LIBINT  2.6.0
Namespaces | Classes | Typedefs | Enumerations | Functions | Variables
libint2 Namespace Reference

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

Namespaces

 braket
 these objects help to construct BraketPairs
 
 detail
 Most basic type – TwoPRep_11_11 – has one bfs for each particle in bra and ket.
 
 EntityTypes
 EntityTypes enumerates the types of objects Entity can represent.
 
 os_core_ints
 Obara-Saika core ints code.
 
 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  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 $n$ into $k>0$ 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 ( ... 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 pre-computes 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(nrrs*scale*random()/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...
 
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, CGShellCR_11_R1dotR1G12_11_sq
 Useful typedefs.
 
typedef CR_11_R1dotR1G12_11< R1dotR1G12_11_11, CGFCR_11_R1dotR1G12_11_int
 
typedef CR_11_R1dotR2G12_11< GenIntegralSet_11_11, CGShellCR_11_R1dotR2G12_11_sq
 Useful typedefs.
 
typedef CR_11_R1dotR2G12_11< GenIntegralSet_11_11, CGFCR_11_R1dotR2G12_11_int
 
typedef CR_11_R2dotR2G12_11< R2dotR2G12_11_11, CGShellCR_11_R2dotR2G12_11_sq
 Useful typedefs.
 
typedef CR_11_R2dotR2G12_11< R2dotR2G12_11_11, CGFCR_11_R2dotR2G12_11_int
 
typedef TypeAndInstance< KeyTypes::ClassID, KeyTypes::InstanceIDDGVertexKey
 this composite hashing key works for DGVertex
 
typedef GenIntegralSet_1_1< CGShell, OverlapOper, EmptySetOverlap_1_1_sh
 
typedef GenIntegralSet_1_1< CGF, OverlapOper, EmptySetOverlap_1_1_int
 
typedef GenIntegralSet_1_1< CGShell, KineticOper, EmptySetKinetic_1_1_sh
 
typedef GenIntegralSet_1_1< CGF, KineticOper, EmptySetKinetic_1_1_int
 
typedef GenIntegralSet_1_1< CGShell, ElecPotOper, mTypeElecPot_1_1_sh
 
typedef GenIntegralSet_1_1< CGF, ElecPotOper, mTypeElecPot_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, EmptySetSMultipole_1_1_sh
 
typedef GenIntegralSet_1_1< CGF, SphericalMultipoleOper, EmptySetSMultipole_1_1_int
 
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_X >, OverlapOper, EmptySetOverlap_1_1_sh_x
 
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Y >, OverlapOper, EmptySetOverlap_1_1_sh_y
 
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Z >, OverlapOper, EmptySetOverlap_1_1_sh_z
 
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_X >, OverlapOper, EmptySetOverlap_1_1_int_x
 
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Y >, OverlapOper, EmptySetOverlap_1_1_int_y
 
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Z >, OverlapOper, EmptySetOverlap_1_1_int_z
 
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_X >, KineticOper, EmptySetKinetic_1_1_sh_x
 
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Y >, KineticOper, EmptySetKinetic_1_1_sh_y
 
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Z >, KineticOper, EmptySetKinetic_1_1_sh_z
 
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_X >, KineticOper, EmptySetKinetic_1_1_int_x
 
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Y >, KineticOper, EmptySetKinetic_1_1_int_y
 
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Z >, KineticOper, EmptySetKinetic_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, mTypeTwoPRep_11_11_sq
 
typedef GenIntegralSet_11_11< CGF, TwoPRep, mTypeTwoPRep_11_11_int
 
typedef GenIntegralSet_11_11< CGShell, R12kG12, mTypeR12kG12_11_11_sq
 
typedef GenIntegralSet_11_11< CGF, R12kG12, mTypeR12kG12_11_11_int
 
typedef GenIntegralSet_11_11< CGShell, R12kR12lG12, EmptySetR12kR12lG12_11_11_sq
 
typedef GenIntegralSet_11_11< CGF, R12kR12lG12, EmptySetR12kR12lG12_11_11_int
 
typedef GenIntegralSet_11_11< CGShell, TiG12, mTypeTiG12_11_11_sq
 
typedef GenIntegralSet_11_11< CGF, TiG12, mTypeTiG12_11_11_int
 
typedef GenIntegralSet_11_11< CGShell, G12TiG12, mTypeG12TiG12_11_11_sq
 
typedef GenIntegralSet_11_11< CGF, G12TiG12, mTypeG12TiG12_11_11_int
 
typedef GenIntegralSet_11_11< CGShell, DivG12prime_xTx, mTypeDivG12prime_xTx_11_11_sq
 
typedef GenIntegralSet_11_11< CGF, DivG12prime_xTx, mTypeDivG12prime_xTx_11_11_int
 
typedef GenIntegralSet< GenMultSymm2BodyOper, IncableBFSet, DefaultTwoPBraket< CGShell >::Result, DefaultTwoPBraket< CGShell >::Result, EmptySetDummySymmIntegral_11_11_sq
 
typedef GenIntegralSet< GenMultSymm2BodyOper, IncableBFSet, DefaultTwoPBraket< CGF >::Result, DefaultTwoPBraket< CGF >::Result, EmptySetDummySymmIntegral_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_intMasterIntegralTypeList
 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< CGShellCR_11_R12kR12lG12_11_sh
 
typedef CR_11_R12kR12lG12_11< CGFCR_11_R12kR12lG12_11_int
 
typedef CR_11_TiG12_11< CGShellCR_11_TiG12_11_sh
 
typedef CR_11_TiG12_11< CGFCR_11_TiG12_11_int
 
typedef CR_11_G12TiG12_11< CGShellCR_11_G12TiG12_11_sh
 
typedef CR_11_G12TiG12_11< CGFCR_11_G12TiG12_11_int
 
typedef CR_11_DivG12prime_xTx_11< CGShellCR_11_DivG12prime_xTx_11_sh
 
typedef CR_11_DivG12prime_xTx_11< CGFCR_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::MemBlockMemBlockSet
 
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_DescrTwoPRep
 
typedef GenOper< GTG_1d_DescrGTG_1d
 
typedef GenOper< R12_k_G12_DescrR12kG12
 
typedef GenOper< R12k_R12l_G12_DescrR12kR12lG12
 
typedef GenOper< Ti_G12_DescrTiG12
 
typedef DefaultQuantumNumbers< int, 0 >::Result EmptySet
 EmptySet is the type that describes null set of auxiliary indices.
 
typedef DefaultQuantumNumbers< unsigned int, 1 >::Result mType
 mType is the type that describes the auxiliary index of standard 2-body repulsion integrals
 
typedef R1dotR1G12_11_11< CGShellR1dotR1G12_11_11_sq
 the following typedefs are useful More...
 
typedef R1dotR1G12_11_11< CGFR1dotR1G12_11_11_int
 
typedef GenIntegralSet_11_11< CGShell, R2dotR2_G12, EmptySetR2dotR2G12_11_11_sq
 the following typedefs are useful
 
typedef GenIntegralSet_11_11< CGF, R2dotR2_G12, EmptySetR2dotR2G12_11_11_int
 
typedef GenIntegralSet_11_11< CGShell, R1dotR2_G12, EmptySetR1dotR2G12_11_11_sq
 the following typedefs are useful
 
typedef GenIntegralSet_11_11< CGF, R1dotR2_G12, EmptySetR1dotR2G12_11_11_int
 
typedef RRStackBase< RecurrenceRelationRRStack
 
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  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  CartesianShellNormalization { standard, uniform }
 Normalization convention for Cartesian Gaussian shells.
 
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 >
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< Atomread_dotxyz (std::istream &is, const double bohr_to_angstrom=constants::codata_2010::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_2010::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 Atoms 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
 
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< typename std::decay< To >::type, typename std::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)
 
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)
 
void * malloc (size_t nbytes)
 Aligned version of malloc(). More...
 
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)
 

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.

Typedef Documentation

◆ 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.

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::GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta >::bra(), 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,
y,
z 
) -> decltype(x*y-z)
inline
Returns
x*y-z

◆ fma_plus()

template<typename X , typename Y , typename Z >
auto libint2::fma_plus ( x,
y,
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]verboseboolean 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]osthe 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()

T * libint2::malloc ( size_t  nbytes)
inline

Aligned version of malloc().

type-specific version of libint2::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.

◆ 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_2010::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
is[in]the std::istream object from which the data will be read
bohr_to_angstrom[in]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 2010 CODATA value given by the libint2::constants::codata_2010::bohr_to_angstrom constant.
Returns
a std::vector of Atom objects
Exceptions
std::logic_errorif cannot parse the contents of is

◆ read_dotxyz_pbc()

auto libint2::read_dotxyz_pbc ( std::istream &  is,
const double  bohr_to_angstrom = constants::codata_2010::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
is[in]the std::istream object from which the data will be read
bohr_to_angstrom[in]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 2010 CODATA value given by the libint2::constants::codata_2010::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_errorif 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
ifZ > 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]Zthe atomic number of the element
Exceptions
ifZ > 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}