LIBINT
2.1.0-stable
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Defaults definitions for various parameters assumed by Libint. More...
Namespaces | |
braket | |
these objects help to construct BraketPairs | |
EntityTypes | |
EntityTypes enumerates the types of objects Entity can represent. | |
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... | |
struct | any |
emulates boost::any More... | |
class | ArrayBraket |
ArrayBraket is a lightweight implementation of Braket concept. More... | |
struct | Atom |
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... | |
struct | CartesianMultipole_Descr |
cartesian multipole operator: ![]() | |
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_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 derivative 2-e ERI. 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... | |
struct | delta_gm_eval |
struct | DerivIndexIterator |
Iterates over unique derivative indices. 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... | |
class | FmEval_Chebyshev3 |
Computes the Boys function, $ F_m (T) = ^1 u^{2m} (-T u^2) \, { d}u $, using 3-rd order Chebyshev interpolation. More... | |
class | FmEval_Chebyshev7 |
Computes the Boys function, $ F_m (T) = ^1 u^{2m} (-T u^2) \, { d}u $, using 7-th order Chebyshev interpolation. More... | |
struct | FmEval_Reference |
Computes the Boys function, ![]() | |
struct | FmEval_Reference2 |
Computes the Boys function, $ F_m (T) = ^1 u^{2m} (-T u^2) \, { d}u $, using multi-algorithm approach (upward precision for T>=30, and asymptotic summation for T<30). More... | |
class | FmEval_Taylor |
Computes the Boys function, $ F_m (T) = ^1 u^{2m} (-T u^2) \, { 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... | |
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 | OneBodyEngine |
OneBodyEngine computes integrals of operators (or operator sets) given by OneBodyOperator::operator_type. More... | |
class | Oper |
Oper is OperSet characterized by properties Props. More... | |
class | OperatorProperties |
OperatorProperties describes various properties of an operator or operator set np – number of particles multi – true if multiplicative psymmetry – symmetry with respect to permutation of bra and ket. 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(- * r_{12}), where k is an integer and 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 | 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 | Tensor |
class | TesterCmdLine |
Command-line parser for the standard build tester – N is the number of centers, i.e. 4 for 4-center ERI. More... | |
class | Ti_G12_Descr |
Ti_G12 is a two-body operator of form [T_i, G12], where i is particle index (0 or 1) and G12 is a Gaussian Geminal. More... | |
class | TiG12_11_11 |
class | Timers |
Timers aggregates N C++11 "timers"; used to high-resolution profile stages of integral computation. More... | |
struct | TrivialBFSet |
TrivialBFSet<T> defines static member result, which is true if T is a basis function set consisting of 1 function. More... | |
struct | TrivialBFSet< CGF > |
struct | TrivialBFSet< CGF1d< Axis > > |
struct | TrivialBFSet< CGShell > |
struct | TrivialBFSet< CGShell1d< Axis > > |
struct | TrivialBFSet< SHGF > |
struct | TrivialBFSet< SHGShell > |
class | TwoBodyEngine |
TwoBodyEngine computes (ab|O|cd) (i.e. More... | |
struct | TwoBodyEngineTraits |
struct | TwoBodyEngineTraits< cGTG > |
struct | TwoBodyEngineTraits< cGTG_times_Coulomb > |
struct | TwoBodyEngineTraits< Coulomb > |
struct | TwoBodyEngineTraits< DelcGTG_square > |
struct | TwoBodyEngineTraits< Delta > |
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 | VectorBraket |
VectorBraket is a std::vector-based type that can be used as a BraSetType or a KetSetType parameter to construct an instance of GenIntegralSet. More... | |
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... | |
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... | |
struct | YukawaGmEval |
core integral for Yukawa and exponential interactions More... | |
class | ZeroNewVerticesTactic |
ZeroNewVerticesTactic chooses first RR which adds no new vertices on DirectedGraph dg. More... | |
Typedefs | |
typedef CR_11_R1dotR1G12_11< R1dotR1G12_11_11, CGShell > | CR_11_R1dotR1G12_11_sq |
Useful typedefs. | |
typedef CR_11_R1dotR1G12_11< R1dotR1G12_11_11, CGF > | CR_11_R1dotR1G12_11_int |
typedef CR_11_R1dotR2G12_11< GenIntegralSet_11_11, CGShell > | CR_11_R1dotR2G12_11_sq |
Useful typedefs. | |
typedef CR_11_R1dotR2G12_11< GenIntegralSet_11_11, CGF > | CR_11_R1dotR2G12_11_int |
typedef CR_11_R2dotR2G12_11< R2dotR2G12_11_11, CGShell > | CR_11_R2dotR2G12_11_sq |
Useful typedefs. | |
typedef CR_11_R2dotR2G12_11< R2dotR2G12_11_11, CGF > | CR_11_R2dotR2G12_11_int |
typedef TypeAndInstance< KeyTypes::ClassID, KeyTypes::InstanceID > | DGVertexKey |
this composite hashing key works for DGVertex | |
typedef GenIntegralSet_1_1< CGShell, OverlapOper, EmptySet > | Overlap_1_1_sh |
typedef GenIntegralSet_1_1< CGF, OverlapOper, EmptySet > | Overlap_1_1_int |
typedef GenIntegralSet_1_1< CGShell, KineticOper, EmptySet > | Kinetic_1_1_sh |
typedef GenIntegralSet_1_1< CGF, KineticOper, EmptySet > | Kinetic_1_1_int |
typedef GenIntegralSet_1_1< CGShell, ElecPotOper, mType > | ElecPot_1_1_sh |
typedef GenIntegralSet_1_1< CGF, ElecPotOper, mType > | ElecPot_1_1_int |
typedef GenIntegralSet_1_1< CGShell, CartesianMultipoleOper< 3u >, EmptySet > | CMultipole_1_1_sh |
typedef GenIntegralSet_1_1< CGF, CartesianMultipoleOper< 3u >, EmptySet > | CMultipole_1_1_int |
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_X >, OverlapOper, EmptySet > | Overlap_1_1_sh_x |
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Y >, OverlapOper, EmptySet > | Overlap_1_1_sh_y |
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Z >, OverlapOper, EmptySet > | Overlap_1_1_sh_z |
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_X >, OverlapOper, EmptySet > | Overlap_1_1_int_x |
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Y >, OverlapOper, EmptySet > | Overlap_1_1_int_y |
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Z >, OverlapOper, EmptySet > | Overlap_1_1_int_z |
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_X >, KineticOper, EmptySet > | Kinetic_1_1_sh_x |
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Y >, KineticOper, EmptySet > | Kinetic_1_1_sh_y |
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Z >, KineticOper, EmptySet > | Kinetic_1_1_sh_z |
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_X >, KineticOper, EmptySet > | Kinetic_1_1_int_x |
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Y >, KineticOper, EmptySet > | Kinetic_1_1_int_y |
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Z >, KineticOper, EmptySet > | Kinetic_1_1_int_z |
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_X >, CartesianMultipoleOper< 1u >, EmptySet > | CMultipole_1_1_sh_x |
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Y >, CartesianMultipoleOper< 1u >, EmptySet > | CMultipole_1_1_sh_y |
typedef GenIntegralSet_1_1< CGShell1d< CartesianAxis_Z >, CartesianMultipoleOper< 1u >, EmptySet > | CMultipole_1_1_sh_z |
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_X >, CartesianMultipoleOper< 1u >, EmptySet > | CMultipole_1_1_int_x |
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Y >, CartesianMultipoleOper< 1u >, EmptySet > | CMultipole_1_1_int_y |
typedef GenIntegralSet_1_1< CGF1d< CartesianAxis_Z >, CartesianMultipoleOper< 1u >, EmptySet > | CMultipole_1_1_int_z |
typedef GenIntegralSet_11_11< CGShell, TwoPRep, mType > | TwoPRep_11_11_sq |
typedef GenIntegralSet_11_11< CGF, TwoPRep, mType > | TwoPRep_11_11_int |
typedef GenIntegralSet_11_11< CGShell, R12kG12, mType > | R12kG12_11_11_sq |
typedef GenIntegralSet_11_11< CGF, R12kG12, mType > | R12kG12_11_11_int |
typedef GenIntegralSet_11_11< CGShell, R12kR12lG12, EmptySet > | R12kR12lG12_11_11_sq |
typedef GenIntegralSet_11_11< CGF, R12kR12lG12, EmptySet > | R12kR12lG12_11_11_int |
typedef GenIntegralSet_11_11< CGShell, TiG12, mType > | TiG12_11_11_sq |
typedef GenIntegralSet_11_11< CGF, TiG12, mType > | TiG12_11_11_int |
typedef GenIntegralSet_11_11< CGShell, G12TiG12, mType > | G12TiG12_11_11_sq |
typedef GenIntegralSet_11_11< CGF, G12TiG12, mType > | G12TiG12_11_11_int |
typedef GenIntegralSet_11_11< CGShell, DivG12prime_xTx, mType > | DivG12prime_xTx_11_11_sq |
typedef GenIntegralSet_11_11< CGF, DivG12prime_xTx, mType > | DivG12prime_xTx_11_11_int |
typedef GenIntegralSet< GenMultSymm2BodyOper, IncableBFSet, DefaultTwoPBraket< CGShell >::Result, DefaultTwoPBraket< CGShell >::Result, EmptySet > | DummySymmIntegral_11_11_sq |
typedef GenIntegralSet< GenMultSymm2BodyOper, IncableBFSet, DefaultTwoPBraket< CGF >::Result, DefaultTwoPBraket< CGF >::Result, EmptySet > | DummySymmIntegral_11_11_int |
typedef boost::mpl::list<#if LIBINT_SUPPORT_ONEBODYINTS Overlap_1_1_sh, Overlap_1_1_int, Overlap_1_1_sh_x, Overlap_1_1_int_x, Overlap_1_1_sh_y, Overlap_1_1_int_y, Overlap_1_1_sh_z, Overlap_1_1_int_z, Kinetic_1_1_sh, Kinetic_1_1_int, Kinetic_1_1_sh_x, Kinetic_1_1_int_x, Kinetic_1_1_sh_y, Kinetic_1_1_int_y, Kinetic_1_1_sh_z, Kinetic_1_1_int_z, ElecPot_1_1_sh, ElecPot_1_1_int, CMultipole_1_1_sh, CMultipole_1_1_int, CMultipole_1_1_sh_x, CMultipole_1_1_sh_y, CMultipole_1_1_sh_z, CMultipole_1_1_int_x, CMultipole_1_1_int_y, CMultipole_1_1_int_z,#endif TwoPRep_11_11_sq, TwoPRep_11_11_int, R12kG12_11_11_sq, R12kG12_11_11_int, R12kR12lG12_11_11_sq, R12kR12lG12_11_11_int, TiG12_11_11_sq, TiG12_11_11_int, G12TiG12_11_11_sq, G12TiG12_11_11_int, DivG12prime_xTx_11_11_sq, DivG12prime_xTx_11_11_int, DummySymmIntegral_11_11_sq, DummySymmIntegral_11_11_int > | MasterIntegralTypeList |
All known types go into this typelist Every type must have a corresponding instantiation of MasterStrategy in strategy.cc. | |
typedef HRR< TwoPRep_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_11_TwoPRep_11_sh |
typedef HRR< TwoPRep_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 > | HRR_cd_11_TwoPRep_11_sh |
typedef HRR< TwoPRep_11_11_sq, CGShell, 0, InKet, 0, InBra, 0 > | HRR_ba_11_TwoPRep_11_sh |
typedef HRR< TwoPRep_11_11_sq, CGShell, 1, InKet, 0, InBra, 0 > | HRR_dc_11_TwoPRep_11_sh |
typedef HRR< R12kG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_11_R12kG12_11_sh |
typedef HRR< R12kG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 > | HRR_cd_11_R12kG12_11_sh |
typedef HRR< R12kG12_11_11_sq, CGShell, 0, InKet, 0, InBra, 0 > | HRR_ba_11_R12kG12_11_sh |
typedef HRR< R12kG12_11_11_sq, CGShell, 1, InKet, 0, InBra, 0 > | HRR_dc_11_R12kG12_11_sh |
typedef HRR< R12kR12lG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_11_R12kR12lG12_11_sh |
typedef HRR< R12kR12lG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 > | HRR_cd_11_R12kR12lG12_11_sh |
typedef HRR< TiG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_11_TiG12_11_sh |
typedef HRR< TiG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 > | HRR_cd_11_TiG12_11_sh |
typedef HRR< G12TiG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_11_G12TiG12_11_sh |
typedef HRR< G12TiG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 > | HRR_cd_11_G12TiG12_11_sh |
typedef HRR< DivG12prime_xTx_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_11_DivG12prime_xTx_sh |
typedef HRR< DivG12prime_xTx_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 > | HRR_cd_11_DivG12prime_xTx_sh |
typedef HRR< TwoPRep_11_11_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_11_TwoPRep_11_int |
typedef HRR< TwoPRep_11_11_int, CGF, 1, InBra, 0, InKet, 0 > | HRR_cd_11_TwoPRep_11_int |
typedef HRR< TwoPRep_11_11_int, CGF, 0, InKet, 0, InBra, 0 > | HRR_ba_11_TwoPRep_11_int |
typedef HRR< TwoPRep_11_11_int, CGF, 1, InKet, 0, InBra, 0 > | HRR_dc_11_TwoPRep_11_int |
typedef HRR< R12kG12_11_11_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_11_R12kG12_11_int |
typedef HRR< R12kG12_11_11_int, CGF, 1, InBra, 0, InKet, 0 > | HRR_cd_11_R12kG12_11_int |
typedef HRR< R12kG12_11_11_int, CGF, 0, InKet, 0, InBra, 0 > | HRR_ba_11_R12kG12_11_int |
typedef HRR< R12kG12_11_11_int, CGF, 1, InKet, 0, InBra, 0 > | HRR_dc_11_R12kG12_11_int |
typedef HRR< R12kR12lG12_11_11_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_11_R12kR12lG12_11_int |
typedef HRR< R12kR12lG12_11_11_int, CGF, 1, InBra, 0, InKet, 0 > | HRR_cd_11_R12kR12lG12_11_int |
typedef HRR< TiG12_11_11_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_11_TiG12_11_int |
typedef HRR< TiG12_11_11_int, CGF, 1, InBra, 0, InKet, 0 > | HRR_cd_11_TiG12_11_int |
typedef HRR< G12TiG12_11_11_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_11_G12TiG12_11_int |
typedef HRR< G12TiG12_11_11_int, CGF, 1, InBra, 0, InKet, 0 > | HRR_cd_11_G12TiG12_11_int |
typedef HRR< DivG12prime_xTx_11_11_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_11_DivG12prime_xTx_int |
typedef HRR< DivG12prime_xTx_11_11_int, CGF, 1, InBra, 0, InKet, 0 > | HRR_cd_11_DivG12prime_xTx_int |
typedef HRR< DummySymmIntegral_11_11_sq, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_11_Dummy_11_sh |
typedef HRR< DummySymmIntegral_11_11_sq, CGShell, 1, InBra, 0, InKet, 0 > | HRR_cd_11_Dummy_11_sh |
typedef HRR< DummySymmIntegral_11_11_sq, CGShell, 0, InKet, 0, InBra, 0 > | HRR_ba_11_Dummy_11_sh |
typedef HRR< DummySymmIntegral_11_11_sq, CGShell, 1, InKet, 0, InBra, 0 > | HRR_dc_11_Dummy_11_sh |
typedef HRR< DummySymmIntegral_11_11_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_11_Dummy_11_int |
typedef HRR< DummySymmIntegral_11_11_int, CGF, 1, InBra, 0, InKet, 0 > | HRR_cd_11_Dummy_11_int |
typedef HRR< DummySymmIntegral_11_11_int, CGF, 0, InKet, 0, InBra, 0 > | HRR_ba_11_Dummy_11_int |
typedef HRR< DummySymmIntegral_11_11_int, CGF, 1, InKet, 0, InBra, 0 > | HRR_dc_11_Dummy_11_int |
typedef HRR< Overlap_1_1_sh, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_1_Overlap_1_sh |
typedef HRR< Overlap_1_1_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_1_Overlap_1_int |
typedef HRR< Overlap_1_1_sh, CGShell, 0, InKet, 0, InBra, 0 > | HRR_ba_1_Overlap_1_sh |
typedef HRR< Overlap_1_1_int, CGF, 0, InKet, 0, InBra, 0 > | HRR_ba_1_Overlap_1_int |
typedef HRR< ElecPot_1_1_sh, CGShell, 0, InBra, 0, InKet, 0 > | HRR_ab_1_ElecPot_1_sh |
typedef HRR< ElecPot_1_1_int, CGF, 0, InBra, 0, InKet, 0 > | HRR_ab_1_ElecPot_1_int |
typedef HRR< ElecPot_1_1_sh, CGShell, 0, InKet, 0, InBra, 0 > | HRR_ba_1_ElecPot_1_sh |
typedef HRR< ElecPot_1_1_int, CGF, 0, InKet, 0, InBra, 0 > | HRR_ba_1_ElecPot_1_int |
typedef VRR_1_Overlap_1< CGShell, InBra > | VRR_a_1_Overlap_1_sh |
typedef VRR_1_Overlap_1< CGF, InBra > | VRR_a_1_Overlap_1_int |
typedef VRR_1_Overlap_1< CGShell, InKet > | VRR_b_1_Overlap_1_sh |
typedef VRR_1_Overlap_1< CGF, InKet > | VRR_b_1_Overlap_1_int |
typedef VRR_1_Overlap_1_1d< CartesianAxis_X, InBra > | VRR_a_1_Overlap_1_int_x |
typedef VRR_1_Overlap_1_1d< CartesianAxis_Y, InBra > | VRR_a_1_Overlap_1_int_y |
typedef VRR_1_Overlap_1_1d< CartesianAxis_Z, InBra > | VRR_a_1_Overlap_1_int_z |
typedef VRR_1_Overlap_1_1d< CartesianAxis_X, InKet > | VRR_b_1_Overlap_1_int_x |
typedef VRR_1_Overlap_1_1d< CartesianAxis_Y, InKet > | VRR_b_1_Overlap_1_int_y |
typedef VRR_1_Overlap_1_1d< CartesianAxis_Z, InKet > | VRR_b_1_Overlap_1_int_z |
typedef VRR_1_Kinetic_1< CGShell, InBra > | VRR_a_1_Kinetic_1_sh |
typedef VRR_1_Kinetic_1< CGF, InBra > | VRR_a_1_Kinetic_1_int |
typedef VRR_1_Kinetic_1< CGShell, InKet > | VRR_b_1_Kinetic_1_sh |
typedef VRR_1_Kinetic_1< CGF, InKet > | VRR_b_1_Kinetic_1_int |
typedef VRR_1_ElecPot_1< CGShell, InBra > | VRR_a_1_ElecPot_1_sh |
typedef VRR_1_ElecPot_1< CGF, InBra > | VRR_a_1_ElecPot_1_int |
typedef VRR_1_ElecPot_1< CGShell, InKet > | VRR_b_1_ElecPot_1_sh |
typedef VRR_1_ElecPot_1< CGF, InKet > | VRR_b_1_ElecPot_1_int |
typedef VRR_11_TwoPRep_11< CGShell, 0, InBra > | VRR_a_11_TwoPRep_11_sh |
typedef VRR_11_TwoPRep_11< CGShell, 1, InBra > | VRR_c_11_TwoPRep_11_sh |
typedef VRR_11_TwoPRep_11< CGF, 0, InBra > | VRR_a_11_TwoPRep_11_int |
typedef VRR_11_TwoPRep_11< CGF, 1, InBra > | VRR_c_11_TwoPRep_11_int |
typedef VRR_11_TwoPRep_11< CGShell, 0, InKet > | VRR_b_11_TwoPRep_11_sh |
typedef VRR_11_TwoPRep_11< CGShell, 1, InKet > | VRR_d_11_TwoPRep_11_sh |
typedef VRR_11_TwoPRep_11< CGF, 0, InKet > | VRR_b_11_TwoPRep_11_int |
typedef VRR_11_TwoPRep_11< CGF, 1, InKet > | VRR_d_11_TwoPRep_11_int |
typedef VRR_11_R12kG12_11< CGShell, 0, InBra > | VRR_a_11_R12kG12_11_sh |
typedef VRR_11_R12kG12_11< CGShell, 1, InBra > | VRR_c_11_R12kG12_11_sh |
typedef VRR_11_R12kG12_11< CGF, 0, InBra > | VRR_a_11_R12kG12_11_int |
typedef VRR_11_R12kG12_11< CGF, 1, InBra > | VRR_c_11_R12kG12_11_int |
typedef VRR_11_R12kG12_11< CGShell, 0, InKet > | VRR_b_11_R12kG12_11_sh |
typedef VRR_11_R12kG12_11< CGShell, 1, InKet > | VRR_d_11_R12kG12_11_sh |
typedef VRR_11_R12kG12_11< CGF, 0, InKet > | VRR_b_11_R12kG12_11_int |
typedef VRR_11_R12kG12_11< CGF, 1, InKet > | VRR_d_11_R12kG12_11_int |
typedef CR_11_R12kR12lG12_11< CGShell > | CR_11_R12kR12lG12_11_sh |
typedef CR_11_R12kR12lG12_11< CGF > | CR_11_R12kR12lG12_11_int |
typedef CR_11_TiG12_11< CGShell > | CR_11_TiG12_11_sh |
typedef CR_11_TiG12_11< CGF > | CR_11_TiG12_11_int |
typedef CR_11_G12TiG12_11< CGShell > | CR_11_G12TiG12_11_sh |
typedef CR_11_G12TiG12_11< CGF > | CR_11_G12TiG12_11_int |
typedef CR_11_DivG12prime_xTx_11< CGShell > | CR_11_DivG12prime_xTx_11_sh |
typedef CR_11_DivG12prime_xTx_11< CGF > | CR_11_DivG12prime_xTx_11_int |
typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGShell, 0, InBra > | ITR_a_11_TwoPRep_11_sh |
typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGF, 0, InBra > | ITR_a_11_TwoPRep_11_int |
typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGShell, 0, InKet > | ITR_b_11_TwoPRep_11_sh |
typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGF, 0, InKet > | ITR_b_11_TwoPRep_11_int |
typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGShell, 1, InBra > | ITR_c_11_TwoPRep_11_sh |
typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGF, 1, InBra > | ITR_c_11_TwoPRep_11_int |
typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGShell, 1, InKet > | ITR_d_11_TwoPRep_11_sh |
typedef ITR_11_TwoPRep_11< GenIntegralSet_11_11, CGF, 1, InKet > | ITR_d_11_TwoPRep_11_int |
typedef CR_DerivGauss< TwoPRep_11_11_sq, 0, InBra > | Deriv_a_11_TwoPRep_11_sh |
typedef CR_DerivGauss< TwoPRep_11_11_sq, 0, InKet > | Deriv_b_11_TwoPRep_11_sh |
typedef CR_DerivGauss< TwoPRep_11_11_sq, 1, InBra > | Deriv_c_11_TwoPRep_11_sh |
typedef CR_DerivGauss< TwoPRep_11_11_sq, 1, InKet > | Deriv_d_11_TwoPRep_11_sh |
typedef CR_DerivGauss< TwoPRep_11_11_int, 0, InBra > | Deriv_a_11_TwoPRep_11_int |
typedef CR_DerivGauss< TwoPRep_11_11_int, 0, InKet > | Deriv_b_11_TwoPRep_11_int |
typedef CR_DerivGauss< TwoPRep_11_11_int, 1, InBra > | Deriv_c_11_TwoPRep_11_int |
typedef CR_DerivGauss< TwoPRep_11_11_int, 1, InKet > | Deriv_d_11_TwoPRep_11_int |
typedef MemoryManager::MemBlock | MemBlock |
Very useful nonmember functions to operate on MemBlocks and their containers. | |
typedef std::list< MemoryManager::MemBlock > | MemBlockSet |
typedef OperatorProperties< 1, false, PermutationalSymmetry::nonsymm > | Nonmultiplicative1Body_Props |
typedef OperatorProperties< 1, true, PermutationalSymmetry::nonsymm > | Multiplicative1Body_Props |
typedef OperatorProperties< 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 = GenOper< CartesianMultipole_Descr< NDIM >> |
typedef GenOper< TwoPRep_Descr > | TwoPRep |
typedef GenOper< GTG_1d_Descr > | GTG_1d |
typedef GenOper< R12_k_G12_Descr > | R12kG12 |
typedef GenOper< R12k_R12l_G12_Descr > | R12kR12lG12 |
typedef GenOper< Ti_G12_Descr > | TiG12 |
typedef DefaultQuantumNumbers< int, 0 >::Result | EmptySet |
EmptySet is the type that describes null set of auxiliary indices. | |
typedef DefaultQuantumNumbers< unsigned int, 1 >::Result | mType |
mType is the type that describes the auxiliary index of standard 2-body repulsion integrals | |
typedef R1dotR1G12_11_11< CGShell > | R1dotR1G12_11_11_sq |
the following typedefs are useful More... | |
typedef R1dotR1G12_11_11< CGF > | R1dotR1G12_11_11_int |
typedef GenIntegralSet_11_11< CGShell, R2dotR2_G12, EmptySet > | R2dotR2G12_11_11_sq |
the following typedefs are useful | |
typedef GenIntegralSet_11_11< CGF, R2dotR2_G12, EmptySet > | R2dotR2G12_11_11_int |
typedef GenIntegralSet_11_11< CGShell, R1dotR2_G12, EmptySet > | R1dotR2G12_11_11_sq |
the following typedefs are useful | |
typedef GenIntegralSet_11_11< CGF, R1dotR2_G12, EmptySet > | R1dotR2G12_11_11_int |
typedef RRStackBase< RecurrenceRelation > | RRStack |
typedef VectorN< int, 3 > | IntVec3 |
typedef std::vector< std::pair< double, double > > | ContractedGaussianGeminal |
contracted Gaussian geminal = ![]() ![]() ![]() | |
typedef LIBINT2_REALTYPE | realvec_t |
typedef libint2::vector_traits< LIBINT2_REALTYPE >::value_type | real_t |
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 | MultiplicativeSphericalTwoBodyKernel { Coulomb, cGTG, cGTG_times_Coulomb, DelcGTG_square, Delta } |
types of multiplicative spherically-symmetric two-body kernels known by TwoBodyEngine More... | |
Functions | |
template<class C , class Tl , class Tr > | |
LinearCombination< C, algebra::Wedge< Tl, Tr > >::data_t * | operator^ (const LinearCombination< C, Tl > &L, const LinearCombination< C, Tr > &R) |
template<class C , class Tl , class Tr > | |
LinearCombination< C, algebra::Wedge< Tl, Tr > >::data_t * | operator^ (const Tl &L, const LinearCombination< C, Tr > &R) |
template<typename F > | |
F | unit (unsigned int X) |
BF with unit quantum along X. F must behave like IncableBFSet. | |
bool | exists (const IncableBFSet &A) |
Return true if A is valid. | |
template<unsigned NDIM> | |
OriginDerivative< NDIM > | operator- (const OriginDerivative< NDIM > &A, const OriginDerivative< NDIM > &B) |
template<unsigned NDIM> | |
bool | operator== (const OriginDerivative< NDIM > &A, const OriginDerivative< NDIM > &B) |
template<unsigned NDIM> | |
bool | exists (const OriginDerivative< NDIM > &A) |
Return true if A is valid. | |
CGShell | operator+ (const CGShell &A, const CGShell &B) |
CGShell | operator- (const CGShell &A, const CGShell &B) |
CGF | operator+ (const CGF &A, const CGF &B) |
CGF | operator- (const CGF &A, const CGF &B) |
SHGShell | operator+ (const SHGShell &A, const SHGShell &B) |
SHGShell | operator- (const SHGShell &A, const SHGShell &B) |
SHGF | operator+ (const SHGF &A, const SHGF &B) |
SHGF | operator- (const SHGF &A, const SHGF &B) |
template<class BFS , BraketType BKTypeL, BraketType BKTypeR> | |
algebra::Wedge< BraketPair< BFS, BKTypeL >, BraketPair< BFS, BKTypeR > > | operator^ (const BraketPair< BFS, BKTypeL > &L, const BraketPair< BFS, BKTypeR > &R) |
void | generate_rr_code (std::ostream &os, const SafePtr< CompilationParameters > &cparams, std::deque< std::string > &decl_filenames, std::deque< std::string > &def_filenames) |
void | GenerateCode (const SafePtr< DirectedGraph > &dg, const SafePtr< CodeContext > &context, const SafePtr< CompilationParameters > &cparams, const SafePtr< Strategy > &strat, const SafePtr< Tactic > &tactic, const SafePtr< MemoryManager > &memman, std::deque< std::string > &decl_filenames, std::deque< std::string > &def_filenames, const std::string &prefix, const std::string &label, bool have_parent) |
defined below generates code for dg; dg and memman are reset at the end | |
template<class Integral , bool GenAllCode> | |
void | BuildTest (const std::vector< SafePtr< Integral > > &targets, unsigned int size_to_unroll, unsigned int veclen, bool vec_by_line, bool do_cse, const std::string &complabel="buildtest", std::ostream &os=std::cout) |
This is a user-friendly generic test of building an Integral using specified size_to_unroll, veclen, vec_by_line, and do_cse. More... | |
template<class Integral , bool GenAllCode> | |
void | __BuildTest (const std::vector< SafePtr< Integral > > &targets, const SafePtr< CompilationParameters > &cparams, unsigned int size_to_unroll, std::ostream &os=std::cout, const SafePtr< Tactic > &tactic=SafePtr< Tactic >(new FirstChoiceTactic< DummyRandomizePolicy >), const SafePtr< MemoryManager > &memman=SafePtr< MemoryManager >(new WorstFitMemoryManager), const std::string &complabel="general_integral") |
This is a generic test of building an Integral using specified cparams, memman, size_to_unroll, default strategy and specified tactic. More... | |
BOOST_PP_LIST_FOR_EACH (BOOST_PP_CR_XYZ_1_1_1D_KINETIC_COMPUTE, _, BOOST_PP_XYZ_LIST) template<> void CR_XYZ_1_1< CGShell | |
template<> | |
std::string | CodeContext::unique_name< EntityTypes::FP > () const |
template<> | |
std::string | CodeContext::unique_name< EntityTypes::Int > () const |
std::string | label_to_funcname (const std::string &label) |
Converts a label, e.g. name of the target node, to the name of the function to compute it. | |
bool | condense_expr (unsigned int unroll_threshold, bool vectorize) |
need to condense expressions? Makes sense if vectorizing the code or the compiler somehow prefers long expressions It does not make sense if there will be only set-level RR calls | |
std::string | declare_function (const SafePtr< CodeContext > &context, const SafePtr< ImplicitDimensions > &dims, const SafePtr< CodeSymbols > &args, const std::string &tlabel, const std::string &function_descr, std::ostream &decl) |
bool | nonunrolled_targets (const DirectedGraph::targets &targets) |
return true if there are non-unrolled targets | |
void | extract_symbols (const SafePtr< DirectedGraph > &dg) |
extracts external symbols and RRs from the graph | |
const DirectedGraph::ver_ptr & | vertex_ptr (const DirectedGraph::VPtrAssociativeContainer::value_type &v) |
converts what is stored in the container to a smart ptr to the vertex | |
const DirectedGraph::ver_ptr & | vertex_ptr (const DirectedGraph::VPtrSequenceContainer::value_type &v) |
DirectedGraph::ver_ptr & | vertex_ptr (DirectedGraph::VPtrAssociativeContainer::value_type &v) |
converts what is stored in the container to a smart ptr to the vertex | |
DirectedGraph::ver_ptr & | vertex_ptr (DirectedGraph::VPtrSequenceContainer::value_type &v) |
DirectedGraph::key_type | key (const DGVertex &v) |
template<typename T > | |
std::string | to_string (const T &x) |
Converts x to its string representation. | |
template<typename T , typename U > | |
SafePtr< CTimeEntity< typename ProductType< T, U >::result > > | operator* (const SafePtr< CTimeEntity< T > > &A, const SafePtr< CTimeEntity< U > > &B) |
Creates product A*B. More... | |
template<typename T , typename U > | |
SafePtr< RTimeEntity< typename ProductType< T, U >::result > > | operator* (const SafePtr< RTimeEntity< T > > &A, const SafePtr< CTimeEntity< U > > &B) |
Creates product A*B. | |
template<typename T , typename U > | |
SafePtr< RTimeEntity< typename ProductType< T, U >::result > > | operator* (const SafePtr< CTimeEntity< U > > &B, const SafePtr< RTimeEntity< T > > &A) |
Creates product B*A. | |
template<> | |
unsigned int | ConvertNumFlops< CGF > (unsigned int nflops) |
template<> | |
unsigned int | ConvertNumFlops< CGShell > (unsigned int nflops) |
template<class F > | |
unsigned int | ConvertNumFlops (unsigned int nflops) |
ConvertNumFlops processes the number of flops according to type F. | |
template<typename T , std::size_t N> | |
std::array< T, N > | make_std_array (T *data) |
template<class F , BraketType BKType> | |
LinearCombination< SafePtr< DGVertex >, BraketPair< F, BKType > > | R12vec_dot_Nabla1 (const BraketPair< F, BKType > &bkt) |
Applies R12vec_dot_Nabla1 to a physicists' braket. | |
template<class F , BraketType BKType> | |
LinearCombination< SafePtr< DGVertex >, BraketPair< F, BKType > > | R12vec_dot_Nabla2 (const BraketPair< F, BKType > &bkt) |
Applies R12vec_dot_Nabla2 to a physicists' braket. | |
template<class F , BraketType BKType> | |
LinearCombination< SafePtr< DGVertex >, BraketPair< F, BKType > > | Nabla1 (const BraketPair< F, BKType > &bkt, int xyz) |
Applies Nabla1 to a physicists' braket. | |
template<class F , BraketType BKType> | |
LinearCombination< SafePtr< DGVertex >, BraketPair< F, BKType > > | Nabla2 (const BraketPair< F, BKType > &bkt, int xyz) |
Applies Nabla2 to a physicists' braket. | |
template<class F , BraketType BKType> | |
LinearCombination< SafePtr< DGVertex >, BraketPair< F, BKType > > | R12v (const BraketPair< F, BKType > &bkt, unsigned int xyz) |
Applies R12v to a physicists' braket. | |
template<class BraSetType , class KetSetType , class AuxQuanta , class Op > | |
std::string | genintegralset_label (const BraSetType &bra, const KetSetType &ket, const SafePtr< AuxQuanta > &aux, const SafePtr< Op > &O) |
template<typename T , typename I > | |
bool | operator== (const TypeAndInstance< T, I > &a, const TypeAndInstance< T, I > &b) |
template<typename T , typename I > | |
bool | operator< (const TypeAndInstance< T, I > &a, const TypeAndInstance< T, I > &b) |
bool | size_lessthan (const MemoryManager::MemBlock &A, const MemoryManager::MemBlock &B) |
bool | address_lessthan (const MemoryManager::MemBlock &A, const MemoryManager::MemBlock &B) |
bool | can_merge (const MemoryManager::MemBlock &A, const MemoryManager::MemBlock &B) |
True if can merge blocks. | |
void | merge (MemBlockSet &blocks) |
Merge blocks, if possible. | |
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 | |
int | min (int t1, unsigned int t2) |
template<typename Output , typename Input > | |
Output | cast (Input i) |
template<> | |
double | cast< double, Vec4d > (Vec4d i) |
template<> | |
double | cast< double, Vec8f > (Vec8f i) |
template<> | |
float | cast< float, Vec8f > (Vec8f i) |
template<> | |
double | cast< double, Vec2d > (Vec2d i) |
template<> | |
double | cast< double, Vec4f > (Vec4f i) |
template<> | |
float | cast< float, Vec4f > (Vec4f i) |
std::vector< Atom > | read_dotxyz (std::istream &is) |
reads the list of atoms from a file in the standard XYZ format supported by most chemistry software | |
void | init () |
void | cleanup () |
void | finalize () |
bool | initialized () |
constexpr size_t | num_geometrical_derivatives (size_t ncenter, size_t deriv_order) |
template<typename T , unsigned N> | |
std::remove_all_extents< T >::type * | to_ptr1 (T(&a)[N]) |
void * | malloc (size_t nbytes) |
Aligned version of malloc(). More... | |
std::ostream & | operator<< (std::ostream &os, const Shell &sh) |
template<typename X , typename Y , typename Z > | |
Z | fma_plus (X x, Y y, Z z) |
template<typename X , typename Y , typename Z > | |
Z | fma_minus (X x, Y y, Z 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 |
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 |
Defaults definitions for various parameters assumed by Libint.
typedef GenIntegralSet_11_11< CGShell, R1dotR1_G12, EmptySet > libint2::R1dotR1G12_11_11_sq |
the following typedefs are useful
RidotRjG12_11_11 – integral over RidotRj_G12 operator with one bfs for each particle in bra and ket.
types of multiplicative spherically-symmetric two-body kernels known by TwoBodyEngine
Enumerator | |
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Coulomb |
|
cGTG |
contracted Gaussian geminal = |
cGTG_times_Coulomb |
contracted Gaussian geminal times Coulomb |
DelcGTG_square |
( |
Delta |
|
void libint2::__BuildTest | ( | const std::vector< SafePtr< Integral > > & | targets, |
const SafePtr< CompilationParameters > & | cparams, | ||
unsigned int | size_to_unroll, | ||
std::ostream & | os = std::cout , |
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const SafePtr< Tactic > & | tactic = SafePtr<Tactic>(new FirstChoiceTactic<DummyRandomizePolicy>) , |
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const SafePtr< MemoryManager > & | memman = SafePtr<MemoryManager>(new WorstFitMemoryManager) , |
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const std::string & | complabel = "general_integral" |
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) |
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().
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().
std::string libint2::class_name | ( | T * | ptr = nullptr | ) |
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inline |
|
inline |
|
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.
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.
Referenced by libint2::simd::VectorSSEDouble::convert_aligned(), libint2::simd::VectorSSEFloat::convert_aligned(), libint2::simd::VectorAVXDouble::convert_aligned(), libint2::solidharmonics::SolidHarmonicsCoefficients< Real >::nnz(), libint2::RecurrenceRelation::register_with_rrstack(), libint2::RecurrenceRelation::size_of_children(), libint2::simd::Vector< N, T >::Vector(), libint2::simd::VectorFP2Double::VectorFP2Double(), and libint2::simd::VectorQPXDouble::VectorQPXDouble().
LIBINT2_UINT_LEAST64 libint2::cgshell_key_l_offset_[] |