11_G12TiG12_11< CGShell >	CR_11_G12TiG12_11_sh

typedef CR_11_G12TiG12_11< CGF >	CR_11_G12TiG12_11_int

typedef CR_11_DivG12prime_xTx_11< CGShell >	CR_11_DivG12prime_xTx_11_sh

typedef CR_11_DivG12prime_xTx_11< CGF >	CR_11_DivG12prime_xTx_11_int

typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGShell, 0, InBra >	ITR_a_11_TwoPRep_11_sh

typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGF, 0, InBra >	ITR_a_11_TwoPRep_11_int

typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGShell, 0, InKet >	ITR_b_11_TwoPRep_11_sh

typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGF, 0, InKet >	ITR_b_11_TwoPRep_11_int

typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGShell, 1, InBra >	ITR_c_11_TwoPRep_11_sh

typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGF, 1, InBra >	ITR_c_11_TwoPRep_11_int

typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGShell, 1, InKet >	ITR_d_11_TwoPRep_11_sh

typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGF, 1, InKet >	ITR_d_11_TwoPRep_11_int

typedef CR_DerivGauss< TwoPRep_11_11_sq, 0, InBra, trinvskip2_part, trinvskip2_where >	Deriv_a_11_TwoPRep_11_sh

typedef CR_DerivGauss< TwoPRep_11_11_sq, 0, InKet, trinvskip2_part, trinvskip2_where >	Deriv_b_11_TwoPRep_11_sh

typedef CR_DerivGauss< TwoPRep_11_11_sq, 1, InBra, trinvskip2_part, trinvskip2_where >	Deriv_c_11_TwoPRep_11_sh

typedef CR_DerivGauss< TwoPRep_11_11_sq, 1, InKet, trinvskip2_part, trinvskip2_where >	Deriv_d_11_TwoPRep_11_sh

typedef CR_DerivGauss< TwoPRep_11_11_int, 0, InBra, trinvskip2_part, trinvskip2_where >	Deriv_a_11_TwoPRep_11_int

typedef CR_DerivGauss< TwoPRep_11_11_int, 0, InKet, trinvskip2_part, trinvskip2_where >	Deriv_b_11_TwoPRep_11_int

typedef CR_DerivGauss< TwoPRep_11_11_int, 1, InBra, trinvskip2_part, trinvskip2_where >	Deriv_c_11_TwoPRep_11_int

typedef CR_DerivGauss< TwoPRep_11_11_int, 1, InKet, trinvskip2_part, trinvskip2_where >	Deriv_d_11_TwoPRep_11_int

typedef MemoryManager::MemBlock	MemBlock
	Very useful nonmember functions to operate on MemBlocks and their containers.

typedef std::list< MemoryManager::MemBlock >	MemBlockSet

typedef OperatorProperties< 1, false, PermutationalSymmetry::nonsymm >	Nonmultiplicative1Body_Props

typedef OperatorProperties< 1, true, PermutationalSymmetry::nonsymm >	Multiplicative1Body_Props

typedef OperatorProperties< 1, true, PermutationalSymmetry::nonsymm, true >	MultiplicativeODep1Body_Props

typedef OperatorProperties< 2, true, PermutationalSymmetry::symm >	MultiplicativeSymm2Body_Props

typedef OperatorProperties< 2, true, PermutationalSymmetry::nonsymm >	MultiplicativeNonsymm2Body_Props

typedef OperatorProperties< 2, false, PermutationalSymmetry::symm >	NonmultiplicativeSymm2Body_Props

typedef OperatorProperties< 2, false, PermutationalSymmetry::nonsymm >	NonmultiplicativeNonsymm2Body_Props

typedef GenOper< GenMultSymmOper_Descr< 2 > >	GenMultSymm2BodyOper

template<unsigned int NDIM>
using	CartesianMultipoleOper = (BOOST_PP_DECLARE_HERMITIAN_ONEBODY_DESCRIPTOR, MultiplicativeODep, BOOST_PP_HERMITIAN_ONEBODY_OPER_LIST) template< unsigned int NDIM > struct CartesianMultipole_Descr GenOper< CartesianMultipole_Descr< NDIM > >
	cartesian multipole operator in `NDIM` dimensions $\hat{O}(\vec{k}) \equiv \vec{r}^{\cdot \vec{k}} = r_1^{k_1} r_2^{k_2} \cdots$

using	SphericalMultipoleOper = GenOper< SphericalMultipole_Descr >

typedef GenOper< TwoPRep_Descr >	TwoPRep

typedef GenOper< GTG_1d_Descr >	GTG_1d

typedef GenOper< R12_k_G12_Descr >	R12kG12

typedef GenOper< R12k_R12l_G12_Descr >	R12kR12lG12

typedef GenOper< Ti_G12_Descr >	TiG12

typedef DefaultQuantumNumbers< int, 0 >::Result	EmptySet
	EmptySet is the type that describes null set of auxiliary indices.

typedef DefaultQuantumNumbers< unsignedint, 1 >::Result	mType
	mType is the type that describes the auxiliary index of standard 2-body repulsion integrals

typedef R1dotR1G12_11_11< CGShell >	R1dotR1G12_11_11_sq
	the following typedefs are useful More...

typedef R1dotR1G12_11_11< CGF >	R1dotR1G12_11_11_int

typedef GenIntegralSet_11_11< CGShell, R2dotR2_G12, EmptySet >	R2dotR2G12_11_11_sq
	the following typedefs are useful

typedef GenIntegralSet_11_11< CGF, R2dotR2_G12, EmptySet >	R2dotR2G12_11_11_int

typedef GenIntegralSet_11_11< CGShell, R1dotR2_G12, EmptySet >	R1dotR2G12_11_11_sq
	the following typedefs are useful

typedef GenIntegralSet_11_11< CGF, R1dotR2_G12, EmptySet >	R1dotR2G12_11_11_int

typedef RRStackBase< RecurrenceRelation >	RRStack

typedef VectorN< int, 3 >	IntVec3

template<unsigned int NCenters>
using	CartesianDerivIterator = FixedOrderedIntegerPartitionIterator< std::array< unsigned int, NCenters *3 > >
	Iterates over unique derivative indices.

using	value_type = LIBINT2_REALTYPE

using	scalar_type = libint2::vector_traits< value_type >::scalar_type

template<typename T >
using	svector = boost::container::small_vector< T, LIBINT2_SVECTOR_OPTIMIZED_RANK >

Enumerations
enum	BraketType { CBra , CKet , PBra , PKet }
	enumerates types of brakets used for describing two-electron integrals: CBra and CKet are bra and ket in chemists' notation, PBra and PKet are bra and ket in physicists' notation.

enum	KeyManagePolicy { CacheKey , ComputeKey , ReferToKey }
	KeyManagePolicy defines whether to compute+cache, compute, or key is just an object.

enum class	BraKet { x_x = 0 , xx_xx , xs_xx , xx_xs , xs_xs , invalid = -1 , first_1body_braket = x_x , last_1body_braket = x_x , first_2body_braket = xx_xx , last_2body_braket = xs_xs , first_braket = first_1body_braket , last_braket = last_2body_braket }
	types of shell sets supported by Engine, in chemist notation (i.e. More...

enum	CGShellOrdering { CGShellOrdering_Standard = LIBINT_CGSHELL_ORDERING_STANDARD , CGShellOrdering_IntV3 = LIBINT_CGSHELL_ORDERING_INTV3 , CGShellOrdering_GAMESS = LIBINT_CGSHELL_ORDERING_GAMESS , CGShellOrdering_ORCA = LIBINT_CGSHELL_ORDERING_ORCA , CGShellOrdering_BAGEL = LIBINT_CGSHELL_ORDERING_BAGEL , CGShellOrdering_MOLDEN }

enum class	CartesianShellNormalization { standard , uniform }
	Normalization convention for Cartesian Gaussian shells.

enum class	ScreeningMethod { Original = 0x0001 , Conservative = 0x0010 , Schwarz = 0x0100 , SchwarzInf = 0x1000 , Invalid = 0x0000 }
	describes method for primitive screening used by ShellPair and Engine More...

enum	SHGShellOrdering { SHGShellOrdering_Standard = LIBINT_SHGSHELL_ORDERING_STANDARD , SHGShellOrdering_Gaussian = LIBINT_SHGSHELL_ORDERING_GAUSSIAN , SHGShellOrdering_MOLDEN }

Functions
template<class C , class Tl , class Tr >
LinearCombination< C, algebra::Wedge< Tl, Tr > >::data_t *	operator^ (const LinearCombination< C, Tl > &L, const LinearCombination< C, Tr > &R)

template<class C , class Tl , class Tr >
LinearCombination< C, algebra::Wedge< Tl, Tr > >::data_t *	operator^ (const Tl &L, const LinearCombination< C, Tr > &R)

template<typename F >
F	unit (unsigned int X)
	BF with unit quantum along X. F must behave like IncableBFSet.

bool	exists (const IncableBFSet &A)
	Return true if A is valid.

template<unsigned NDIM>
OriginDerivative< NDIM >	operator- (const OriginDerivative< NDIM > &A, const OriginDerivative< NDIM > &B)

template<unsigned NDIM>
bool	operator== (const OriginDerivative< NDIM > &A, const OriginDerivative< NDIM > &B)

template<unsigned NDIM>
bool	exists (const OriginDerivative< NDIM > &A)
	Return true if A is valid.

CGShell	operator+ (const CGShell &A, const CGShell &B)

CGShell	operator- (const CGShell &A, const CGShell &B)

CGF	operator+ (const CGF &A, const CGF &B)

CGF	operator- (const CGF &A, const CGF &B)

SHGShell	operator+ (const SHGShell &A, const SHGShell &B)

SHGShell	operator- (const SHGShell &A, const SHGShell &B)

SHGF	operator+ (const SHGF &A, const SHGF &B)

SHGF	operator- (const SHGF &A, const SHGF &B)

template<class BFS , BraketType BKTypeL, BraketType BKTypeR>
algebra::Wedge< BraketPair< BFS, BKTypeL >, BraketPair< BFS, BKTypeR > >	operator^ (const BraketPair< BFS, BKTypeL > &L, const BraketPair< BFS, BKTypeR > &R)

void	generate_rr_code (std::ostream &os, const SafePtr< CompilationParameters > &cparams, std::deque< std::string > &decl_filenames, std::deque< std::string > &def_filenames)

void	GenerateCode (const SafePtr< DirectedGraph > &dg, const SafePtr< CodeContext > &context, const SafePtr< CompilationParameters > &cparams, const SafePtr< Strategy > &strat, const SafePtr< Tactic > &tactic, const SafePtr< MemoryManager > &memman, std::deque< std::string > &decl_filenames, std::deque< std::string > &def_filenames, const std::string &prefix, const std::string &label, bool have_parent)
	defined below generates code for dg; dg and memman are reset at the end

template<class Integral , bool GenAllCode>
void	BuildTest (const std::vector< SafePtr< Integral > > &targets, unsigned int size_to_unroll, unsigned int veclen, bool vec_by_line, bool do_cse, const std::string &complabel="buildtest", std::ostream &os=std::cout)
	This is a user-friendly generic test of building an Integral using specified size_to_unroll, veclen, vec_by_line, and do_cse. More...

template<class Integral , bool GenAllCode>
void	__BuildTest (const std::vector< SafePtr< Integral > > &targets, const SafePtr< CompilationParameters > &cparams, unsigned int size_to_unroll, std::ostream &os=std::cout, const SafePtr< Tactic > &tactic=SafePtr< Tactic >(new FirstChoiceTactic< DummyRandomizePolicy >), const SafePtr< MemoryManager > &memman=SafePtr< MemoryManager >(new WorstFitMemoryManager), const std::string &complabel="general_integral")
	This is a generic test of building an Integral using specified cparams, memman, size_to_unroll, default strategy and specified tactic. More...

	BOOST_PP_LIST_FOR_EACH (BOOST_PP_CR_XYZ_1_1_1D_KINETIC_COMPUTE, _, BOOST_PP_XYZ_LIST) template<> void CR_XYZ_1_1< CGShell

template<>
std::string	CodeContext::unique_name< EntityTypes::FP > () const

template<>
std::string	CodeContext::unique_name< EntityTypes::Int > () const

std::string	label_to_funcname (const std::string &label)
	Converts a label, e.g. name of the target node, to the name of the function to compute it.

bool	condense_expr (unsigned int unroll_threshold, bool vectorize)
	need to condense expressions? Makes sense if vectorizing the code or the compiler somehow prefers long expressions It does not make sense if there will be only set-level RR calls

std::string	declare_function (const SafePtr< CodeContext > &context, const SafePtr< ImplicitDimensions > &dims, const SafePtr< CodeSymbols > &args, const std::string &tlabel, const std::string &function_descr, std::ostream &decl)

bool	nonunrolled_targets (const DirectedGraph::targets &targets)
	return true if there are non-unrolled targets

void	extract_symbols (const SafePtr< DirectedGraph > &dg)
	extracts external symbols and RRs from the graph

const DirectedGraph::ver_ptr &	vertex_ptr (const DirectedGraph::VPtrAssociativeContainer::value_type &v)
	converts what is stored in the container to a smart ptr to the vertex

const DirectedGraph::ver_ptr &	vertex_ptr (const DirectedGraph::VPtrSequenceContainer::value_type &v)

DirectedGraph::ver_ptr &	vertex_ptr (DirectedGraph::VPtrAssociativeContainer::value_type &v)
	converts what is stored in the container to a smart ptr to the vertex

DirectedGraph::ver_ptr &	vertex_ptr (DirectedGraph::VPtrSequenceContainer::value_type &v)

DirectedGraph::key_type	key (const DGVertex &v)

template<typename T >
std::string	to_string (const T &x)
	Converts x to its string representation.

template<typename T , typename U >
SafePtr< CTimeEntity< typename ProductType< T, U >::result > >	operator* (const SafePtr< CTimeEntity< T > > &A, const SafePtr< CTimeEntity< U > > &B)
	Creates product A*B. More...

template<typename T , typename U >
SafePtr< RTimeEntity< typename ProductType< T, U >::result > >	operator* (const SafePtr< RTimeEntity< T > > &A, const SafePtr< CTimeEntity< U > > &B)
	Creates product A*B.

template<typename T , typename U >
SafePtr< RTimeEntity< typename ProductType< T, U >::result > >	operator* (const SafePtr< CTimeEntity< U > > &B, const SafePtr< RTimeEntity< T > > &A)
	Creates product B*A.

template<>
unsigned int	ConvertNumFlops< CGF > (unsigned int nflops)

template<>
unsigned int	ConvertNumFlops< CGShell > (unsigned int nflops)

template<class F >
unsigned int	ConvertNumFlops (unsigned int nflops)
	ConvertNumFlops processes the number of flops according to type F.

template<typename T , std::size_t N>
std::array< T, N >	make_std_array (T *data)

template<class F , BraketType BKType>
LinearCombination< SafePtr< DGVertex >, BraketPair< F, BKType > >	R12vec_dot_Nabla1 (const BraketPair< F, BKType > &bkt)
	Applies R12vec_dot_Nabla1 to a physicists' braket.

template<class F , BraketType BKType>
LinearCombination< SafePtr< DGVertex >, BraketPair< F, BKType > >	R12vec_dot_Nabla2 (const BraketPair< F, BKType > &bkt)
	Applies R12vec_dot_Nabla2 to a physicists' braket.

template<class F , BraketType BKType>
LinearCombination< SafePtr< DGVertex >, BraketPair< F, BKType > >	Nabla1 (const BraketPair< F, BKType > &bkt, int xyz)
	Applies Nabla1 to a physicists' braket.

template<class F , BraketType BKType>
LinearCombination< SafePtr< DGVertex >, BraketPair< F, BKType > >	Nabla2 (const BraketPair< F, BKType > &bkt, int xyz)
	Applies Nabla2 to a physicists' braket.

template<class F , BraketType BKType>
LinearCombination< SafePtr< DGVertex >, BraketPair< F, BKType > >	R12v (const BraketPair< F, BKType > &bkt, unsigned int xyz)
	Applies R12v to a physicists' braket.

template<class BraSetType , class KetSetType , class AuxQuanta , class Op >
std::string	genintegralset_label (const BraSetType &bra, const KetSetType &ket, const SafePtr< AuxQuanta > &aux, const SafePtr< Op > &O)

template<typename T , typename I >
bool	operator== (const TypeAndInstance< T, I > &a, const TypeAndInstance< T, I > &b)

template<typename T , typename I >
bool	operator< (const TypeAndInstance< T, I > &a, const TypeAndInstance< T, I > &b)

bool	size_lessthan (const MemoryManager::MemBlock &A, const MemoryManager::MemBlock &B)

bool	address_lessthan (const MemoryManager::MemBlock &A, const MemoryManager::MemBlock &B)

bool	can_merge (const MemoryManager::MemBlock &A, const MemoryManager::MemBlock &B)
	True if can merge blocks.

void	merge (MemBlockSet &blocks)
	Merge blocks, if possible.

template<unsigned NDIM>
CartesianMultipoleQuanta< NDIM >	operator- (const CartesianMultipoleQuanta< NDIM > &A, const CartesianMultipoleQuanta< NDIM > &B)

template<unsigned NDIM>
bool	operator== (const CartesianMultipoleQuanta< NDIM > &A, const CartesianMultipoleQuanta< NDIM > &B)

template<unsigned NDIM>
bool	exists (const CartesianMultipoleQuanta< NDIM > &A)
	Return true if A is valid.

bool	exists (const SphericalMultipoleQuanta &A)
	Return true if A is valid.

SphericalMultipoleQuanta::Sign	flip (const SphericalMultipoleQuanta::Sign &s)
	plus <-> minus

	BOOST_PP_LIST_FOR_EACH (BOOST_PP_DECLARE_HERMITIAN_ONEBODY_DESCRIPTOR, Nonmultiplicative, BOOST_PP_HERMITIAN_ONEBODY_OPER_LIST) BOOST_PP_LIST_FOR_EACH(BOOST_PP_DECLARE_HERMITIAN_ONEBODY_DESCRIPTOR

std::string	to_string (FunctionPosition pos)

template<class Target , class Source >
SafePtr< Target >	require_dynamic_cast (const SafePtr< Source > &s)

template<class Target , class Source >
const Target *	require_dynamic_cast (const Source *s)

template<typename T >
std::string	class_name (T *ptr=nullptr)

template<typename T , int N>
VectorN< T, N >	operator+ (const VectorN< T, N > &a, const VectorN< T, N > &b)

template<typename T , int N>
VectorN< T, N >	operator- (const VectorN< T, N > &a, const VectorN< T, N > &b)

template<typename T , int N>
VectorN< T, N >	unit_vector (int i)

IntVec3	unit_intvec3 (int i)

bool	ltzero (const IntVec3 &a)
	return true if has elements < 0

bool	operator== (const Atom &atom1, const Atom &atom2)

std::vector< Atom >	read_dotxyz (std::istream &is, const double bohr_to_angstrom=constants::codata_2018::bohr_to_angstrom)
	reads the list of atoms from a file in the standard XYZ format supported by most chemistry software (see the Wikipedia page) More...

auto	read_dotxyz_pbc (std::istream &is, const double bohr_to_angstrom=constants::codata_2018::bohr_to_angstrom) -> decltype(__libint2_read_dotxyz(is, bohr_to_angstrom, true))
	reads the list of atoms from a file in the PBC-extended XYZ format More...

std::vector< std::pair< double, std::array< double, 3 > > >	make_point_charges (const std::vector< libint2::Atom > &atoms)
	converts a vector of `Atom`s to a vector of point charges

template<typename Real >
void	stg_ng_fit (unsigned int n, Real zeta, std::vector< std::pair< Real, Real > > &geminal, Real xmin=0.0, Real xmax=10.0, unsigned int npts=1001)

template<typename Real , std::size_t N>
void	uniform_normalize_cartesian_shells (Real *intset, std::array< std::reference_wrapper< const Shell >, N > shells)
	rescales cartesian Gaussians to convert from standard to uniform-normalized convention

int	INT_NCART (int am)

int	INT_NCART_DEC (int am, int n)

int	INT_NCART_INC (int am, int n)

int	INT_CARTINDEX (unsigned int am, int i, int j)

int	INT_CARTINDEX_MOLDEN (unsigned int am, int i, int j)

size_t	sto3g_num_ao (size_t Z)

template<typename Real = double>
const std::vector< Real > &	sto3g_ao_occupation_vector (size_t Z)
	computes average orbital occupancies in the ground state of a neutral atoms More...

template<typename T , unsigned N>
std::remove_all_extents< T >::type *	to_ptr1 (T(&a)[N])

__libint2_engine_inline libint2::any	default_params (const Operator &oper)
	the runtime version of `operator_traits<oper>::default_params()`

template any	Engine::enforce_params_type< Engine::empty_pod > (Operator oper, const Engine::empty_pod &params, bool throw_if_wrong_type)

bool	initialized ()
	checks if the libint has been initialized. More...

void	initialize (bool verbose=false)
	initializes the libint library if not currently initialized, no-op otherwise More...

void	initialize (std::ostream &os)
	initializes the libint library if not currently initialized, no-op otherwise More...

void	finalize ()
	finalizes the libint library.

std::ostream &	verbose_stream ()
	Accessor for the disgnostics stream. More...

bool	verbose ()
	Accessor for the verbose flag. More...

template<typename Lambda >
void	parallel_do (Lambda &lambda)
	fires off `nthreads` instances of lambda in parallel

template<typename Real >
Real	get_epsilon (const Real &value)

template<>
mpf_class	get_epsilon (const mpf_class &value)

template<typename Real >
int	get_max_digits10 (const Real &value)

template<>
int	get_max_digits10 (const mpf_class &value)

template<typename To , typename From >
std::enable_if<!std::is_same< typenamestd::decay< To >::type, typenamestd::decay< From >::type >::value, To >::type	sstream_convert (From &&from)

template<typename To >
To	sstream_convert (const To &from)

std::ostream &	operator<< (std::ostream &os, const Shell &sh)

ScreeningMethod	default_screening_method ()

void	default_screening_method (ScreeningMethod screening_method)

int	INT_SOLIDHARMINDEX (int l, int m)

int	INT_SOLIDHARMINDEX_MOLDEN (int l, int m)

template<typename ValueType >
std::decay< ValueType >::type *	any_cast (any *operand)

template<typename ValueType >
const std::decay< ValueType >::type *	any_cast (const any *operand)

template<typename ValueType >
ValueType	any_cast (const any &operand)

template<typename ValueType >
ValueType	any_cast (any &operand)

template<typename X , typename Y , typename Z >
auto	fma_plus (X x, Y y, Z z) -> decltype(x *y+z)

template<typename X , typename Y , typename Z >
auto	fma_minus (X x, Y y, Z z) -> decltype(x *y-z)

void *	malloc (size_t nbytes)
	Aligned version of malloc(). More...

template<typename T >
T *	malloc (size_t n)
	type-specific version of libint2::malloc()

Variables
	CartesianMultipoleOper< 3u >

LIBINT2_UINT_LEAST64	cgshell_key_l_offset_ []

LIBINT2_UINT_LEAST64	oderiv_1d_key_l_offset_ [] = { 0, 1, 2, 3, 4}

LIBINT2_UINT_LEAST64	oderiv_2d_key_l_offset_ [] = { 0, 1, 3, 6, 10}

LIBINT2_UINT_LEAST64	oderiv_3d_key_l_offset_ [] = { 0, 1, 4, 10, 20}

template<class Op , class BFS , class BraSetType , class KetSetType , class AuxQuanta >
GenIntegralSet< Op, BFS, BraSetType, KetSetType, AuxQuanta >::SingletonManagerType GenIntegralSet< Op, BFS, BraSetType, KetSetType, AuxQuanta >::singl_manager_ &	GenIntegralSet

constexpr auto	trinvskip1_part = 0

constexpr auto	trinvskip1_where = InKet

constexpr auto	trinvskip2_part = 1

constexpr auto	trinvskip2_where = (LIBINT_SHELL_SET == LIBINT_SHELL_SET_ORCA) ? InKet : InBra

	Multiplicative

Prefactors	prefactors

template<class BFS >
R1dotR1G12_11_11< BFS >::SingletonManagerType R1dotR1G12_11_11< BFS >::singl_manager_ &	R1dotR1G12_11_11

template<class BFS >
R1dotR2G12_11_11< BFS >::SingletonManagerType R1dotR2G12_11_11< BFS >::singl_manager_ &	R1dotR2G12_11_11

template<class BFS >
R2dotR2G12_11_11< BFS >::SingletonManagerType R2dotR2G12_11_11< BFS >::singl_manager_ &	R2dotR2G12_11_11

int	nthreads

Detailed Description

Defaults definitions for various parameters assumed by Libint.

these always-available macros encode orderings assumed by Molden

Typedef Documentation

◆ R1dotR1G12_11_11_sq

typedef GenIntegralSet_11_11< CGShell, R1dotR1_G12, EmptySet > libint2::R1dotR1G12_11_11_sq

the following typedefs are useful

RidotRjG12_11_11 – integral over RidotRj_G12 operator with one bfs for each particle in bra and ket.

Enumeration Type Documentation

◆ BraKet

enum class libint2::BraKet

strong

types of shell sets supported by Engine, in chemist notation (i.e.

'_' separates particles)

Warning: macro BOOST_PP_NBODY_BRAKET_RANK_TUPLE include the ranks of all brakets in BraKet and macro BOOST_PP_NBODY_BRAKET_MAX_INDEX must be equal to the max value in this enum

◆ ScreeningMethod

enum class libint2::ScreeningMethod

strong

describes method for primitive screening used by ShellPair and Engine

Note

Rationale. Since Engine::compute2() can compute primitive data on-the-fly it needs cheap methods for screening primitives.

ScreeningMethod::Original was the fast approach that works well for uncontracted integrals over spherical (L=0) Gaussians, but can introduce significant errors in integrals over nonspherical and contracted Gaussians.
ScreeningMethod::Conservative addresses the weaknesses of the original method and works well across the board.
ScreeningMethod::Schwarz and ScreeningMethod::SchwarzInf should be used when it is possible to precompute the shell pair data and the data can be computed for a specific operator type. These approaches provide rigorous guarantees of precision.

Enumerator
Original	standard screening method: omit primitive pair if ${\rm ln_scr} \equiv \max\|c_a\| \max\|c_b\| \exp(- \alpha_a \alpha_b \|AB\|^2 / (\alpha_a + \alpha_b) ) < \epsilon$ omit primitive 2-body integral if `spbra.primpairs[pb].ln_scr + spket.primpairs[pk].ln_scr < log(ε)` or `scale * c_a * c_b * c_c * c_d * spbrapp.K * spketpp.K / sqrt(spbrapp.gamma + spketpp.gamma) < ε`
Conservative	conservative screening: omit primitive pair if ${\rm ln_scr} \equiv (k_a k_b) \max\|c_a\| \max\|c_b\| \exp(- \rho \|AB\|^2 ) \sqrt{2 \pi^{5/2}} \max( (\max_i\|PA_i\|)^{L_a} (\max_i\|PB_i\|)^{L_b}, L_a! L_b! / (\alpha_a + \alpha_b)^{L_a+L_b} ) / (\alpha_a + \alpha_b) < \epsilon$ omit primitive 2-body integral if `spbra.primpairs[pb].ln_scr + spket.primpairs[pk].ln_scr < log(ε)` or `scale * c_a * c_b * c_c * c_d * max(1, spbrapp.nonsph_screen_fac * spketpp.nonsph_screen_fac) * spbrapp.K * spketpp.K / sqrt(spbrapp.gamma + spketpp.gamma) < ε / (npbra * npket)`
Schwarz	Schwarz screening method using Frobenius norm: omit primitive pair if ${\rm ln_scr} \equiv (k_a k_b) \max\|c_a\| \max\|c_b\| K_{ab} < \epsilon$ , where $K_{ab} \equiv \sqrt{\|\|(ab\|ab)\|\|_2}$ omit primitive 2-body integral if `spbra.primpairs[pb].ln_scr + spket.primpairs[pk].ln_scr < log(ε)`
SchwarzInf	Schwarz screening method using infinity norm: omit primitive pair if ${\rm ln_scr} \equiv (k_a k_b) \max\|c_a\| \max\|c_b\| K_{ab} < \epsilon$ , where $K_{ab} \equiv \sqrt{\max{\|(ab\|ab)\|}}$ omit primitive 2-body integral if `spbra.primpairs[pb].ln_scr + spket.primpairs[pk].ln_scr < log(ε)`

Function Documentation

◆ __BuildTest()

template<class Integral , bool GenAllCode>

void libint2::__BuildTest	(	const std::vector< SafePtr< Integral > > &	targets,
		const SafePtr< CompilationParameters > &	cparams,
		unsigned int	size_to_unroll,
		std::ostream &	os = `std::cout`,
		const SafePtr< Tactic > &	tactic = `SafePtr<Tactic>(new FirstChoiceTactic<DummyRandomizePolicy>)`,
		const SafePtr< MemoryManager > &	memman = `SafePtr<MemoryManager>(new WorstFitMemoryManager)`,
		const std::string &	complabel = `"general_integral"`
	)

This is a generic test of building an Integral using specified cparams, memman, size_to_unroll, default strategy and specified tactic.

GenAllCode should be set to true if compilable code to be produced (i.e. include header files + set-level recurrence relations code)

References libint2::LibraryTaskManager::add(), condense_expr(), libint2::LibraryTaskManager::current(), GenerateCode(), libint2::LibraryTaskManager::Instance(), and label_to_funcname().

◆ BuildTest()

template<class Integral , bool GenAllCode>

void libint2::BuildTest	(	const std::vector< SafePtr< Integral > > &	targets,
		unsigned int	size_to_unroll,
		unsigned int	veclen,
		bool	vec_by_line,
		bool	do_cse,
		const std::string &	complabel = `"buildtest"`,
		std::ostream &	os = `std::cout`
	)

This is a user-friendly generic test of building an Integral using specified size_to_unroll, veclen, vec_by_line, and do_cse.

GenAllCode should be set to true if compilable code to be produced (i.e. include header files + set-level recurrence relations code)

References libint2::LibraryTaskManager::add(), libint2::LibraryTaskManager::current(), libint2::LibraryTaskManager::Instance(), and libint2::ImplicitDimensions::set_default_dims().

◆ class_name()

template<typename T >

std::string libint2::class_name ( T * ptr = nullptr )

Returns: (demangled) class name

◆ fma_minus()

template<typename X , typename Y , typename Z >

auto libint2::fma_minus	(	X	x,
		Y	y,
		Z	z
	)		-> decltype(x*y-z)

inline

Returns: x*y-z

◆ fma_plus()

template<typename X , typename Y , typename Z >

auto libint2::fma_plus	(	X	x,
		Y	y,
		Z	z
	)		-> decltype(x*y+z)

inline

Returns: x*y+z

◆ initialize() [1/2]

void libint2::initialize ( bool verbose = false )

inline

initializes the libint library if not currently initialized, no-op otherwise

Parameters

[in] verbose boolean flag that controls the verbosity of messages produced by libint in std::clog . If false, no messages will be produced. The default is false.

References initialized(), and verbose().

Referenced by initialize().

◆ initialize() [2/2]

void libint2::initialize ( std::ostream & os )

inline

initializes the libint library if not currently initialized, no-op otherwise

Parameters

[in] os the output stream to which verbose diagnostics will be written (if initialize(true) is used, will write to std::clog )

References initialize(), and initialized().

◆ initialized()

bool libint2::initialized ( )

inline

checks if the libint has been initialized.

Returns: true, if libint2::initialize() has been called since the last (if any) call to libint2::finalize()

Referenced by finalize(), initialize(), and verbose().

◆ malloc()

void * libint2::malloc ( size_t nbytes )

inline

Aligned version of malloc().

Allocates a memory block aligned to LIBINT2_ALIGN_SIZE*sizeof(LIBINT2_REALTYPE). If LIBINT2_ALIGN_SIZE, no alignment is assumed. Use free() to deallocate.

References malloc().

Referenced by malloc().

◆ operator*()

template<typename T , typename U >

SafePtr< CTimeEntity< typename ProductType< T, U >::result > > libint2::operator*	(	const SafePtr< CTimeEntity< T > > &	A,
		const SafePtr< CTimeEntity< U > > &	B
	)

Creates product A*B.

Exact type depends on type of A – if A is a runtime-entity, then the result is a runtime entity as well. Otherwise the result is a compile-time entity. Creates product A*B.

◆ read_dotxyz()

std::vector< Atom > libint2::read_dotxyz	(	std::istream &	is,
		const double	bohr_to_angstrom = `constants::codata_2018::bohr_to_angstrom`
	)

inline

reads the list of atoms from a file in the standard XYZ format supported by most chemistry software (see the Wikipedia page)

Parameters

[in]	is	the std::istream object from which the data will be read
[in]	bohr_to_angstrom	the conversion factor from Bohr (atomic unit of length; Libint uses atomic units throughout) to angstrom (in which the Cartesian coordinates are given in the XYZ file). The default is the 2018 CODATA value given by the libint2::constants::codata_2018::bohr_to_angstrom constant.

Returns: a std::vector of Atom objects

Exceptions

std::logic_error if cannot parse the contents of is

◆ read_dotxyz_pbc()

auto libint2::read_dotxyz_pbc	(	std::istream &	is,
		const double	bohr_to_angstrom = `constants::codata_2018::bohr_to_angstrom`
	)		-> decltype(__libint2_read_dotxyz(is, bohr_to_angstrom, true))

inline

reads the list of atoms from a file in the PBC-extended XYZ format

Note: The unit cell vectors in PBC-extended XYZ file are specified as atoms with element symbols "AA", "BB", and "CC" (N.B. the element symbols are not case-sensitive). Omitting all three unit cell vectors is equivalent to an infinite unit cell (no periodicity in any direction).

Parameters

[in]	is	the std::istream object from which the data will be read
[in]	bohr_to_angstrom	the conversion factor from Bohr (atomic unit of length; Libint uses atomic units throughout) to angstrom (in which the Cartesian coordinates are given in the XYZ file). The default is the 2018 CODATA value given by the libint2::constants::codata_2018::bohr_to_angstrom constant.

Returns: a tuple composed of the list of atoms and an array of 3 unit cell vectors, A , B , and C .

Exceptions

std::logic_error if cannot parse the contents of is

◆ sto3g_ao_occupation_vector()

template<typename Real = double>

const std::vector< Real > & libint2::sto3g_ao_occupation_vector ( size_t Z )

computes average orbital occupancies in the ground state of a neutral atoms

Exceptions

if Z > 53

Returns: occupation vector corresponding to the ground state electronic configuration of a neutral atom with atomic number Z corresponding to the orbital ordering in STO-3G basis

References sto3g_num_ao(), and libint2::detail::subshell_occvec().

◆ sto3g_num_ao()

size_t libint2::sto3g_num_ao ( size_t Z )

inline

Parameters

[in] Z the atomic number of the element

Exceptions

if Z > 53

Returns: the number of STO-3G AOs for the element with atomic number Z

Referenced by sto3g_ao_occupation_vector().

◆ verbose()

bool libint2::verbose ( )

inline

Accessor for the verbose flag.

Returns: true if the library is permitted to generate diagnostic messages to the stream returned by verbose_stream(); always returns false if initialized()==false

References initialized().

Referenced by libint2::FmEval_Chebyshev7< Real >::FmEval_Chebyshev7(), libint2::FmEval_Taylor< Real, INTERPOLATION_ORDER >::FmEval_Taylor(), initialize(), and libint2::TennoGmEval< Real >::TennoGmEval().

◆ verbose_stream()

std::ostream & libint2::verbose_stream ( )

inline

Accessor for the disgnostics stream.

Returns: the stream to which the diagnostics will be written if verbose() returns true

Referenced by libint2::FmEval_Chebyshev7< Real >::FmEval_Chebyshev7(), libint2::FmEval_Taylor< Real, INTERPOLATION_ORDER >::FmEval_Taylor(), and libint2::TennoGmEval< Real >::TennoGmEval().

Variable Documentation

◆ cgshell_key_l_offset_

LIBINT2_UINT_LEAST64 libint2::cgshell_key_l_offset_

Initial value:

= { 0, 1, 4, 10, 20, 35, 56, 84, 120, 165,
                                             220, 286, 364, 455, 560, 680, 816, 969, 1140, 1330,
                                             1540, 1771, 2024, 2300, 2600, 2925, 3276, 3654, 4060, 4495,
                                             4960, 5456, 5984}

Namespaces

Classes

Typedefs

Enumerations

Functions

Variables

Detailed Description

Typedef Documentation

◆ R1dotR1G12_11_11_sq

Enumeration Type Documentation

◆ BraKet

◆ ScreeningMethod

Function Documentation

◆ __BuildTest()

◆ BuildTest()

◆ class_name()

◆ fma_minus()

◆ fma_plus()

◆ initialize() [1/2]

◆ initialize() [2/2]

◆ initialized()

◆ malloc()

◆ operator*()

◆ read_dotxyz()

◆ read_dotxyz_pbc()

◆ sto3g_ao_occupation_vector()

◆ sto3g_num_ao()

◆ verbose()

◆ verbose_stream()

Variable Documentation

◆ cgshell_key_l_offset_