|
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 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, , 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 > > |
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class | Strategy |
| Strategy specifies how to apply recurrence relations. More...
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class | SubIterator |
| Iterator provides a base class for all object iterator classes. More...
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class | SubIteratorBase |
| SubIteratorBase<T> provides a base class for a sub-iterator class for T. More...
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class | Tactic |
| Tactic is used to choose the optimal (in some sense) recurrence relation to reduce a vertex. More...
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class | TaskExternSymbols |
| This class maintains code symbols provided by the user, e.g. More...
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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...
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struct | TennoGmEval |
| core integral for Yukawa and exponential interactions More...
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class | TesterCmdLine |
| Command-line parser for the standard build tester – N is the number of centers, i.e. 4 for 4-center ERI. More...
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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...
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class | TiG12_11_11 |
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class | Timers |
| Timers aggregates N C++11 "timers"; used to high-resolution profile stages of integral computation. More...
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struct | TrivialBFSet |
| TrivialBFSet<T> defines static member result, which is true if T is a basis function set consisting of 1 function. More...
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struct | TrivialBFSet< CGF > |
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struct | TrivialBFSet< CGF1d< Axis > > |
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struct | TrivialBFSet< CGShell > |
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struct | TrivialBFSet< CGShell1d< Axis > > |
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struct | TrivialBFSet< SHGF > |
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struct | TrivialBFSet< SHGShell > |
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class | TwoCenter_OS_Tactic |
| TwoCenter_OS_Tactic decides graph build for <bra0|ket0> More...
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class | TwoPRep_11_11 |
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struct | TwoPRep_Descr |
| TwoPRep is the two-body repulsion operator. More...
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class | TypeAndInstance |
| Type/Instance combination serves as a key to quickly compare 2 polymorphic Singletons. More...
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struct | TypeTraits |
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class | Uncontract_Integral |
| Uncontract_Integral converts (a set of) contracted integral(s) to its uncontracted counterpart. More...
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class | Uncontract_Integral_base |
| Uncontract_Integral_base is dummy class used for dynamic casts only. More...
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struct | UnrolledIntegralSet |
| return true if V is an unrolled IntegralSet More...
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struct | vector_traits |
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struct | vector_traits< simd::Vector< N, T > > |
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struct | vector_traits< simd::VectorAVXDouble > |
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struct | vector_traits< simd::VectorFP2Double > |
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struct | vector_traits< simd::VectorQPXDouble > |
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struct | vector_traits< simd::VectorSSEDouble > |
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struct | vector_traits< simd::VectorSSEFloat > |
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class | VectorN |
| vector of N elements of type T More...
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class | VertexAlreadyOnStack |
| This exception class is used to pass the pointer to the vertex on the graph. More...
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struct | VertexPrinter |
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class | VRR_11_R12kG12_11 |
| VRR Recurrence Relation for 2-e integrals of the R12_k_G12 operators. More...
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class | VRR_11_TwoPRep_11 |
| VRR Recurrence Relation for 2-e ERI. More...
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class | VRR_1_ElecPot_1 |
| VRR Recurrence Relation for 1-e electrostatic potential integrals. More...
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class | VRR_1_Kinetic_1 |
| VRR Recurrence Relation for 1-e kinetic energy integrals. More...
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class | VRR_1_Overlap_1 |
| VRR Recurrence Relation for 1-e overlap integrals. More...
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class | VRR_1_Overlap_1_1d |
| VRR Recurrence Relation for 1-d overlap integrals. More...
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class | VRR_1_SMultipole_1 |
| VRR Recurrence Relation for 1-e spherical multipole moment aka regular solid harmonics integrals. More...
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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...
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struct | VRR_r12kg12_xs_xs |
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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...
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class | WorstFitMemoryManager |
| WorstFitMemoryManager allocates memory by trying to find the largest-possible free block. More...
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class | ZeroNewVerticesTactic |
| ZeroNewVerticesTactic chooses first RR which adds no new vertices on DirectedGraph dg. More...
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typedef CR_11_R1dotR1G12_11< R1dotR1G12_11_11, CGShell > | CR_11_R1dotR1G12_11_sq |
| Useful typedefs.
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typedef CR_11_R1dotR1G12_11< R1dotR1G12_11_11, CGF > | CR_11_R1dotR1G12_11_int |
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typedef CR_11_R1dotR2G12_11< GenIntegralSet_11_11, CGShell > | CR_11_R1dotR2G12_11_sq |
| Useful typedefs.
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typedef CR_11_R1dotR2G12_11< GenIntegralSet_11_11, CGF > | CR_11_R1dotR2G12_11_int |
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typedef CR_11_R2dotR2G12_11< R2dotR2G12_11_11, CGShell > | CR_11_R2dotR2G12_11_sq |
| Useful typedefs.
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typedef CR_11_R2dotR2G12_11< R2dotR2G12_11_11, CGF > | CR_11_R2dotR2G12_11_int |
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typedef TypeAndInstance< KeyTypes::ClassID, KeyTypes::InstanceID > | DGVertexKey |
| this composite hashing key works for DGVertex
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typedef GenIntegralSet_1_1< CGShell, OverlapOper, EmptySet > | Overlap_1_1_sh |
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typedef GenIntegralSet_1_1< CGF, OverlapOper, EmptySet > | Overlap_1_1_int |
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typedef GenIntegralSet_1_1< CGShell, KineticOper, EmptySet > | Kinetic_1_1_sh |
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typedef GenIntegralSet_1_1< CGF, KineticOper, EmptySet > | Kinetic_1_1_int |
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typedef GenIntegralSet_1_1< CGShell, ElecPotOper, mType > | ElecPot_1_1_sh |
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typedef GenIntegralSet_1_1< CGF, ElecPotOper, mType > | ElecPot_1_1_int |
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typedef GenIntegralSet_1_1< CGShell, CartesianMultipoleOper< 3u >, EmptySet > | CMultipole_1_1_sh |
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typedef GenIntegralSet_1_1< CGF, CartesianMultipoleOper< 3u >, EmptySet > | CMultipole_1_1_int |
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typedef GenIntegralSet_1_1< CGShell, SphericalMultipoleOper, EmptySet > | SMultipole_1_1_sh |
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typedef GenIntegralSet_1_1< CGF, SphericalMultipoleOper, EmptySet > | SMultipole_1_1_int |
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typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_X >, OverlapOper, EmptySet > | Overlap_1_1_sh_x |
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typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Y >, OverlapOper, EmptySet > | Overlap_1_1_sh_y |
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typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Z >, OverlapOper, EmptySet > | Overlap_1_1_sh_z |
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typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_X >, OverlapOper, EmptySet > | Overlap_1_1_int_x |
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typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Y >, OverlapOper, EmptySet > | Overlap_1_1_int_y |
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typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Z >, OverlapOper, EmptySet > | Overlap_1_1_int_z |
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typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_X >, KineticOper, EmptySet > | Kinetic_1_1_sh_x |
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typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Y >, KineticOper, EmptySet > | Kinetic_1_1_sh_y |
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typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Z >, KineticOper, EmptySet > | Kinetic_1_1_sh_z |
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typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_X >, KineticOper, EmptySet > | Kinetic_1_1_int_x |
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typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Y >, KineticOper, EmptySet > | Kinetic_1_1_int_y |
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typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Z >, KineticOper, EmptySet > | Kinetic_1_1_int_z |
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typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_X >, CartesianMultipoleOper< 1u >, EmptySet > | CMultipole_1_1_sh_x |
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typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Y >, CartesianMultipoleOper< 1u >, EmptySet > | CMultipole_1_1_sh_y |
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typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Z >, CartesianMultipoleOper< 1u >, EmptySet > | CMultipole_1_1_sh_z |
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typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_X >, CartesianMultipoleOper< 1u >, EmptySet > | CMultipole_1_1_int_x |
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typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Y >, CartesianMultipoleOper< 1u >, EmptySet > | CMultipole_1_1_int_y |
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typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Z >, CartesianMultipoleOper< 1u >, EmptySet > | CMultipole_1_1_int_z |
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typedef GenIntegralSet_11_11< CGShell, TwoPRep, mType > | TwoPRep_11_11_sq |
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typedef GenIntegralSet_11_11< CGF, TwoPRep, mType > | TwoPRep_11_11_int |
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typedef GenIntegralSet_11_11< CGShell, R12kG12, mType > | R12kG12_11_11_sq |
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typedef GenIntegralSet_11_11< CGF, R12kG12, mType > | R12kG12_11_11_int |
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typedef GenIntegralSet_11_11< CGShell, R12kR12lG12, EmptySet > | R12kR12lG12_11_11_sq |
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typedef GenIntegralSet_11_11< CGF, R12kR12lG12, EmptySet > | R12kR12lG12_11_11_int |
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typedef GenIntegralSet_11_11< CGShell, TiG12, mType > | TiG12_11_11_sq |
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typedef GenIntegralSet_11_11< CGF, TiG12, mType > | TiG12_11_11_int |
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typedef GenIntegralSet_11_11< CGShell, G12TiG12, mType > | G12TiG12_11_11_sq |
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typedef GenIntegralSet_11_11< CGF, G12TiG12, mType > | G12TiG12_11_11_int |
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typedef GenIntegralSet_11_11< CGShell, DivG12prime_xTx, mType > | DivG12prime_xTx_11_11_sq |
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typedef GenIntegralSet_11_11< CGF, DivG12prime_xTx, mType > | DivG12prime_xTx_11_11_int |
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typedef GenIntegralSet< GenMultSymm2BodyOper, IncableBFSet, DefaultTwoPBraket< CGShell >::Result, DefaultTwoPBraket< CGShell >::Result, EmptySet > | DummySymmIntegral_11_11_sq |
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typedef GenIntegralSet< GenMultSymm2BodyOper, IncableBFSet, DefaultTwoPBraket< CGF >::Result, DefaultTwoPBraket< CGF >::Result, EmptySet > | DummySymmIntegral_11_11_int |
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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.
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typedef HRR< TwoPRep_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_11_TwoPRep_11_sh |
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typedef HRR< TwoPRep_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 > | HRR_cd_11_TwoPRep_11_sh |
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typedef HRR< TwoPRep_11_11_sq, CGShell, 0, InKet, 0, InBra, 0 > | HRR_ba_11_TwoPRep_11_sh |
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typedef HRR< TwoPRep_11_11_sq, CGShell, 1, InKet, 0, InBra, 0 > | HRR_dc_11_TwoPRep_11_sh |
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typedef HRR< R12kG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_11_R12kG12_11_sh |
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typedef HRR< R12kG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 > | HRR_cd_11_R12kG12_11_sh |
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typedef HRR< R12kG12_11_11_sq, CGShell, 0, InKet, 0, InBra, 0 > | HRR_ba_11_R12kG12_11_sh |
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typedef HRR< R12kG12_11_11_sq, CGShell, 1, InKet, 0, InBra, 0 > | HRR_dc_11_R12kG12_11_sh |
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typedef HRR< R12kR12lG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_11_R12kR12lG12_11_sh |
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typedef HRR< R12kR12lG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 > | HRR_cd_11_R12kR12lG12_11_sh |
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typedef HRR< TiG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_11_TiG12_11_sh |
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typedef HRR< TiG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 > | HRR_cd_11_TiG12_11_sh |
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typedef HRR< G12TiG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_11_G12TiG12_11_sh |
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typedef HRR< G12TiG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 > | HRR_cd_11_G12TiG12_11_sh |
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typedef HRR< DivG12prime_xTx_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_11_DivG12prime_xTx_sh |
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typedef HRR< DivG12prime_xTx_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 > | HRR_cd_11_DivG12prime_xTx_sh |
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typedef HRR< TwoPRep_11_11_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_11_TwoPRep_11_int |
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typedef HRR< TwoPRep_11_11_int, CGF, 1, InBra, 0, InKet, 0 > | HRR_cd_11_TwoPRep_11_int |
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typedef HRR< TwoPRep_11_11_int, CGF, 0, InKet, 0, InBra, 0 > | HRR_ba_11_TwoPRep_11_int |
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typedef HRR< TwoPRep_11_11_int, CGF, 1, InKet, 0, InBra, 0 > | HRR_dc_11_TwoPRep_11_int |
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typedef HRR< R12kG12_11_11_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_11_R12kG12_11_int |
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typedef HRR< R12kG12_11_11_int, CGF, 1, InBra, 0, InKet, 0 > | HRR_cd_11_R12kG12_11_int |
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typedef HRR< R12kG12_11_11_int, CGF, 0, InKet, 0, InBra, 0 > | HRR_ba_11_R12kG12_11_int |
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typedef HRR< R12kG12_11_11_int, CGF, 1, InKet, 0, InBra, 0 > | HRR_dc_11_R12kG12_11_int |
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typedef HRR< R12kR12lG12_11_11_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_11_R12kR12lG12_11_int |
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typedef HRR< R12kR12lG12_11_11_int, CGF, 1, InBra, 0, InKet, 0 > | HRR_cd_11_R12kR12lG12_11_int |
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typedef HRR< TiG12_11_11_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_11_TiG12_11_int |
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typedef HRR< TiG12_11_11_int, CGF, 1, InBra, 0, InKet, 0 > | HRR_cd_11_TiG12_11_int |
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typedef HRR< G12TiG12_11_11_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_11_G12TiG12_11_int |
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typedef HRR< G12TiG12_11_11_int, CGF, 1, InBra, 0, InKet, 0 > | HRR_cd_11_G12TiG12_11_int |
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typedef HRR< DivG12prime_xTx_11_11_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_11_DivG12prime_xTx_int |
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typedef HRR< DivG12prime_xTx_11_11_int, CGF, 1, InBra, 0, InKet, 0 > | HRR_cd_11_DivG12prime_xTx_int |
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typedef HRR< DummySymmIntegral_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_11_Dummy_11_sh |
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typedef HRR< DummySymmIntegral_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 > | HRR_cd_11_Dummy_11_sh |
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typedef HRR< DummySymmIntegral_11_11_sq, CGShell, 0, InKet, 0, InBra, 0 > | HRR_ba_11_Dummy_11_sh |
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typedef HRR< DummySymmIntegral_11_11_sq, CGShell, 1, InKet, 0, InBra, 0 > | HRR_dc_11_Dummy_11_sh |
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typedef HRR< DummySymmIntegral_11_11_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_11_Dummy_11_int |
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typedef HRR< DummySymmIntegral_11_11_int, CGF, 1, InBra, 0, InKet, 0 > | HRR_cd_11_Dummy_11_int |
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typedef HRR< DummySymmIntegral_11_11_int, CGF, 0, InKet, 0, InBra, 0 > | HRR_ba_11_Dummy_11_int |
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typedef HRR< DummySymmIntegral_11_11_int, CGF, 1, InKet, 0, InBra, 0 > | HRR_dc_11_Dummy_11_int |
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typedef HRR< Overlap_1_1_sh, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_1_Overlap_1_sh |
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typedef HRR< Overlap_1_1_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_1_Overlap_1_int |
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typedef HRR< Overlap_1_1_sh, CGShell, 0, InKet, 0, InBra, 0 > | HRR_ba_1_Overlap_1_sh |
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typedef HRR< Overlap_1_1_int, CGF, 0, InKet, 0, InBra, 0 > | HRR_ba_1_Overlap_1_int |
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typedef HRR< ElecPot_1_1_sh, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_1_ElecPot_1_sh |
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typedef HRR< ElecPot_1_1_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_1_ElecPot_1_int |
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typedef HRR< ElecPot_1_1_sh, CGShell, 0, InKet, 0, InBra, 0 > | HRR_ba_1_ElecPot_1_sh |
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typedef HRR< ElecPot_1_1_int, CGF, 0, InKet, 0, InBra, 0 > | HRR_ba_1_ElecPot_1_int |
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typedef VRR_1_Overlap_1< CGShell, InBra > | VRR_a_1_Overlap_1_sh |
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typedef VRR_1_Overlap_1< CGF, InBra > | VRR_a_1_Overlap_1_int |
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typedef VRR_1_Overlap_1< CGShell, InKet > | VRR_b_1_Overlap_1_sh |
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typedef VRR_1_Overlap_1< CGF, InKet > | VRR_b_1_Overlap_1_int |
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typedef VRR_1_Overlap_1_1d< CartesianAxis_X, InBra > | VRR_a_1_Overlap_1_int_x |
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typedef VRR_1_Overlap_1_1d< CartesianAxis_Y, InBra > | VRR_a_1_Overlap_1_int_y |
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typedef VRR_1_Overlap_1_1d< CartesianAxis_Z, InBra > | VRR_a_1_Overlap_1_int_z |
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typedef VRR_1_Overlap_1_1d< CartesianAxis_X, InKet > | VRR_b_1_Overlap_1_int_x |
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typedef VRR_1_Overlap_1_1d< CartesianAxis_Y, InKet > | VRR_b_1_Overlap_1_int_y |
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typedef VRR_1_Overlap_1_1d< CartesianAxis_Z, InKet > | VRR_b_1_Overlap_1_int_z |
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typedef VRR_1_Kinetic_1< CGShell, InBra > | VRR_a_1_Kinetic_1_sh |
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typedef VRR_1_Kinetic_1< CGF, InBra > | VRR_a_1_Kinetic_1_int |
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typedef VRR_1_Kinetic_1< CGShell, InKet > | VRR_b_1_Kinetic_1_sh |
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typedef VRR_1_Kinetic_1< CGF, InKet > | VRR_b_1_Kinetic_1_int |
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typedef VRR_1_ElecPot_1< CGShell, InBra > | VRR_a_1_ElecPot_1_sh |
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typedef VRR_1_ElecPot_1< CGF, InBra > | VRR_a_1_ElecPot_1_int |
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typedef VRR_1_ElecPot_1< CGShell, InKet > | VRR_b_1_ElecPot_1_sh |
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typedef VRR_1_ElecPot_1< CGF, InKet > | VRR_b_1_ElecPot_1_int |
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typedef HRR< SMultipole_1_1_sh, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_1_SMultipole_1_sh |
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typedef HRR< SMultipole_1_1_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_1_SMultipole_1_int |
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typedef HRR< SMultipole_1_1_sh, CGShell, 0, InKet, 0, InBra, 0 > | HRR_ba_1_SMultipole_1_sh |
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typedef HRR< SMultipole_1_1_int, CGF, 0, InKet, 0, InBra, 0 > | HRR_ba_1_SMultipole_1_int |
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typedef VRR_1_SMultipole_1< CGShell, InBra > | VRR_a_1_SMultipole_1_sh |
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typedef VRR_1_SMultipole_1< CGF, InBra > | VRR_a_1_SMultipole_1_int |
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typedef VRR_1_SMultipole_1< CGShell, InKet > | VRR_b_1_SMultipole_1_sh |
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typedef VRR_1_SMultipole_1< CGF, InKet > | VRR_b_1_SMultipole_1_int |
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typedef VRR_11_TwoPRep_11< CGShell, 0, InBra > | VRR_a_11_TwoPRep_11_sh |
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typedef VRR_11_TwoPRep_11< CGShell, 1, InBra > | VRR_c_11_TwoPRep_11_sh |
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typedef VRR_11_TwoPRep_11< CGF, 0, InBra > | VRR_a_11_TwoPRep_11_int |
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typedef VRR_11_TwoPRep_11< CGF, 1, InBra > | VRR_c_11_TwoPRep_11_int |
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typedef VRR_11_TwoPRep_11< CGShell, 0, InKet > | VRR_b_11_TwoPRep_11_sh |
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typedef VRR_11_TwoPRep_11< CGShell, 1, InKet > | VRR_d_11_TwoPRep_11_sh |
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typedef VRR_11_TwoPRep_11< CGF, 0, InKet > | VRR_b_11_TwoPRep_11_int |
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typedef VRR_11_TwoPRep_11< CGF, 1, InKet > | VRR_d_11_TwoPRep_11_int |
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typedef VRR_11_R12kG12_11< CGShell, 0, InBra > | VRR_a_11_R12kG12_11_sh |
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typedef VRR_11_R12kG12_11< CGShell, 1, InBra > | VRR_c_11_R12kG12_11_sh |
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typedef VRR_11_R12kG12_11< CGF, 0, InBra > | VRR_a_11_R12kG12_11_int |
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typedef VRR_11_R12kG12_11< CGF, 1, InBra > | VRR_c_11_R12kG12_11_int |
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typedef VRR_11_R12kG12_11< CGShell, 0, InKet > | VRR_b_11_R12kG12_11_sh |
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typedef VRR_11_R12kG12_11< CGShell, 1, InKet > | VRR_d_11_R12kG12_11_sh |
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typedef VRR_11_R12kG12_11< CGF, 0, InKet > | VRR_b_11_R12kG12_11_int |
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typedef VRR_11_R12kG12_11< CGF, 1, InKet > | VRR_d_11_R12kG12_11_int |
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typedef CR_11_R12kR12lG12_11< CGShell > | CR_11_R12kR12lG12_11_sh |
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typedef CR_11_R12kR12lG12_11< CGF > | CR_11_R12kR12lG12_11_int |
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typedef CR_11_TiG12_11< CGShell > | CR_11_TiG12_11_sh |
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typedef CR_11_TiG12_11< CGF > | CR_11_TiG12_11_int |
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typedef CR_11_G12TiG12_11< CGShell > | CR_11_G12TiG12_11_sh |
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typedef CR_11_G12TiG12_11< CGF > | CR_11_G12TiG12_11_int |
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typedef CR_11_DivG12prime_xTx_11< CGShell > | CR_11_DivG12prime_xTx_11_sh |
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typedef CR_11_DivG12prime_xTx_11< CGF > | CR_11_DivG12prime_xTx_11_int |
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typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGShell, 0, InBra > | ITR_a_11_TwoPRep_11_sh |
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typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGF, 0, InBra > | ITR_a_11_TwoPRep_11_int |
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typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGShell, 0, InKet > | ITR_b_11_TwoPRep_11_sh |
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typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGF, 0, InKet > | ITR_b_11_TwoPRep_11_int |
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typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGShell, 1, InBra > | ITR_c_11_TwoPRep_11_sh |
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typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGF, 1, InBra > | ITR_c_11_TwoPRep_11_int |
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typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGShell, 1, InKet > | ITR_d_11_TwoPRep_11_sh |
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typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGF, 1, InKet > | ITR_d_11_TwoPRep_11_int |
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typedef CR_DerivGauss< TwoPRep_11_11_sq, 0, InBra, trinvskip2_part, trinvskip2_where > | Deriv_a_11_TwoPRep_11_sh |
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typedef CR_DerivGauss< TwoPRep_11_11_sq, 0, InKet, trinvskip2_part, trinvskip2_where > | Deriv_b_11_TwoPRep_11_sh |
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typedef CR_DerivGauss< TwoPRep_11_11_sq, 1, InBra, trinvskip2_part, trinvskip2_where > | Deriv_c_11_TwoPRep_11_sh |
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typedef CR_DerivGauss< TwoPRep_11_11_sq, 1, InKet, trinvskip2_part, trinvskip2_where > | Deriv_d_11_TwoPRep_11_sh |
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typedef CR_DerivGauss< TwoPRep_11_11_int, 0, InBra, trinvskip2_part, trinvskip2_where > | Deriv_a_11_TwoPRep_11_int |
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typedef CR_DerivGauss< TwoPRep_11_11_int, 0, InKet, trinvskip2_part, trinvskip2_where > | Deriv_b_11_TwoPRep_11_int |
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typedef CR_DerivGauss< TwoPRep_11_11_int, 1, InBra, trinvskip2_part, trinvskip2_where > | Deriv_c_11_TwoPRep_11_int |
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typedef CR_DerivGauss< TwoPRep_11_11_int, 1, InKet, trinvskip2_part, trinvskip2_where > | Deriv_d_11_TwoPRep_11_int |
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typedef MemoryManager::MemBlock | MemBlock |
| Very useful nonmember functions to operate on MemBlocks and their containers.
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typedef std::list< MemoryManager::MemBlock > | MemBlockSet |
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typedef OperatorProperties< 1, false, PermutationalSymmetry::nonsymm > | Nonmultiplicative1Body_Props |
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typedef OperatorProperties< 1, true, PermutationalSymmetry::nonsymm > | Multiplicative1Body_Props |
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typedef OperatorProperties< 1, true, PermutationalSymmetry::nonsymm, true > | MultiplicativeODep1Body_Props |
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typedef OperatorProperties< 2, true, PermutationalSymmetry::symm > | MultiplicativeSymm2Body_Props |
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typedef OperatorProperties< 2, true, PermutationalSymmetry::nonsymm > | MultiplicativeNonsymm2Body_Props |
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typedef OperatorProperties< 2, false, PermutationalSymmetry::symm > | NonmultiplicativeSymm2Body_Props |
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typedef OperatorProperties< 2, false, PermutationalSymmetry::nonsymm > | NonmultiplicativeNonsymm2Body_Props |
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typedef GenOper< GenMultSymmOper_Descr< 2 > > | GenMultSymm2BodyOper |
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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
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using | SphericalMultipoleOper = GenOper< SphericalMultipole_Descr > |
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typedef GenOper< TwoPRep_Descr > | TwoPRep |
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typedef GenOper< GTG_1d_Descr > | GTG_1d |
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typedef GenOper< R12_k_G12_Descr > | R12kG12 |
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typedef GenOper< R12k_R12l_G12_Descr > | R12kR12lG12 |
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typedef GenOper< Ti_G12_Descr > | TiG12 |
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typedef DefaultQuantumNumbers< int, 0 >::Result | EmptySet |
| EmptySet is the type that describes null set of auxiliary indices.
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typedef DefaultQuantumNumbers< unsigned int, 1 >::Result | mType |
| mType is the type that describes the auxiliary index of standard 2-body repulsion integrals
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typedef R1dotR1G12_11_11< CGShell > | R1dotR1G12_11_11_sq |
| the following typedefs are useful More...
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typedef R1dotR1G12_11_11< CGF > | R1dotR1G12_11_11_int |
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typedef GenIntegralSet_11_11< CGShell, R2dotR2_G12, EmptySet > | R2dotR2G12_11_11_sq |
| the following typedefs are useful
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typedef GenIntegralSet_11_11< CGF, R2dotR2_G12, EmptySet > | R2dotR2G12_11_11_int |
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typedef GenIntegralSet_11_11< CGShell, R1dotR2_G12, EmptySet > | R1dotR2G12_11_11_sq |
| the following typedefs are useful
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typedef GenIntegralSet_11_11< CGF, R1dotR2_G12, EmptySet > | R1dotR2G12_11_11_int |
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typedef RRStackBase< RecurrenceRelation > | RRStack |
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typedef VectorN< int, 3 > | IntVec3 |
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template<unsigned int NCenters> |
using | CartesianDerivIterator = FixedOrderedIntegerPartitionIterator< std::array< unsigned int, NCenters *3 > > |
| Iterates over unique derivative indices.
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using | value_type = LIBINT2_REALTYPE |
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using | scalar_type = libint2::vector_traits< value_type >::scalar_type |
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template<typename T > |
using | svector = boost::container::small_vector< T, LIBINT2_SVECTOR_OPTIMIZED_RANK > |
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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) |
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template<class C , class Tl , class Tr > |
LinearCombination< C, algebra::Wedge< Tl, Tr > >::data_t * | operator^ (const Tl &L, const LinearCombination< C, Tr > &R) |
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template<typename F > |
F | unit (unsigned int X) |
| BF with unit quantum along X. F must behave like IncableBFSet.
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bool | exists (const IncableBFSet &A) |
| Return true if A is valid.
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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.
|
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CGShell | operator+ (const CGShell &A, const CGShell &B) |
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CGShell | operator- (const CGShell &A, const CGShell &B) |
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CGF | operator+ (const CGF &A, const CGF &B) |
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CGF | operator- (const CGF &A, const CGF &B) |
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SHGShell | operator+ (const SHGShell &A, const SHGShell &B) |
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SHGShell | operator- (const SHGShell &A, const SHGShell &B) |
|
SHGF | operator+ (const SHGF &A, const SHGF &B) |
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SHGF | operator- (const SHGF &A, const SHGF &B) |
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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) |
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void | generate_rr_code (std::ostream &os, const SafePtr< CompilationParameters > &cparams, std::deque< std::string > &decl_filenames, std::deque< std::string > &def_filenames) |
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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
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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...
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|
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.
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|
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.
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|
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_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 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
|
|
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()
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|
template any | Engine::enforce_params_type< Engine::empty_pod > (Operator oper, const Engine::empty_pod ¶ms, 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) |
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template<typename To > |
To | sstream_convert (const To &from) |
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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...
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|
template<typename X , typename Y , typename Z > |
auto | fma_plus (X x, Y y, Z z) -> decltype(x *y+z) |
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template<typename X , typename Y , typename Z > |
auto | fma_minus (X x, Y y, Z z) -> decltype(x *y-z) |
|