►C_Engine | |
Csc::CoreIntsEngine< _Engine >::Engine | |
Csc::detail::_Merger< std::vector< double > > | |
Csc::detail::_Merger< std::vector< std::tuple< int, int, int > > > | |
►Cadaptor | |
Cboost::numeric::bindings::detail::adaptor< Eigen::Map< Matrix >, Id, Enable > | Specialize numeric bindings traits for Eigen::Map |
Cboost::numeric::bindings::detail::adaptor< mpqc::matrix< T, Options >, Id, Enable > | Specialize numeric bindings traits for mpqc::matrix |
Csc::sma2::Array< 2 > | |
Csc::sma2::Array< 4 > | |
Csc::sma2::Array< 6 > | |
Cmpqc::Array< double > | |
Csc::sma2::Array< NA > | |
Csc::sma2::Array< NB > | |
Csc::sma2::Array< NC > | |
Cmpqc::Array< void > | |
Csc::auto_vec< double > | |
Csc::auto_vec< sc::sma2::Range > | |
Csc::AVLMap< K, int > | |
Csc::AVLMapNode< K, int > | |
Csc::AVLMMap< BlockInfo< N >, double *, Compare > | |
Csc::AVLMMapNode< BlockInfo< N >, double * > | |
►Cdetail::basis_iterable< BasisFunctionData, Iterable > | |
Cfunction_iterable< Iterable > | |
►Cdetail::basis_iterable< ShellBlockIterator< Iterable >, Iterable > | |
Cshell_block_iterable< Iterable > | |
►Cdetail::basis_iterable< ShellData, Iterable > | |
Cshell_iterable< Iterable > | |
►CBasisElementData | |
CShellData | |
Csc::sma2::BlockInfo< NA > | |
Csc::sma2::BlockInfo< NB > | |
Csc::sma2::BlockInfo< NC > | |
►Cdynamic_bitset | |
Csc::FermionOccupationDBitString | "dense" string represents occupancies of a set of Ns states by a bitstring |
►Cenable_shared_from_this | |
Csc::cadf::AssignmentBin | |
Csc::cadf::assignments::AtomCluster | |
Csc::cadf::Node | |
►Chash | |
Csc::hash< T > | |
►Citerator_adaptor | |
Csc::basis_element_iterator< DataContainer, Iterator > | |
Csc::basis_element_with_value_iterator< DataContainer, Iterator > | |
Csc::threaded_iterator< Iterator, base_can_be_advanced > | |
►Citerator_facade | |
Csc::product_iterator< Iterables > | |
Csc::shell_block_iterator< ShellIterator, ShellRange > | |
►Citerator_range | |
►Cmpqc::range | |
Cmpqc::ci::Subspace< Spin > | A range of a space where all objects in the subspace range are assumed to have the same space rank |
Cmpqc::ci::Subspace< Any > | A subspace specialization that "discard" the spin parameter |
Cmpqc::lcao::Shell | |
Cmpqc::ci::Subspace< mpqc::ci::Spin > | |
Cmpqc::Range< It > | |
►Cint_ | |
Cmpqc::ci::Spin< S > | Electron spin |
►Cnoncopyable | |
Cmpqc::ci::CI< CIFunctor, Index > | CI class template |
Cmpqc::ci::CI< CIFunctor, Index >::IO | |
Cmpqc::ci::Vector | Block CI Vector, with 1-d (vector) and 2-d (matrix) access |
Cmpqc::detail::array_impl< T, array_core_driver > | |
Cmpqc::detail::array_impl< T, array_file_driver > | |
Cmpqc::detail::array_parallel_impl< T, Driver > | |
Cmpqc::detail::ArrayServer::Thread | |
Cmpqc::detail::File::Properties | |
Cmpqc::detail::File::threadsafe | HDF5 may not be threadsafe, in that case mpqc::mutex::global is used |
►Cmpqc::File::Driver | Base file driver |
Cmpqc::File::POSIXDriver | POSIX I/O file driver, the default |
Cmpqc::MPI::Task | Distributed task |
Cmpqc::omp::mutex | |
Cmpqc::omp::task< T > | |
Cboost::numeric::bindings::detail::adaptor< Eigen::Matrix< T, Rows, 1, Options >, Id, Enable > | |
Cboost::property_tree::translator_between< std::basic_string< Ch, Traits, Alloc >, sc::XMLDataStream< T, val > > | |
Csc::chunk_allocator< AVLMMapNode< BlockInfo< N >, double * > > | |
►Csc::ConcurrentCacheBase< val_type, key_types... > | |
Csc::ConcurrentCacheWithSymmetry< val_type, symmetry, key_types > | A cache of objects that can be safely accessed concurrently by threads that share memory |
Csc::ConcurrentCacheWithSymmetry< val_type, KeySymmetry< IdentityKeyPermutation< sizeof...(key_types)> >, key_types... > | Specialization for the identity |
Csc::ConcurrentCacheWithSymmetry< val_type, KeySymmetry< IdentityKeyPermutation< sizeof...(key_types)>, KeyTransposition< n_keys, idx1, idx2 > >, key_types... > | Specialization with only one transposition other than the identity |
Csc::sma2::ContractPart< Nl > | |
Csc::sma2::ContractPart< Nr > | |
►CCreationPolicy | |
Csc::Registry< Key, Value, CreationPolicy, KeyEqual, ValueEqual > | Registry wraps std::map and can be policy-configured to act as a Singleton or a regular object |
►CDataContainer | |
Csc::BasisElementIteratorDereference< DataContainer, Iterator > | |
Cdetail::basis_iterable< DataContainer, Iterable > | |
Csc::Displacements< sc::EGH > | |
Csc::EAVLMMap< K, sc::AVLMapNode< K, int > > | |
Csc::EAVLMMap< K, sc::AVLMapNode< K, T > > | |
Csc::EAVLMMapNode< K, sc::AVLMapNode< K, int > > | |
Csc::EAVLMMapNode< K, sc::AVLMapNode< K, T > > | |
►CMatrix | |
Cmpqc::matrix< Block > | |
Cmpqc::matrix< bool > | |
Cmpqc::matrix< T, Order > | Matrix class derived from Eigen::Matrix with additional MPQC integration |
Cmpqc::vector< T > | Vector class derived from Eigen::Matrix with additional MPQC integration |
Csc::FermionBasicNCOper< Rank, FString > | |
CGlobalFixture | |
Cmpqc::ci::String::List< Index > | |
►Ctype | |
Csc::IdentityKeyPermutation< nkeys > | |
Csc::KeyTransposition< n_indices, idx_1, idx_2 > | |
Cmpqc::Array< T > | Array implementation |
Cmpqc::ci::CI< CIFunctor, Index >::Sort | Compare-by-rank functor |
Cmpqc::ci::Config | CI configuration |
Cmpqc::ci::Excitation | One-particle excitation from string I to string J, {sign, ij, I, J} |
Cmpqc::ci::Excitations< Spin > | Vector of single particle excitations from I to J subspace |
Cmpqc::ci::Full | |
Cmpqc::ci::Restricted | Restricted CI Functor |
►Cmpqc::ci::Space< Spin > | A CI space, marked by Spin S and rank |
Cmpqc::ci::Subspace< Spin > | A range of a space where all objects in the subspace range are assumed to have the same space rank |
Cmpqc::ci::String | |
Cmpqc::ci::String::Index | Implements a dense String->index map, appropriate for a full CI string sets |
Cmpqc::ci::String::List< IndexType > | String::List represents a set of String objects |
Cmpqc::ci::String::orbitals | |
Cmpqc::ci::SubspaceBlock | |
Cmpqc::ci::SubspaceBlock::Sort | |
Cmpqc::ci::SubspaceGrid | Grid of subspaces, represented as blocks of determinants defined by alpha/beta pair, along with sparsity information |
Cmpqc::ci::Vector::Block1d | 1-d vector sub-block |
Cmpqc::cstring | Cstring-like object to cast a value to const char*< > string |
Cmpqc::detail::array_core_driver | |
Cmpqc::detail::array_file_driver | |
Cmpqc::detail::array_impl< T, Driver > | |
Cmpqc::detail::array_thread_comm | |
Cmpqc::detail::array_tile< Data > | |
►Cmpqc::detail::ArrayBase | |
Cmpqc::detail::array_impl< T, array_core_driver > | |
Cmpqc::detail::array_impl< T, array_file_driver > | |
Cmpqc::detail::array_parallel_impl< T, Driver > | |
Cmpqc::detail::ArrayServer::array_proxy | |
Cmpqc::detail::ArrayServer::array_proxy::Descriptor | |
Cmpqc::detail::ArrayServer::array_proxy::Segment | |
Cmpqc::detail::ArrayServer::Message | |
Cmpqc::detail::ArraySocket | |
Cmpqc::detail::ArrayTile | |
►Cmpqc::detail::File::Object | A reference-counted HDF5 handle object, superclass for eg File, Dataset, Attribute, etc |
Cmpqc::File::Dataset< double > | |
Cmpqc::detail::File::Attribute | |
Cmpqc::File | Top-level file object that holds groups |
Cmpqc::File::Dataset< T > | Array-like collection of data |
Cmpqc::File::Group | Directory-like container that holds datasets and other groups |
Cmpqc::detail::File::static_container< Container > | |
Cmpqc::detail::Tensor::assign | |
Cmpqc::detail::Tensor::divide_assign< S > | |
Cmpqc::detail::Tensor::is_integral< T > | |
Cmpqc::detail::Tensor::is_integral_tuple< T > | "returns" true if every element of tuple T is an integral type |
Cmpqc::detail::Tensor::minus_assign | |
Cmpqc::detail::Tensor::multiply_assign< S > | |
Cmpqc::detail::Tensor::plus_assign | |
Cmpqc::File::Dataspace< T_ > | A subset of File::Dataset |
Cmpqc::lcao::Integrals< RefEngine > | Wraps an MPQC integral engine (e.g |
Cmpqc::MADNESSRuntime | |
►Cmpqc::matrix< T, Order >::Assignable | An interface to enable matrix assignment from other containers |
Cmpqc::ci::Vector::Block2d | 2-d vector sub-block |
Cmpqc::MPI::Comm | MPI_Comm object wrapper/stub |
Cmpqc::MPI::Comm::OStream | |
Cmpqc::mutex | Static mutex instances |
Cmpqc::mutex::global_mutex_tag | |
Cmpqc::purification::performance | |
Cmpqc::range::block_list | |
Cmpqc::static_mutex< T > | Static mutex factory |
Cmpqc::TA::IntegralEnginePool< RefEngType > | IntegralEnginePool is a class that will take a Ref<Engine> as a prototype and then clone it multiple times such that each thread has its own integral engine |
Cmpqc::TA::KCluster | Class holds the information about the differnt clusters in k-means tiling |
Cmpqc::TA::ShellOrder | Determines the clustering of shells based on k-means clustering |
►Cmpqc::TensorBase< T, N, Order > | Tensor base class |
►Cmpqc::TensorRef< T, N, Order > | Tensor reference class |
Cmpqc::Tensor< T, N, Order > | Tensor reference class |
Cmpqc::TensorColumnMajor | Tensor column major (i.e. first dimension is contiguous) storage order |
Cmpqc::TensorColumnMajor::make_index | |
Cmpqc::TensorRowMajor | Tensor row major (i.e. last dimension is contiguous) storage order |
Cmpqc::TensorRowMajor::make_index | |
Cmpqc::timer | |
Csc::MPQCInDatum< char * > | |
Csc::MPQCInDatum< int > | |
Csc::MPQCInDatum< std::vector< int > * > | |
Csc::Parameter< int > | |
Csc::Parameter< sc::Color > | |
►CParentContainer | |
CIterableBasisElementData< Iterator, ParentContainer > | |
►Csc::RangeCreator< Ref< DistArray4 > > | |
Csc::DistArray4Creator | Creates new DistArray4 using TwoBodyFourCenterMOIntsRuntime and a vector of transform keys |
►Csc::RangeCreator< Ref< TwoBodyIntDescr > > | |
Csc::TwoBodyIntDescrCreator | Creates TwoBodyIntDescr for correlation factor C |
►Csc::RangeCreator< std::string > | |
Csc::R12TwoBodyIntKeyCreator | Creates R12TwoBodyIntKey for the given CorrelationFactor |
►Csc::Atom | Atom represents an atom in a Molecule |
Cmpqc::TA::cluster::ClusterAtom | |
Csc::auto_time_accumulator< DurationType, ClockType, AccumulateToType > | |
Csc::auto_vec< T > | The auto_vec class functions much like auto_ptr, except it contains references to arrays |
Csc::AVLMap< K, T > | |
Csc::AVLMap< K, T >::iterator | |
Csc::AVLMapNode< K, T > | |
Csc::AVLMMap< K, T, C, A > | |
Csc::AVLMMap< K, T, C, A >::const_iterator | |
Csc::AVLMMap< K, T, C, A >::iterator | |
Csc::AVLMMapNode< K, T > | |
Csc::AVLSet< K > | |
Csc::AVLSet< K >::iterator | |
►Csc::BasisElementData | |
Csc::BasisFunctionData | |
►Csc::ShellData | |
Csc::ShellDataWithValue | |
Csc::BasisFileSet | |
Csc::BcastState | This creates and forwards/retrieves data from either a BcastStateRecv or a BcastStateSend depending on the value of the argument to constructor |
Csc::BiggestContribs | |
Csc::BitArrayLTri | |
Csc::BuildIntV3 | |
►Csc::cadf::AssignableItem | |
Csc::cadf::AssignableAtom | |
Csc::cadf::AssignableShell | |
Csc::cadf::AssignableShellPair | |
Csc::cadf::AssignmentBinRow | |
Csc::cadf::AssignmentGrid | |
Csc::cadf::assignments::Assignments | |
Csc::cadf::detail::begin_index_less< T > | |
Csc::cadf::detail::deref_compare< T, compare > | |
Csc::cadf::detail::deref_compare< boost::shared_ptr< T >, compare > | |
Csc::cadf::detail::deref_compare< T *, compare > | |
Csc::cadf::detail::index_less< T > | |
Csc::cadf::detail::more_work< T > | |
Csc::cadf::Histogram2d | |
Csc::cadf::ProductBlock< Index, LeftBlockPtr, RightBlockPtr > | |
Csc::cadf::TreeBlock< NormContainer, Index, NormValue > | |
Csc::cadf::TreeMatrix< BlockType > | |
Csc::CADFCLHF::ScreeningStatistics | |
Csc::CADFCLHF::ScreeningStatistics::Iteration | |
Csc::canonical_aa | Can be used as a template argument to GenericPetiteList2 |
Csc::canonical_aaaa | If the shell loop structure has 8 fold symmetry, then this should be used as the template argument to GenericPetiteList4 |
Csc::canonical_aabb | If the shell loop structure has 2 fold symmetry between the first two indices and a 2 fold symmetry between the last two indices, then this should be used as the template argument to GenericPetiteList4 |
Csc::canonical_aabc | If the shell loop structure has 2 fold symmetry between the first two indices, then this should be used as the template argument to GenericPetiteList4 |
Csc::canonical_ab | Can be used as a template argument to GenericPetiteList2 |
Csc::canonical_abab | If the shell loop structure has 2 fold symmetry between the bra and the ket then this should be used as the template argument to GenericPetiteList4 |
Csc::canonical_abcc | If the shell loop structure has 2 fold symmetry between the last two indices, then this should be used as the template argument to GenericPetiteList4 |
Csc::canonical_abcd | If the shell loop structure has no symmetry, then this should be used as the template argument to GenericPetiteList4 |
►Csc::CartesianIter | CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integrals specialization |
Csc::CartesianIterCCA | |
Csc::CartesianIterGAMESS | |
Csc::CartesianIterV3 | |
Csc::CCSD_E | |
Csc::CCSD_R12_E | |
Csc::CCSD_R12_T1 | |
Csc::CCSD_R12_T2 | |
Csc::CCSD_T1 | |
Csc::CCSD_T2 | |
Csc::CCSDPR12_C | |
Csc::CCSDPR12_T1 | |
Csc::CCSDPR12_T2 | |
Csc::CCSDT_T1 | |
Csc::CCSDT_T2 | |
Csc::CCSDT_T3 | |
Csc::CCSDTQ_T2 | |
Csc::CCSDTQ_T3 | |
Csc::CCSDTQ_T4 | |
Csc::CharacterTable | Workable character table for all of the non-cubic point groups |
Csc::chunk_allocator< T > | |
Csc::ClassDesc | This class is used to contain information about classes |
Csc::Color | |
►Csc::Compute | Means of keeping results up to date |
►Csc::RDM< One > | |
Csc::OBWfnRDMOne | OBWfnRDMOne is a 1-RDM from a OneBodyWavefunction |
Csc::PsiRDMOne | PsiRDMOne is a 1-RDM from a PsiWavefunction |
►Csc::RDM< Two > | |
Csc::OBWfnRDMTwo | OBWfnRDMTwo is a 2-RDM from a OneBodyWavefunction |
Csc::PsiRDMTwo | PsiRDMTwo is a 2-RDM from a PsiWavefunction |
►Csc::RDMCumulant< Two > | |
Csc::OBWfnRDMCumulantTwo | OBWfnRDMCumulantTwo is the cumulant of OBWfnRDMTwo |
►Csc::Function | Abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point |
Csc::ETraIn | Class ETraIn evaluates transfer and overlap matrix in the basis of monomer SCF wave functions |
►Csc::MolecularEnergy | The MolecularEnergy abstract class inherits from the Function class |
►Cmpqc::TA::Wavefunction | Wavefunction represents an electronic wave function expressed in terms of a basis set of atomic orbitals |
►Cmpqc::TA::SCF | |
►Cmpqc::TA::CLSCF | The taclscf class is the base class for implementing self-consistent proceedure for closed-shell molecules in MPQC3 |
Cmpqc::TA::CLHF | |
Csc::MolcasPT2R12 | Interface between Molcas and MPQC to perform CASPT2F12 calculations |
►Csc::SumMolecularEnergy | Linear combination of MolecularEnergy objects |
Csc::MP2BasisExtrap | |
Csc::TaylorMolecularEnergy | |
►Csc::Wavefunction | A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet |
►Csc::CCR12 | CCR12 is the base class for CC and CC-R12 methods |
Csc::CCSD | |
Csc::CCSD_R12 | |
Csc::CCSDPR12 | |
Csc::CCSDT | |
Csc::CCSDTQ | |
Csc::ExternPT2R12 | ExternPT2R12 is a PT2R12 wave function computed from external MO info and 2-RDM |
►Csc::LCorr | A base class for local correlation methods |
Csc::LMP2 | Computes the local second order perturbation theory energy |
►Csc::ManyBodyWavefunction | ManyBodyWavefunction is a Wavefunction obtained from a reference OneBodyWavefunction (its orbitals or more) |
Csc::CI | CI is a configuration interaction ManyBodyWavefunction |
►Csc::MBPT2 | Implements several second-order perturbation theory methods |
Csc::MBPT2_R12 | Implements several R12 second-order Moeller-Plesset perturbation theory methods |
►Csc::OneBodyWavefunction | A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem |
Csc::ExtendedHuckelWfn | This computes the extended Huckel energy and wavefunction |
Csc::HCoreWfn | This is useful as an initial guess for other one body wavefunctions. Produces high-spin electron configurations |
►Csc::SCF | Base for all classes that use a self-consistent field procedure to solve an effective one body problem |
►Csc::CLSCF | Base for classes implementing a self-consistent procedure for closed-shell molecules |
►Csc::CLHF | CLHF is a Hartree-Fock specialization of CLSCF |
Csc::CADFCLHF | A specialization of CLHF that uses concentric atomic density fitting to build fock matrices |
Csc::DFCLHF | DFCLHF is a specialization of CLHF that uses a density-fitting FockBuild class for computing fock matrices |
Csc::FockBuildCLHF | FockBuildCLHF is a specialization of CLHF that uses FockBuild class for computing fock matrices |
Csc::CLKS | This provides a Kohn-Sham implementation for closed-shell systems |
►Csc::HSOSSCF | Base for classes implementing a self-consistent procedure for high-spin open-shell molecules |
Csc::HSOSHF | HSOSHF is a Hartree-Fock specialization of HSOSSCF |
Csc::HSOSKS | This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems |
►Csc::OSSSCF | SCF implementation for open-shell singlet electronic configurations |
Csc::OSSHF | Hartree-Fock-like wave function for open-shell singlet electronic configurations |
►Csc::TCSCF | SCF implementation for open-shell singlet electronic configurations |
Csc::TCHF | Two-determinant wave function for open-shell singlet electronic configurations |
►Csc::UnrestrictedSCF | A base class for unrestricted self-consistent-field methods |
Csc::UHF | This provides an unrestricted Hartree-Fock implementation |
Csc::UKS | This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems |
Csc::SuperpositionOfAtomicDensities | SuperpositionOfAtomicDensities is a OneBodyWavefunction useful as a guess for other OneBodyWavefunction objects |
►Csc::PsiWavefunction | PsiWavefunction is an abstract base for all Psi wave functions |
►Csc::PsiCorrWavefunction | PsiCorrWavefunction is a Psi correlated wave function |
►Csc::PsiCC | PsiCC is a Psi coupled cluster wave function |
Csc::PsiCC2 | PsiCC2 is a concrete implementation of Psi ground-state CC2 wave function |
Csc::PsiCC3 | PsiCC3 is a concrete implementation of Psi ground-state CC3 wave function |
►Csc::PsiCC_PT2R12 | PsiCC_PT2R12 is used to implement methods |
Csc::PsiCC3_PT2R12 | PsiCC3_PT2R12 is a concrete implementation of the ground-state method |
Csc::PsiCCSD_PT2R12 | PsiCCSD_PT2R12 is a concrete implementation of the method |
Csc::PsiCCSD_PT2R12T | PsiCCSD_PT2R12T is a concrete implementation of the method |
Csc::PsiCCSD | PsiCCSD is a concrete implementation of Psi CCSD wave function |
Csc::PsiCCSD_T | PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function |
►Csc::PsiRASCI | PsiRASCI is a general (RAS) CI PsiWavefunction |
Csc::PsiRASSCF | PsiRASSCF is a type of a PsiRASCI wavefunction that implements orbital optimization |
►Csc::PsiSCF | PsiSCF is an abstract base for all Psi SCF wave functions |
Csc::PsiCLHF | PsiCLHF is a concrete implementation of Psi RHF wave function |
Csc::PsiHSOSHF | PsiHSOSHF is a concrete implementation of Psi ROHF wave function |
Csc::PsiUHF | PsiUHF is a concrete implementation of Psi UHF wave function |
Csc::PT2R12 | PT2R12: a universal spin-free second-order R12 correction |
Csc::SpinOrbitalPT2R12 | SpinOrbitalPT2R12: a universal second-order R12 correction |
►Csc::Volume | A Volume is a Function of three variables |
Csc::BatchElectronDensity | This a more highly optimized than ElectronDensity since everything is precomputed |
Csc::ElectronDensity | This is a Volume that computes the electron density |
Csc::Orbital | |
►Csc::Shape | A Shape is a Volume represents an 3D solid |
Csc::ConnollyShape | DiscreteConnollyShape and ConnollyShape should produce the same result |
Csc::SphereShape | |
Csc::Uncapped5SphereExclusionShape | |
►Csc::UncappedTorusHoleShape | |
Csc::NonreentrantUncappedTorusHoleShape | |
Csc::ReentrantUncappedTorusHoleShape | |
►Csc::UnionShape | A UnionShape is volume enclosed by a set of Shape's |
Csc::DiscreteConnollyShape | DiscreteConnollyShape and ConnollyShape should produce the same result |
Csc::VDWShape | Describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom |
Csc::RDM< R > | RDM<R> is a reduced density matrix of rank R |
Csc::RDMCumulant< R > | RDMCumulant<R> is a reduced density matrix cumulant of rank R |
Csc::SpinFreeRDM< R > | SpinFreeRDM<R> is a spin-free reduced density matrix of rank R |
►Csc::SpinFreeRDM< One > | |
Csc::ExternSpinFreeRDMOne | Reads 1-RDM from a text file |
Csc::PsiSpinFreeRDMOne | PsiSpinFreeRDMOne is a spin-free 1-RDM from a PsiWavefunction |
►Csc::SpinFreeRDM< Two > | |
Csc::ExternSpinFreeRDMTwo | Reads 2-RDM from a text file |
Csc::PsiSpinFreeRDMTwo | PsiRDMTwo is a spin-free 2-RDM from a PsiWavefunction |
Csc::ConcurrentCacheBase< ValueType, key_types > | |
Csc::ConjugateGradientSolver< D, F > | Solves linear system a(x) = b using conjugate gradient solver where a is a linear function of x |
Csc::ContiguousShellBlockList | |
Csc::contribution | |
Csc::CoreIntsEngine< _Engine > | CoreIntsEngine manages Boys, and other core integral, engines |
Csc::CorrelatedMOOrder | Order by occupation first, then by symmetry, then by energy |
Csc::CorrelatedSpinMOOrder | Order by occupation first, then by spin, then by symmetry, then by energy |
Csc::CreateTransformHints | Provides hints to the constructors of a Transform class that help configure its implementation |
Csc::CS2Sphere | |
Csc::DA4_Tile< T > | Tile of a 4-index tensor that's "evaluated" when needed by reading from DistArray4 |
Csc::DA4_Tile34< T > | Tile of a <34> slice of <1234> that's "evaluated" when needed by reading from DistArray4 holding pqrs |
Csc::Debugger::Backtrace | Creates a backtrace of a running program/thread |
Csc::DecoratedOrbital< Attributes > | Orbital = index + attributes |
Csc::DefaultPrintThresholds | Default print thresholds |
Csc::der_centersv3_t | |
Csc::DerivCenters | DerivCenters keeps track the centers that derivatives are taken with respect to |
Csc::detail::__to_extern_C_eval< Function, Weight > | |
Csc::detail::_CABS_singles_h0t1< T > | This functor helps to implement conjugate gradient CABS singles solver |
Csc::detail::_Merger< Container > | |
Csc::detail::_OrbResponse< T > | This functor helps to implement orbital response |
Csc::detail::ContainerAdaptor< Container > | |
Csc::detail::ContainerAdaptor< RefDiagSCMatrix > | |
Csc::detail::DDPhiEvalCreator< NumCenters > | |
Csc::detail::DeltaFunctionEvalCreator< NumCenters > | |
Csc::detail::DeltaFunctionEvalCreator< 2 > | |
Csc::detail::DeltaFunctionEvalCreator< 3 > | |
Csc::detail::DeltaFunctionEvalCreator< 4 > | |
Csc::detail::diag_precond2< T > | Makes a diagonal 2-index preconditioner: pc_x^y = -1/ ( <x|O1|x> - <y|O2|y> ) |
Csc::detail::diag_precond4< T > | Makes a diagonal 4-index preconditioner: pc_xy^zw = -1/ ( <x|O1|x> + <y|O2|y> - <z|O3|z> - <w|O4|w> ) |
Csc::detail::DPhiEvalCreator< NumCenters > | |
Csc::detail::e_ij< T > | |
Csc::detail::EqualTypes< A, B > | |
Csc::detail::EqualTypes< A, A > | |
Csc::detail::ERIEvalCreator< NumCenters > | |
Csc::detail::ERIEvalCreator< 2 > | |
Csc::detail::ERIEvalCreator< 3 > | |
Csc::detail::ERIEvalCreator< 4 > | |
Csc::detail::FockMatrixType< bra_eq_ket > | |
Csc::detail::FockMatrixType< false > | |
Csc::detail::FockMatrixType< false >::Factory | |
Csc::detail::FockMatrixType< true > | |
Csc::detail::FockMatrixType< true >::Factory | |
Csc::detail::G12DKHEvalCreator< NumCenters > | |
Csc::detail::G12DKHEvalCreator< 2 > | |
Csc::detail::G12DKHEvalCreator< 3 > | |
Csc::detail::G12DKHEvalCreator< 4 > | |
Csc::detail::G12EvalCreator< NumCenters > | |
Csc::detail::G12EvalCreator< 2 > | |
Csc::detail::G12EvalCreator< 3 > | |
Csc::detail::G12EvalCreator< 4 > | |
Csc::detail::G12NCEvalCreator< NumCenters > | |
Csc::detail::G12NCEvalCreator< 2 > | |
Csc::detail::G12NCEvalCreator< 3 > | |
Csc::detail::G12NCEvalCreator< 4 > | |
Csc::detail::G12T1G12EvalCreator< NumCenters > | |
Csc::detail::G12T1G12EvalCreator< 2 > | |
Csc::detail::G12T1G12EvalCreator< 3 > | |
Csc::detail::G12T1G12EvalCreator< 4 > | |
Csc::detail::GetValue< T > | GetValue(keyval, key, i) grabs the value corresponding to key |
Csc::detail::GetValue< bool > | |
Csc::detail::GetValue< char > | |
Csc::detail::GetValue< double > | |
Csc::detail::GetValue< float > | |
Csc::detail::GetValue< int > | |
Csc::detail::GetValue< long > | |
Csc::detail::GetValue< std::size_t > | |
Csc::detail::GetValue< std::string > | |
Csc::detail::hash_< T > | |
Csc::detail::hash_< ShellIndexWithValue > | |
Csc::detail::HCoreEvalCreator< NumCenters > | |
Csc::detail::index_equal_ | |
Csc::detail::MakeTwoBodyTransform< DF > | |
Csc::detail::MakeTwoBodyTransform< false > | |
Csc::detail::MakeTwoBodyTransform< true > | |
Csc::detail::MuEvalCreator< NumCenters > | |
Csc::detail::NeedDF< TransformType > | |
Csc::detail::NeedDF< TwoBodyMOIntsTransform_ixjy_df > | |
Csc::detail::NonsingletonCreationPolicy< T > | NonsingletonCreationPolicy is used to create non-Singletons on heap |
Csc::detail::OneBodyEvalCreator< NumCenters, Type > | |
Csc::detail::Orbital_relaxation_Abjai< T > | |
Csc::detail::P4EvalCreator< NumCenters > | |
Csc::detail::ParsedTwoBodyIntKey< NumCenters > | |
Csc::detail::ParsedTwoBodyIntKey< 2 > | |
Csc::detail::ParsedTwoBodyIntKey< 3 > | |
Csc::detail::ParsedTwoBodyIntKey< 4 > | |
Csc::detail::PhiEvalCreator< NumCenters > | |
Csc::detail::point | |
Csc::detail::QEvalCreator< NumCenters > | |
Csc::detail::R120G12EvalCreator< NumCenters > | |
Csc::detail::R120G12EvalCreator< 2 > | |
Csc::detail::R120G12EvalCreator< 3 > | |
Csc::detail::R120G12EvalCreator< 4 > | |
Csc::detail::R12EvalCreator< NumCenters > | |
Csc::detail::R12EvalCreator< 2 > | |
Csc::detail::R12EvalCreator< 3 > | |
Csc::detail::R12EvalCreator< 4 > | |
Csc::detail::R12m1G12EvalCreator< NumCenters > | |
Csc::detail::R12m1G12EvalCreator< 2 > | |
Csc::detail::R12m1G12EvalCreator< 3 > | |
Csc::detail::R12m1G12EvalCreator< 4 > | |
Csc::detail::selfenergy_denom< T > | Makes a pseudo-3-index (4-index, but first index is dummy) self-energy denominator: (se_den)_{xyz} = 1/ ( E + <x|Y|x> - <y|X1|y> - <z|X2|z>); |
Csc::detail::SEvalCreator< NumCenters > | |
Csc::detail::SEvalCreator< 2u > | |
Csc::detail::SingletonCreationPolicy< T > | SingletonCreationPolicy is used to create Singletons |
Csc::detail::SumMerger< Container > | |
Csc::detail::TEvalCreator< NumCenters > | |
Csc::detail::ToDensityFittingType< TransformType > | |
Csc::detail::ToDensityFittingType< TwoBodyMOIntsTransform_ikjy > | |
Csc::detail::ToDensityFittingType< TwoBodyMOIntsTransform_iRjS > | |
Csc::detail::ToDensityFittingType< TwoBodyMOIntsTransform_ixjy > | |
Csc::detail::TriangleWriter< Derived, ViewMode > | |
Csc::detail::TriangleWriter< Derived, Eigen::Lower > | |
Csc::detail::tuple< NumCenters, T > | |
Csc::detail::TwoBodyEvalCreator< NumCenters, Type > | |
Csc::detail::TwoBodyEvalCreator< NumCenters, TwoBodyOperSet::DeltaFunction > | |
Csc::detail::TwoBodyEvalCreator< NumCenters, TwoBodyOperSet::ERI > | |
Csc::detail::TwoBodyEvalCreator< NumCenters, TwoBodyOperSet::G12 > | |
Csc::detail::TwoBodyEvalCreator< NumCenters, TwoBodyOperSet::G12_T1_G12 > | |
Csc::detail::TwoBodyEvalCreator< NumCenters, TwoBodyOperSet::G12DKH > | |
Csc::detail::TwoBodyEvalCreator< NumCenters, TwoBodyOperSet::G12NC > | |
Csc::detail::TwoBodyEvalCreator< NumCenters, TwoBodyOperSet::R12 > | |
Csc::detail::TwoBodyEvalCreator< NumCenters, TwoBodyOperSet::R12_0_G12 > | |
Csc::detail::TwoBodyEvalCreator< NumCenters, TwoBodyOperSet::R12_m1_G12 > | |
Csc::detail::TwoBodyIntEval< NumCenters > | |
Csc::detail::TwoBodyIntEval< 2 > | |
Csc::detail::TwoBodyIntEval< 3 > | |
Csc::detail::TwoBodyIntEval< 4 > | |
Csc::detail::TwoBodyMOIntsRuntimeParams< NumCenters > | |
Csc::detail::TwoBodyMOIntsRuntimeParams< 2 > | |
Csc::detail::TwoBodyMOIntsRuntimeParams< 3 > | |
Csc::detail::TwoBodyMOIntsRuntimeParams< 4 > | 4-center 2-body integrals can use density fitting |
Csc::detail::vertex | |
Csc::detail::vertices | |
Csc::detail::VEvalCreator< NumCenters > | |
Csc::DiagSCMatrixdouble | |
Csc::Displacements< Value > | Maps displacements in terms of symmetrized coordinates to property values |
Csc::DistArray4_MPIIOFile::PairBlkInfo | |
Csc::DistArray4Dimensions | |
Csc::DistShell | Distributes sets of shells either statically or dynamically |
Csc::DistShell::SharedData | This is used to store data that must be shared between all cooperating shell sets |
Csc::DistShellPair | Distributes shell pairs either statically or dynamically |
Csc::DistShellPair::SharedData | This is used to store data that must be shared between all cooperating shell pairs |
Csc::EAVLMMap< K, T > | |
Csc::EAVLMMap< K, T >::iterator | |
Csc::EAVLMMapNode< K, T > | |
Csc::EGH | Energy + gradient + hessian |
Csc::EnergyMOOrder< EnergyCompare > | Order by energy first, then by symmetry. EnergyCompare specifies the weak strict ordering of orbitals wrt energy |
Csc::ExEnv | Used to find out about how the program is being run |
Csc::expressions::TGeminalGenerator< T > | Makes a geminal T tensor |
Csc::ExtentData | |
Csc::fastpairiter::MOPairIter< PSymm > | SpinMOPairIter iterates over pairs of spinorbitals of spin case Spin12 This class differs from other MOPairIter classes: 1) cannot start from arbitrary IJ, only IJ=0; 2) error checking maximally reduced |
Csc::FermionBasicNCOper< Nb, FString > | Basic Nb-body number-conserving (nc) operator in sp representation |
Csc::FermionBasicNCOper< 1, FString > | |
Csc::FermionOccupationBlockString | Block-"sparse" string represents occupancies of an arbitrarily-large set of states as a set of alternating unoccupied/occupied blocks |
Csc::FermionOccupationBlockString::Block | Continuous block of states of same occupancy |
Csc::FermionStringDenseSet< FString > | |
Csc::FermionStringSparseSet< FString > | |
►Csc::ForceLinkBase< A > | This, together with ForceLink, is used to force code for particular classes to be linked into executables |
Csc::ForceLink< T, A > | This, together with ForceLinkBase, is used to force code for particular classes to be linked into executables |
Csc::FreeData | |
Csc::FullFermionStringSetBuild< FermionStringSet > | Build all possible strings by distributing n particles in m states |
Csc::GaussianBasisSet::ValueData | This holds scratch data needed to compute basis function values |
Csc::GaussianFit< Function, Weight > | GaussianFit<Function> is a fit of Function(x)*Weight(x) to N Gaussians on range [left,right] Valid Function and Weight are Unary Functions which take and return a double |
Csc::GenericFockContribution::JKBlock< Locator > | |
Csc::GenericFockContribution::JLocator | |
Csc::GenericFockContribution::KLocator | |
Csc::GenericFockContribution::PBlock | |
Csc::GetLongOpt | Parse command line options |
Csc::GlobalCounter | Allows processes on the same SMP node to share a counter using SysV IPC semaphores |
Csc::GPetiteListFactory | Produces generalized 2 and 4-index petite list objects |
►Csc::GrpReduce< T > | |
Csc::GrpArithmeticAndReduce< T > | |
Csc::GrpArithmeticOrReduce< T > | |
Csc::GrpArithmeticXOrReduce< T > | |
Csc::GrpCompareReduce< T, BinaryPredicate > | |
Csc::GrpFunctionReduce< T > | |
Csc::GrpMaxReduce< T > | |
Csc::GrpMinReduce< T > | |
Csc::GrpProductReduce< T > | |
Csc::GrpSumReduce< T > | |
Csc::HundsFEMOSeeker | Finds the FEMO configuration that corresponds to the maximum multiplicity |
Csc::ignored_argument | |
Csc::Int2eV3::store_list | |
Csc::IntDescrFactory | |
Csc::IntEvalToOperSetType< IntEval > | |
Csc::IntEvalToOperSetType< TwoBodyInt > | |
Csc::IntEvalToOperSetType< TwoBodyThreeCenterInt > | |
Csc::IntEvalToOperSetType< TwoBodyTwoCenterInt > | |
Csc::intlist_struct | |
Csc::IntV3Arraydouble2 | |
Csc::IntV3Arraydouble3 | |
Csc::IntV3Arraydoublep2 | |
Csc::IntV3Arraydoublep3 | |
Csc::IntV3Arraydoublep4 | |
Csc::IntV3Arrayint3 | |
Csc::IntV3Arrayint4 | |
Csc::ip_cwk_stack_struct | |
Csc::ip_keyword_tree_list_struct | |
Csc::ip_keyword_tree_struct | |
Csc::ip_string_list_struct | |
Csc::IPV2 | |
Csc::IrreducibleRepresentation | Information associated with a particular irreducible representation of a point group |
►Csc::IsosurfaceGen | |
Csc::ImplicitSurfacePolygonizer | |
Csc::IterableBasisElementData< Iterator, ParentContainer > | |
Csc::KeyPermutation< n_indices, PermutedIndices > | |
Csc::KeySymmetry< Permutations > | |
Csc::Keyword | |
Csc::LAMBDA_CCSD_T1 | |
Csc::LAMBDA_CCSD_T2 | |
Csc::LAMBDA_CCSDPR12_T1 | |
Csc::LAMBDA_CCSDPR12_T2 | |
Csc::LazyTensor< T, DIM, ElementGenerator > | Tile of a DIM-order tensor that's "evaluated" when needed by calling ElementGenerator({i0, i1, i2, .... i_DIM-1}) |
Csc::libint2::Int2eCreator< Int2e > | |
Csc::Libint2StaticInterface | |
Csc::Libr12StaticInterface | |
Csc::LinKListGroup | |
Csc::LocalCLHFContribution | |
Csc::LocalCLHFEnergyContribution | |
Csc::LocalCLHFGradContribution | |
Csc::LocalCLKSContribution | |
Csc::LocalCLKSEnergyContribution | |
Csc::LocalHSOSContribution | |
Csc::LocalHSOSEnergyContribution | |
Csc::LocalHSOSGradContribution | |
Csc::LocalHSOSKSContribution | |
Csc::LocalHSOSKSEnergyContribution | |
Csc::LocalOSSContribution | |
Csc::LocalOSSEnergyContribution | |
Csc::LocalOSSGradContribution | |
Csc::LocalTCContribution | |
Csc::LocalTCEnergyContribution | |
Csc::LocalTCGradContribution | |
Csc::LocalUHFContribution | |
Csc::LocalUHFEnergyContribution | |
Csc::LocalUHFGradContribution | |
Csc::LocalUKSContribution | |
Csc::LocalUKSEnergyContribution | |
Csc::ManyBodyTensors::Apply_H0minusE0< sign > | Applies (H0 - E0) |
Csc::ManyBodyTensors::Apply_Identity< sign > | Tensor elements are <pq||rs> |
Csc::ManyBodyTensors::Apply_Inverse_H0minusE0< sign > | Applies (H0 - E0)^{-1}, e.g. MP2 T2 tensor elements are <ij||ab> /(e_i + e_j - e_a - e_b) |
Csc::ManyBodyTensors::Apply_Inverse_Sqrt_H0minusE0< sign > | Applies 1.0/sqrt(H0-E0) MP2 pseudo-T2 (S2) tensor elements are <ij||ab> /sqrt(|e_i + e_j - e_a - e_b|) such that MP2 pair energies are the diagonal elements of S2 * S2.t() |
Csc::mat3 | |
Csc::mat4 | |
Csc::math::Gaussian1D | Gaussian1D(k,x) = c x^k exp(-a*x^2) |
Csc::math::PowerExponential1D | PowerExponential1D(k,l,x) = c x^k exp(-a*x^l) |
Csc::math::Slater1D | Slater1D(k,x) = |
Csc::MemoryDataRequest | This is a help class used by ActiveMsgMemoryGrp |
Csc::MemoryDataRequestQueue | This is a help class used by ActiveMsgMemoryGrp |
Csc::MemoryGrpBuf< data_t > | The MemoryGrpBuf class provides access to pieces of the global shared memory that have been obtained with MemoryGrp |
Csc::MemoryIter | This iterates through data in a global array |
Csc::message_struct | |
Csc::MessageGrp::MessageHandle | |
Csc::MessageGrp::MessageInfo | |
Csc::meta::splat_types< T, C > | |
Csc::meta::splat_values< value_type, T, C > | |
Csc::MOIntsTransform | |
Csc::MOIntsTransform::StoreMethod | Describes the method of storing transformed MO integrals |
Csc::MOLDEN_ExternReadMOInfo | Reads MO information from a text MOLDEN file |
Csc::MolecularFormula | Used to calculate the molecular formula of a Molecule |
►Csc::MolecularOrbitalAttributes | MO is irrep, energy, occupation number |
Csc::MolecularSpinOrbitalAttributes | Same as MolecularOrbitalAttributes, plus spin |
Csc::MolecularOrbitalMask< Attribute, AttributeContainer, Compare > | Mask out first n MOs in the order defined by Compare. By default mask the n lowest-energy MOs |
Csc::MOPairIterFactory | This class produces MOPairIter objects |
Csc::MPIMessageGrp::MessageHandleData | |
Csc::MPQCIn | Converts MPQC simple input to object-oriented input |
Csc::MPQCIn::Basis | |
Csc::MPQCInDatum< T > | |
Csc::MPQCInit | This helper class simplifies initialization of MPQC |
Csc::MTensor< NDIM > | Tensor metadata is implicit; MTensor is Tensor + metadata |
Csc::MultiThreadTimer | |
Csc::NBodyIntIter | |
Csc::NCentersToIntDescr< NumCenters, NumParticles > | |
Csc::NCentersToIntDescr< 1, 1 > | |
Csc::NCentersToIntDescr< 2, 1 > | |
Csc::NCentersToIntDescr< 2, 2 > | |
Csc::NCentersToIntDescr< 3, 2 > | |
Csc::NCentersToIntDescr< 4, 2 > | |
Csc::OneBodyIntEvalType< NumCenters > | Returns the type of the evaluator for evaluating this set of two-body integrals |
Csc::OneBodyIntEvalType< 1 > | |
Csc::OneBodyIntEvalType< 2 > | |
Csc::OneBodyIntParamsType< Type > | Which parameter set needed to specify the operator set? |
Csc::OneBodyIntParamsType< OneBodyOperSet::ddphi > | |
Csc::OneBodyIntParamsType< OneBodyOperSet::dphi > | |
Csc::OneBodyIntParamsType< OneBodyOperSet::h > | |
Csc::OneBodyIntParamsType< OneBodyOperSet::mu > | |
Csc::OneBodyIntParamsType< OneBodyOperSet::p4 > | |
Csc::OneBodyIntParamsType< OneBodyOperSet::phi > | |
Csc::OneBodyIntParamsType< OneBodyOperSet::pVp > | |
Csc::OneBodyIntParamsType< OneBodyOperSet::q > | |
Csc::OneBodyIntParamsType< OneBodyOperSet::T > | |
Csc::OneBodyIntParamsType< OneBodyOperSet::V > | |
Csc::OneBodyIntTraits< NumCenters, Type > | Traits of a set of one-body integrals |
Csc::OneBodyIntType< NumCenters > | |
Csc::OneBodyIntType< 1 > | |
Csc::OneBodyIntType< 2 > | |
Csc::OneBodyOper | Describes one-body operators |
Csc::OneBodyOperSet | Describes sets of one-body operator |
Csc::OneBodyOperSetProperties< Type > | Describes sets of two-body operators ( |
Csc::OneBodyOperSetProperties< OneBodyOperSet::ddphi > | |
Csc::OneBodyOperSetProperties< OneBodyOperSet::dphi > | |
Csc::OneBodyOperSetProperties< OneBodyOperSet::h > | |
Csc::OneBodyOperSetProperties< OneBodyOperSet::mu > | |
Csc::OneBodyOperSetProperties< OneBodyOperSet::p4 > | |
Csc::OneBodyOperSetProperties< OneBodyOperSet::phi > | |
Csc::OneBodyOperSetProperties< OneBodyOperSet::pVp > | |
Csc::OneBodyOperSetProperties< OneBodyOperSet::q > | |
Csc::OneBodyOperSetProperties< OneBodyOperSet::S > | |
Csc::OneBodyOperSetProperties< OneBodyOperSet::T > | |
Csc::OneBodyOperSetProperties< OneBodyOperSet::V > | |
Csc::OptionalRefParameter< T > | |
Csc::OrderedShellList | |
Csc::Parameter< T > | |
Csc::ParentClass | Gives one parent class of a class |
Csc::ParentClasses | Gives a list of parent classes of a class |
Csc::ParsedDensityFittingKey | Parsed representation of a string key that represents fitting of a product of space1 and space2 into fspace |
Csc::ParsedOneBodyIntKey | Parsed representation of a string key that represents a set of one-body integrals |
Csc::ParsedOneBodyOperSetKey | Parsed representation of a string key that represents a one-body operator set (OneBodyOperSet + associated parameters) |
Csc::ParsedOrbitalSpaceKey | Parses keys of OrbitalSpace |
Csc::ParsedOrbitalSpaceKey::exception | |
Csc::ParsedTransformedOrbitalSpaceKey | Parses keys of a "transformed" OrbitalSpace |
Csc::ParsedTransformedOrbitalSpaceKey::exception | |
Csc::ParsedTwoBodyFourCenterIntKey | Parsed representation of a string key that represents a set of 4-center 2-body integrals |
Csc::ParsedTwoBodyMOIntsKeyInvolvesSpace< NumCenters > | |
Csc::ParsedTwoBodyMOIntsKeyInvolvesSpace< 2 > | |
Csc::ParsedTwoBodyMOIntsKeyInvolvesSpace< 3 > | |
Csc::ParsedTwoBodyMOIntsKeyInvolvesSpace< 4 > | |
Csc::ParsedTwoBodyOperSetKey | Parsed representation of a string key that represents a two-body operator set (TwoBodyOperSet + associated parameters) |
Csc::ParsedTwoBodyThreeCenterIntKey | Parsed representation of a string key that represents a set of 3-center 2-body integrals |
Csc::ParsedTwoBodyTwoCenterIntKey | Parsed representation of a string key that represents a set of 2-center 2-body integrals |
Csc::PipekMezeyLocalization | Performs a Pipek-Mezey orbital localization |
Csc::PointInputData | Contains data needed at each point by a DenFunctional |
Csc::PointInputData::SpinData | |
Csc::PointOutputData | Contains data generated at each point by a DenFunctional |
Csc::Pool | |
Csc::PoolData | |
Csc::prim_pair_t | |
Csc::property< ClassType, MemberType > | Helper class to connect a 'property' in a c++ class to getter/setter methods |
Csc::R12Technology::CorrParamCompare< IntParam > | Compares CorrelationParamaters corresponding to IntParam |
Csc::RangeCreator< T > | RangeCreator<T> is Functor which can be used up to n times to create objects of type T |
Csc::RangeLock | |
Csc::RangeLockItem | |
►Csc::RedundantCartesianIter | RedundantCartesianIter objects loop through all possible combinations of a given number of axes |
Csc::RedundantCartesianIterCCA | |
Csc::RedundantCartesianIterGAMESS | |
Csc::RedundantCartesianIterV3 | |
►Csc::RedundantCartesianSubIter | Like RedundantCartesianIter, except a, b, and c are fixed to a given value |
Csc::RedundantCartesianSubIterCCA | |
Csc::RedundantCartesianSubIterGAMESS | |
Csc::RedundantCartesianSubIterV3 | |
Csc::reentrant_auto_time_accumulator< DurationType, ClockType, AccumulateToType > | |
►Csc::RefBase | Provides a few utility routines common to all Ref template instantiations |
►Csc::Ref< DiagSCMatrix > | |
Csc::RefDiagSCMatrix | Smart pointer to an DiagSCMatrix specialization |
Csc::Ref< Impl > | |
Csc::Ref< IntegralStorer > | |
Csc::Ref< KeyValValue > | |
Csc::Ref< mpqc::TA::GEngineBase > | |
Csc::Ref< mpqc::TA::TiledBasisSet > | |
Csc::Ref< mpqc::World > | |
Csc::Ref< Params > | |
Csc::Ref< ParamsType > | |
Csc::Ref< sc::AccumH > | |
Csc::Ref< sc::AngularIntegrator > | |
Csc::Ref< sc::Appearance > | |
Csc::Ref< sc::ApproximatePairWriter > | |
Csc::Ref< sc::AssignedKeyVal > | |
Csc::Ref< sc::AtomInfo > | |
Csc::Ref< sc::BatchElectronDensity > | |
Csc::Ref< sc::BEMSolvent > | |
Csc::Ref< sc::CADFCLHF > | |
Csc::Ref< sc::ConsumableResources > | |
Csc::Ref< sc::Convergence > | |
Csc::Ref< sc::CoreIntsEngine::Engine > | |
Csc::Ref< sc::CuspConsistentGeminalCoefficient > | |
Csc::Ref< sc::DenFunctional > | |
Csc::Ref< sc::DenIntegrator > | |
Csc::Ref< sc::DensityFittingInfo > | |
Csc::Ref< sc::DensityFittingParams > | |
Csc::Ref< sc::DensityFittingRuntime > | |
Csc::Ref< sc::DescribedClass > | |
Csc::Ref< sc::DistArray4 > | |
Csc::Ref< sc::Edge > | |
Csc::Ref< sc::EfieldDotVectorData > | |
Csc::Ref< sc::ExternMOInfo > | |
Csc::Ref< sc::ExternPT2R12 > | |
Csc::Ref< sc::ExternSpinFreeRDMOne > | |
Csc::Ref< sc::FEMO > | |
Csc::Ref< sc::FJT > | |
Csc::Ref< sc::FockBlocks > | |
Csc::Ref< sc::FockBuild > | |
Csc::Ref< sc::FockBuildAM > | |
Csc::Ref< sc::FockBuildAMG > | |
Csc::Ref< sc::FockBuildMatrix > | |
Csc::Ref< sc::FockBuildOp > | |
Csc::Ref< sc::FockBuildRuntime > | |
Csc::Ref< sc::FockContribution > | |
Csc::Ref< sc::FockDistribution > | |
Csc::Ref< sc::Function > | |
Csc::Ref< sc::GaussianBasisSet > | |
Csc::Ref< sc::Grid > | |
Csc::Ref< sc::GTOInfo > | |
Csc::Ref< sc::HessianUpdate > | |
Csc::Ref< sc::Int1eLibint2 > | |
Csc::Ref< sc::Int1eV3 > | |
Csc::Ref< sc::Int2eLibint2 > | |
Csc::Ref< sc::Int2eV3 > | |
Csc::Ref< sc::IntCoor > | |
Csc::Ref< sc::IntCoorGen > | |
Csc::Ref< sc::Integral > | |
Csc::Ref< sc::IntegralLibint2 > | |
Csc::Ref< sc::IntegralSetDescr > | |
Csc::Ref< sc::IntegrationWeight > | |
Csc::Ref< sc::IntParams > | |
Csc::Ref< sc::IntParamsOrigin > | |
Csc::Ref< sc::KeyVal > | |
Csc::Ref< sc::KeyValValue > | |
Csc::Ref< sc::LineOpt > | |
Csc::Ref< sc::Log2Bounds > | |
Csc::Ref< sc::LSDACFunctional > | |
Csc::Ref< sc::MachineTopology > | |
Csc::Ref< sc::Material > | |
Csc::Ref< sc::MemoryGrp > | |
Csc::Ref< sc::MessageGrp > | |
Csc::Ref< sc::MOIntsRuntime > | |
Csc::Ref< sc::MOIntsTransformFactory > | |
Csc::Ref< sc::MolecularCoor > | |
Csc::Ref< sc::MolecularEnergy > | |
Csc::Ref< sc::MolecularFrequencies > | |
Csc::Ref< sc::MolecularGradient > | |
Csc::Ref< sc::MolecularHessian > | |
Csc::Ref< sc::Molecule > | |
Csc::Ref< sc::MoleculeColorizer > | |
Csc::Ref< sc::MP2R12Energy > | |
Csc::Ref< sc::OBWfnRDMTwo > | |
Csc::Ref< sc::OneBodyDerivInt > | |
Csc::Ref< sc::OneBodyInt > | |
Csc::Ref< sc::OneBodyIntIter > | |
Csc::Ref< sc::OneBodyWavefunction > | |
Csc::Ref< sc::OrbitalSpace > | |
Csc::Ref< sc::OrderedOrbitalSpace > | |
Csc::Ref< sc::OverlapOrthog > | |
Csc::Ref< sc::ParamsRegistry > | |
Csc::Ref< sc::PetiteList > | |
Csc::Ref< sc::PointChargeData > | |
Csc::Ref< sc::PointGroup > | |
Csc::Ref< sc::PopulatedOrbitalSpace > | |
Csc::Ref< sc::PrimPairsLibint2 > | |
Csc::Ref< sc::PsiExEnv > | |
Csc::Ref< sc::PsiFile11 > | |
Csc::Ref< sc::PsiInput > | |
Csc::Ref< sc::PsiRASCI > | |
Csc::Ref< sc::PsiSCF > | |
Csc::Ref< sc::PsiWavefunction > | |
Csc::Ref< sc::PT2R12 > | |
Csc::Ref< sc::R12Amplitudes > | |
Csc::Ref< sc::R12EnergyIntermediates > | |
Csc::Ref< sc::R12IntEval > | |
Csc::Ref< sc::R12Technology > | |
Csc::Ref< sc::R12Technology::CorrelationFactor > | |
Csc::Ref< sc::R12Technology::GeminalDescriptor > | |
Csc::Ref< sc::R12Technology::R12Ansatz > | |
Csc::Ref< sc::R12WavefunctionWorld > | |
Csc::Ref< sc::RadialIntegrator > | |
Csc::Ref< sc::RDM > | |
Csc::Ref< sc::RDM< One > > | |
Csc::Ref< sc::RDM< Two > > | |
Csc::Ref< sc::RefWavefunction > | |
Csc::Ref< sc::RegionTimer > | |
Csc::Ref< sc::Registry > | |
Csc::Ref< sc::RenderedMolecule > | |
Csc::Ref< sc::RenderedObject > | |
Csc::Ref< sc::SavableState > | |
Csc::Ref< sc::SCBlockInfo > | |
Csc::Ref< sc::SCExtrapData > | |
Csc::Ref< sc::SCExtrapError > | |
Csc::Ref< sc::SCF > | |
Csc::Ref< sc::SCMatrixBlock > | |
Csc::Ref< sc::SCMatrixBlockList > | |
Csc::Ref< sc::SCMatrixDiagBlock > | |
Csc::Ref< sc::SCMatrixKit > | |
Csc::Ref< sc::SCMatrixLTriBlock > | |
Csc::Ref< sc::SCMatrixRectBlock > | |
Csc::Ref< sc::SCMatrixSubblockIter > | |
Csc::Ref< sc::SCVectorSimpleBlock > | |
Csc::Ref< sc::SelfConsistentExtrapolation > | |
Csc::Ref< sc::SetIntCoor > | |
Csc::Ref< sc::Shape > | |
Csc::Ref< sc::ShellPairsLibint2 > | |
Csc::Ref< sc::sma2::Data > | |
Csc::Ref< sc::sma2::PairMapping > | |
Csc::Ref< sc::SOBasis > | |
Csc::Ref< sc::SpinFreeRDM< One > > | |
Csc::Ref< sc::SpinFreeRDM< Two > > | |
Csc::Ref< sc::StateRecv > | |
Csc::Ref< sc::StateSend > | |
Csc::Ref< sc::SymmSCMatrix > | |
Csc::Ref< sc::Tensor > | |
Csc::Ref< sc::TensorIndexRangeIterator > | |
Csc::Ref< sc::ThreadGrp > | |
Csc::Ref< sc::ThreadLock > | |
Csc::Ref< sc::Transform > | |
Csc::Ref< sc::Triangle > | |
Csc::Ref< sc::TriangleIntegrator > | |
Csc::Ref< sc::TriangulatedImplicitSurface > | |
Csc::Ref< sc::TriangulatedSurface > | |
Csc::Ref< sc::TriInterpCoef > | |
Csc::Ref< sc::TwoBodyDerivInt > | |
Csc::Ref< sc::TwoBodyGrid > | |
Csc::Ref< sc::TwoBodyInt > | |
Csc::Ref< sc::TwoBodyMOIntsRuntime > | |
Csc::Ref< sc::TwoBodyMOIntsRuntimeUnion23 > | |
Csc::Ref< sc::TwoBodyMOIntsTransform > | |
Csc::Ref< sc::TwoBodyOperSetDescr > | |
Csc::Ref< sc::TwoBodyThreeCenterInt > | |
Csc::Ref< sc::TwoBodyThreeCenterMOIntsTransform_ijR > | |
Csc::Ref< sc::TwoBodyTwoCenterInt > | |
Csc::Ref< sc::TwoBodyTwoCenterIntIter > | |
Csc::Ref< sc::Units > | |
Csc::Ref< sc::Vertex > | |
Csc::Ref< sc::Volume > | |
Csc::Ref< sc::Wavefunction > | |
Csc::Ref< sc::WavefunctionWorld > | |
Csc::Ref< sc::XMLWritable > | |
Csc::Ref< sc::XMLWriter > | |
►Csc::Ref< SCDimension > | |
Csc::RefSCDimension | Smart pointer to an SCDimension specialization |
►Csc::Ref< SCMatrix > | |
Csc::RefSCMatrix | Smart pointer to an SCMatrix specialization |
►Csc::Ref< SCVector > | |
Csc::RefSCVector | Smart pointer to an SCVector specialization |
►Csc::Ref< SymmSCMatrix > | |
Csc::RefSymmSCMatrix | Smart pointer to an SCSymmSCMatrix specialization |
Csc::Ref< TwoBodyIntEval > | |
Csc::Ref< T > | A template class that maintains references counts |
►Csc::RefCount | The base class for all reference counted objects |
►Csc::IntegralSetDescr< OneBodyIntType< NumCenters >::value > | |
Csc::OneBodyNCenterIntDescr< NumCenters, OneBodyIntSet > | Implements descriptors for various two-body evaluators |
►Csc::IntegralSetDescr< TwoBodyIntType< NumCenters >::value > | |
Csc::TwoBodyNCenterIntDescr< NumCenters, TwoBodyIntSet > | Implements descriptors for various two-body evaluators |
Csc::CCR12_Info | CCR12_Info is the compilation of members that are used in CC and CC-R12 methods |
Csc::CCR12_Triples | |
Csc::CCSD_PT | |
►Csc::CCSD_Sub_R12 | CCSD_Sub_R12 is the base class for some (2)R12 methods |
Csc::CCSD_Sub_Bar_R12 | |
Csc::CCSD_Sub_Full_R12 | |
Csc::CCSD_SUB_R12_LEFT | |
Csc::CCSD_SUB_R12_RIGHT | |
Csc::CoreIntsEngine< _Engine >::Engine | |
Csc::CorrelationTable | Correlation table between two point groups |
Csc::CuspConsistentGeminalCoefficient | Computes fixed coefficients determined according to the cusp conditions for geminal (r12-dependent) functions that have been normalized so that coefficient of r12 in Taylor expansion around r12=0 is 1 |
►Csc::DescribedClass | Classes which need runtime information about themselves and their relationship to other classes can virtually inherit from DescribedClass |
►Cmpqc::TA::GEngineBase | |
Cmpqc::TA::ClDFGEngine | |
Cmpqc::World | World is a wrapper around madness::World |
►Csc::ActiveMessageGrp | ActiveMessageGrp provides an implemention of active messages that sends objects derived from ActiveMessage to remote processes and causes their run member to be executed there |
Csc::FockBuildAMG | |
►Csc::AnimatedObject | |
Csc::MolFreqAnimate | |
Csc::Appearance | |
Csc::ApproximatePairWriter | |
Csc::BEMSolvent | |
►Csc::DescribedClassProxy | Classes deriving from this are used to generate objects of DescribedClass type |
Csc::SavableStateProxy | |
Csc::DescribedXMLWritable | |
►Csc::DiagSCMatrix | The SymmSCMatrix class is the abstract base class for diagonal double valued matrices |
Csc::BlockedDiagSCMatrix | Blocked DiagSCMatrix |
Csc::DistDiagSCMatrix | Distributed DiagSCMatrix |
Csc::LocalDiagSCMatrix | Local DiagSCMatrix |
Csc::ReplDiagSCMatrix | Replicated DiagSCMatrix |
Csc::ExternMOInfo | Reads MO information from a text file Note that the MO ordering in the external file may not be the same as in MPQC For example, irreducible representations may be ordered differently in different programs Thus MOs will be reordered to be consistent with MPQC rules, and a map from the native to MPQC representation will be provided so that other files produced by the external program can be interpreted |
►Csc::FileGrp | The FileGrp abstract class provides a way of accessing distributed file in a parallel machine |
Csc::ProcFileGrp | The ProcFileGrp concrete class provides an implementation of FileGrp for a single processor |
►Csc::GaussianShell | A shell of Gaussian functions |
Csc::GaussianBasisSet::Shell | Shell is a GaussianShell that is part of GaussianBasisSet, i.e. has a center on which it's centered |
►Csc::GlobalMsgIter | |
Csc::HypercubeGMI | |
Csc::Grid | Defines a finite regular Carthesian grid |
►Csc::MachineTopology | |
Csc::HypercubeTopology | |
Csc::Material | |
►Csc::MemoryGrp | The MemoryGrp abstract class provides a way of accessing distributed memory in a parallel machine |
Csc::MemoryGrpRegion | The MemoryGrpRegion is a MemoryGrp proxy to a region of a MemoryGrp |
►Csc::MsgMemoryGrp | A MsgMemoryGrp that initializes its data using a messagegrp |
►Csc::ActiveMsgMemoryGrp | The ActiveMsgMemoryGrp abstract class specializes the MsgMemoryGrp class |
Csc::MTMPIMemoryGrp | This MemoryGrp class requires a MT-safe MPI implementation |
►Csc::RDMAMemoryGrp | The RDMAMemoryGrp abstract class specializes the MsgMemoryGrp class |
Csc::ARMCIMemoryGrp | The ARMCIMemoryGrp concrete class provides an implementation of MsgMemoryGrp |
Csc::ShmMemoryGrp | The ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp |
Csc::ProcMemoryGrp | The ProcMemoryGrp concrete class provides an implementation of MemoryGrp for a single processor |
►Csc::MessageGrp | The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine |
Csc::MPIMessageGrp | Concrete implementation of MessageGrp that uses the MPI 1 library |
Csc::ProcMessageGrp | ProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node |
►Csc::MoleculeColorizer | |
Csc::AtomProximityColorizer | |
Csc::DensityColorizer | |
Csc::GradDensityColorizer | |
Csc::PsiExEnv | PsiExEnv specifies a Psi execution environment |
►Csc::RegionTimer | Used to record the time spent in a section of code |
Csc::ParallelRegionTimer | This is a parallel-away derivative of RegionTimer |
►Csc::Render | |
►Csc::FileRender | |
Csc::OOGLRender | |
►Csc::RenderedObject | |
►Csc::RenderedMolecule | |
Csc::RenderedBallMolecule | |
Csc::RenderedMolecularSurface | |
Csc::RenderedStickMolecule | |
Csc::RenderedObjectSet | |
Csc::RenderedPolygons | |
Csc::RenderedPolylines | |
Csc::RenderedSphere | |
►Csc::Runnable | DescribedClass with a pure virtual run member |
Csc::ETraIn | Class ETraIn evaluates transfer and overlap matrix in the basis of monomer SCF wave functions |
Csc::TestRunnable | |
►Csc::WriteGrid | The abstract WriteGrid class provides an interface for writing the value of a scalar function evaluated at a given set of grid points to a file |
Csc::WriteElectronDensity | Writes the electron density at user defined grid points to the standard output or to a separate file |
Csc::WriteElectrostaticPotential | Writes the electrostatic potential at user defined grid points to the standard output or to a separate file |
Csc::WriteOrbital | Writes an orbital at user defined grid points to the standard output or to a separate file |
Csc::WriteMolden | |
►Csc::WriteVectorGrid | WriteVectorGrid provides an interface for writing the value of a vector function evaluated at a given set of grid points to a file (compare to WriteGrid) |
Csc::WriteBasisGrid | |
Csc::WriteOrbitals | Writes orbitals at user defined grid points to the standard output or to a separate file |
Csc::XMLWriter | |
►Csc::SavableState | Base class for objects that can save/restore state |
Csc::RDM< One > | |
Csc::RDM< Two > | |
Csc::RDMCumulant< Two > | |
►Csc::AccumH | AccumH computes additions to the one body Hamiltonian |
Csc::AccumHNull | This specialization of AccumH does nothing |
Csc::BEMSolventH | This specialization of AccumH computes the contribution to the energy and one body Hamiltonian from a solvent using a polarizable continuum model |
Csc::SumAccumH | This specialization of AccumHNull does nothing |
►Csc::ActiveMessage | Derivatives of ActiveMessage can be constructed in one process and executed in another by using ActiveMessageGrp |
Csc::ActiveMessageEcho | This is an ActiveMessage derivative used for testing |
Csc::FockBuildAM | |
►Csc::AngularIntegrator | An abstract base class for angular integrators |
Csc::GaussLegendreAngularIntegrator | An implementation of an angular integrator using the Gauss-Legendre weights and grid points |
Csc::LebedevLaikovIntegrator | An implementation of a Lebedev angular integrator |
Csc::AtomInfo | Information about atoms |
Csc::ConsumableResources | ConsumableResources keeps track of consumable resources (memory, disk) |
►Csc::Convergence | Used by the optimizer to determine when an optimization is converged |
Csc::MolEnergyConvergence | |
Csc::Debugger | Describes what should be done when a catastrophic error causes unexpected program termination |
►Csc::DenFunctional | An abstract base class for density functionals |
Csc::AM05Functional | Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional |
Csc::Becke88XFunctional | Implements Becke's 1988 exchange functional |
Csc::G96XFunctional | Implements the Gill 1996 (G96) exchange functional |
►Csc::LSDACFunctional | An abstract base class for local correlation functionals |
Csc::PW92LCFunctional | Implements the PW92 local (LSDA) correlation term |
Csc::PZ81LCFunctional | Implements the PZ81 local (LSDA) correlation functional |
►Csc::VWNLCFunctional | An abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are derived |
Csc::VWN1LCFunctional | The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair) |
Csc::VWN2LCFunctional | The VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and Nusair) |
Csc::VWN3LCFunctional | The VWN3LCFunctional computes energies and densities using the VWN3 local correlation term (from Vosko, Wilk, and Nusair) |
Csc::VWN4LCFunctional | The VWN4LCFunctional computes energies and densities using the VWN4 local correlation term (from Vosko, Wilk, and Nusair) |
Csc::VWN5LCFunctional | The VWN5LCFunctional computes energies and densities using the VWN5 local correlation term (from Vosko, Wilk, and Nusair) |
Csc::LYPCFunctional | Implements the Lee, Yang, and Parr functional |
Csc::mPW91XFunctional | Implements a modified 1991 Perdew-Wang exchange functional |
Csc::NElFunctional | The NElFunctional computes the number of electrons |
Csc::NewP86CFunctional | |
Csc::P86CFunctional | Implements the Perdew 1986 (P86) correlation functional |
Csc::PBECFunctional | Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional |
Csc::PBEXFunctional | Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional |
Csc::PW86XFunctional | Implements the Perdew-Wang 1986 (PW86) Exchange functional |
Csc::PW91CFunctional | The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional |
Csc::PW91XFunctional | The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional |
Csc::SlaterXFunctional | Implements the Slater exchange functional |
►Csc::SumDenFunctional | The SumDenFunctional computes energies and densities using the a sum of energy density functions method |
Csc::StdDenFunctional | Used to construct the standard density functionals |
Csc::XalphaFunctional | Implements the Xalpha exchange functional |
►Csc::DenIntegrator | An abstract base class for integrating the electron density |
Csc::RadialAngularIntegrator | An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator |
►Csc::DensityFitting | Decomposition by density fitting with respect to some kernel |
Csc::PermutedDensityFitting | Computes density fitting for |ij) density from fitting of |ji) DensityFitting |
Csc::TransformedDensityFitting | Computes density fitting for |ij) density from fitting of |iq) DensityFitting where q is the AO space supporting j |
Csc::DensityFittingInfo | This class encapsulates objects needed to perform density fitting of a 4-center integral |
Csc::DensityFittingParams | DensityFittingParams defines parameters used by DensityFittingRuntime and other runtime components to compute density fitting objects |
Csc::DensityFittingRuntime | Smart runtime support for managing DensityFitting objects |
►Csc::DistArray4 | DistArray4 contains a set of one or more distributed dense 4-index arrays |
Csc::DistArray4_MemoryGrp | DistArray4_MemoryGrp handles transformed integrals held in memory by MemoryGrp |
►Csc::DistArray4_MPIIOFile | DistArray4_MPIIOFile handles transformed integrals stored in a binary file accessed through MPI-IO |
Csc::DistArray4_MPIIOFile_Ind | DistArray4_MPIIOFile_Ind handles transformed integrals stored in a binary file accessed through MPI-IO individual I/O routines |
Csc::DistArray4_Node0File | DistArray4_Node0File handles transformed integrals stored in file on node 0 (file is a usual POSIX binary file) |
Csc::DummySavableState | Useful as a dummy template argument |
Csc::FockBuildRuntime | Build Fock matrices using some combination of FockBuilder objects |
Csc::FockDistribution | FockDistribution is a factory for constructing the desired FockDist specialization |
Csc::Function | Abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point |
►Csc::GaussianBasisSet | Used describe a basis set composed of atomic gaussian orbitals |
Cmpqc::TA::TiledBasisSet | TiledBasisSet is a GaussianBasisSet in which basis functions/shells are grouped into tiles ("blocks") |
Csc::CartesianBasisSet | CartesianBasisSet is obtained from the parent basis by converting spherical harmonic shells to cartesian counterparts |
Csc::LSelectBasisSet | Used to select shells by angular momentum from a mother basis |
Csc::SplitBasisSet | Used to split a basis set's contractions into multiple shells |
Csc::UncontractedBasisSet | Used to form uncontracted Gaussian basis sets |
Csc::UnionBasisSet | UnionBasisSet constructs a union of two GaussianBasisSet objects |
►Csc::HessianUpdate | The HessianUpdate abstract class is used to specify a hessian update scheme |
►Csc::DFPUpdate | Used to specify a Davidson, Fletcher, and Powell hessian update scheme |
Csc::BFGSUpdate | The DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb, and Shanno hessian update scheme |
Csc::PowellUpdate | Used to specify a Powell hessian update |
►Csc::IntCoor | The IntCoor abstract class describes an internal coordinate of a molecule |
►Csc::SimpleCo | The SimpleCo abstract class describes a simple internal coordinate of a molecule |
Csc::BendSimpleCo | Describes an bend internal coordinate of a molecule |
Csc::LinIPSimpleCo | Describes an in-plane component of a linear bend internal coordinate of a molecule |
Csc::LinOPSimpleCo | Describes an out-of-plane component of a linear bend internal coordinate of a molecule |
Csc::OutSimpleCo | |
Csc::ScaledTorsSimpleCo | Describes an scaled torsion internal coordinate of a molecule |
Csc::StreSimpleCo | Describes an stretch internal coordinate of a molecule |
Csc::TorsSimpleCo | Describes an torsion internal coordinate of a molecule |
Csc::SumIntCoor | SumIntCoor is used to construct linear combinations of internal coordinates |
Csc::IntCoorGen | IntCoorGen generates a set of simple internal coordinates for a molecule |
►Csc::Integral | The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals |
Csc::IntegralLibint2 | IntegralLibint2 computes integrals between Gaussian basis functions |
Csc::IntegralV3 | IntegralV3 computes integrals between Gaussian basis functions |
►Csc::IntegrationWeight | An abstract base class for computing grid weights |
Csc::BeckeIntegrationWeight | Implements Becke's integration weight scheme |
►Csc::IntParams | This class passes optional operator parameters |
Csc::IntParamsG12 | Used to pass params to Integral::g12() |
Csc::IntParamsOrigin | Passes params to Integral::dipole() and other factory methods which need r information |
Csc::IntParamsVoid | Passes params to Integral::electron_repulsion() and other factory methods which do not need parameters |
►Csc::mbptr12::TwoParticleContraction | TwoParticleContraction contracts nrow-by-ncol bra- or ket-blocks of two 2-particle tensors i.e |
Csc::mbptr12::ABS_OBS_Contraction | ABS_OBS_Contraction contracts 2 square nobs-by-nobs blocks for the ABS approach |
Csc::mbptr12::CABS_OBS_Contraction | CABS_OBS_Contraction contracts 2 square nobs-by-nobs blocks for the CABS approach |
Csc::mbptr12::Direct_Contraction | Direct_Contraction is a straight scalar (dot) product of 2 rectangular blocks, scaled by scale |
Csc::MOIntsRuntime | MOIntsRuntime provides runtime support for computing 1-body and 2-body (2-, 3-, and 4-center) MO-basis integrals (with or without density fitting) |
Csc::MOIntsTransformFactory | MOIntsTransformFactory is a factory that produces MOIntsTransform objects |
►Csc::MolecularCoor | The MolecularCoor abstract class describes the coordinate system used to describe a molecule |
Csc::CartMolecularCoor | Implements Cartesian coordinates in a way suitable for use in geometry optimizations |
►Csc::IntMolecularCoor | The IntMolecularCoor abstract class describes a molecule's coordinates in terms of internal coordinates |
Csc::RedundMolecularCoor | Redundant set of simple internal coordinates |
Csc::SymmMolecularCoor | Derives from IntMolecularCoor |
Csc::MolecularFrequencies | Used to compute the molecular frequencies and thermodynamic information |
►Csc::MolecularGradient | MolecularGradient is an abstract class that computes a molecule's first derivatives of the energy with respect to changes in the nuclear coordinates |
Csc::FinDispMolecularGradient | Computes the molecular gradient by finite differences of energies |
►Csc::MolecularHessian | MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates |
Csc::DiagMolecularHessian | DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix |
Csc::FinDispMolecularHessian | Computes the molecular hessian by finite displacements of gradients (or, if not available, energies) |
Csc::GuessMolecularHessian | GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates |
Csc::ReadMolecularHessian | ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file |
►Csc::Molecule | Information about molecules |
Csc::MolecularFragment | MolecularFragment is a Molecule that is a fragment of another Molecule object |
►Csc::MP2R12Energy | Class MP2R12Energy is the object that computes and maintains MP2-R12 energies |
Csc::MP2R12Energy_Diag | The class MP2R12Energy_Diag is an implementation of MP2R12Energy that supports Ten-no's diagonal orbital-invariant ansatz for closed and open-shells |
Csc::MP2R12Energy_SpinOrbital | The class MP2R12Energy_SpinOrbital is the original implementation of MP2R12Energy It supports only the standard orbital-invariant ansatz and the full set of features of R12Technology |
►Csc::Optimize | Abstract base class for classes that find the extreme points of Function's |
Csc::EFCOpt | Implements eigenvector following as described by Baker in J |
Csc::GDIISOpt | |
►Csc::LineOpt | The LineOpt abstract class is used to perform one dimensional optimizations |
Csc::Backtrack | Implements backtrack line search algorithm |
Csc::MCSearch | This performs line searches with cubic steps |
Csc::NewtonOpt | Implements Newton method |
Csc::QNewtonOpt | The QNewtonOpt implements a quasi-Newton optimization scheme |
Csc::SteepestDescentOpt | |
►Csc::OrbitalSpace | Class OrbitalSpace describes a range of orbitals that are linear combinations of Gaussian basis functions (e.g |
Csc::AtomicOrbitalSpace | This is an OrbitalSpace describing a set of atomic orbitals |
Csc::EmptyOrbitalSpace | This is an empty OrbitalSpace |
Csc::MaskedOrbitalSpace | This is an OrbitalSpace produced from an existing one by masking out some Orbitals |
Csc::NonblockedOrbitalSpace | This is an OrbitalSpace produced from an existing one by getting rid of the blocking |
Csc::OrbitalSpaceUnion | This is a union of two OrbitalSpaces s1 and s2 |
Csc::OrderedOrbitalSpace< Order > | This is an OrbitalSpace ordered according to the Order type |
Csc::OrderedSpinOrbitalSpace< Order > | Same as OrderedOrbitalSpace, except for spin-orbitals |
Csc::OverlapOrthog | This class computes the orthogonalizing transform for a basis set |
Csc::PointGroup | Really a place holder for a CharacterTable |
Csc::PopulatedOrbitalSpace | PopulatedOrbitalSpace is an OrbitalSpace populated with a density |
Csc::R12EnergyIntermediates | The class R12EnergyIntermediates is the front-end to R12 intermediates |
Csc::R12IntEval | R12IntEval is the top-level class which computes intermediates occuring in R12 theories |
Csc::R12Technology | R12Technology describes technical features of the R12 approach |
Csc::R12Technology::R12Ansatz | R12Ansatz specifies the manner in which the R12 geminals are constructed |
Csc::R12WavefunctionWorld | Class R12WavefunctionWorld describes the environment of a Wavefunction implementing an R12 method |
►Csc::RadialIntegrator | An abstract base class for radial integrators |
Csc::EulerMaclaurinRadialIntegrator | An implementation of a radial integrator using the Euler-Maclaurin weights and grid points |
Csc::RDM< R > | RDM<R> is a reduced density matrix of rank R |
Csc::RDMCumulant< R > | RDMCumulant<R> is a reduced density matrix cumulant of rank R |
►Csc::RefWavefunction | RefWavefunction represents the reference wave function (or, more generally, a state) used as a starting point for the introduction of electron correlation |
Csc::Extern_RefWavefunction | RefWavefunction specialization that is not an adaptor to a Wavefunction object |
Csc::PsiRASCI_RefWavefunction | RefWavefunction specialization for a general restricted-active-space multiconfiguration wave function |
Csc::PsiSCF_RefWavefunction | RefWavefunction specialization initialized with a PsiSCF wave function |
Csc::SD_RefWavefunction | RefWavefunction specialization for a single-determinant wave function |
Csc::SCBlockInfo | SCBlockInfo contains blocking information for the SCDimension class |
Csc::SCDimension | Used to determine the size and blocking of matrices |
►Csc::SCElementOp | Objects of class SCElementOp are used to perform operations on the elements of matrices |
►Csc::BlockedSCElementOp | |
►Csc::LevelShift | |
Csc::ALevelShift | |
Csc::BLevelShift | |
Csc::OneBodyIntOp | |
Csc::SCElementAccumulateDiagSCMatrix | |
Csc::SCElementAccumulateSCMatrix | |
Csc::SCElementAccumulateSCVector | |
Csc::SCElementAccumulateSymmSCMatrix | |
Csc::SCElementAssign | |
Csc::SCElementDot | |
Csc::SCElementFindExtremum< BinaryPredicate, IterationRanges > | Searches each range in IterationRanges for element i so that there is no element j in that Range for which Op(i,j) == true |
Csc::SCElementInvert | |
Csc::SCElementKNorm | Computes k-norm of matrix |
Csc::SCElementMaxAbs | |
Csc::SCElementMinAbs | |
Csc::SCElementRandomize | |
Csc::SCElementScale | |
Csc::SCElementScaleDiagonal | |
Csc::SCElementShiftDiagonal | |
Csc::SCElementSquareRoot | |
Csc::SCElementSum | |
Csc::TwoBodyTwoCenterIntOp | The 2-body analog of OneBodyIntOp |
Csc::TwoBodyTwoCenterIntOp | The 2-body analog of OneBodyIntOp |
►Csc::SCElementOp2 | Very similar to the SCElementOp class except that pairs of blocks are treated simultaneously |
►Csc::BlockedSCElementOp2 | |
►Csc::AccumEffectiveH | |
Csc::GSGeneralEffH | |
Csc::GSHighSpinEffH | |
Csc::PsiEffH | |
Csc::TestEffH | |
Csc::MOLagrangian | |
Csc::SCElementDAXPY | Does |
Csc::SCElementDestructiveProduct | Does |
Csc::SCElementScalarProduct | Evaluates |
Csc::SCFEnergy | |
►Csc::SCElementOp3 | Very similar to the SCElementOp class except that a triplet of blocks is treated simultaneously |
Csc::BlockedSCElementOp3 | |
Csc::OneBody3IntOp | |
►Csc::SCExtrapData | SCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation |
Csc::sma2::Array24SCExtrapData | This permits an Array<2> and an Array<4> to be used with SelfConsistentExtrapolation derivatives |
Csc::sma2::Array2SCExtrapData | This permits Array<2>'s to be used with SelfConsistentExtrapolation derivatives |
Csc::sma2::Array4SCExtrapData | This permits Array<4>'s to be used with SelfConsistentExtrapolation derivatives |
Csc::sma2::Array6SCExtrapData | This permits Array<6>'s to be used with SelfConsistentExtrapolation derivatives |
Csc::SymmSCMatrix2SCExtrapData | |
Csc::SymmSCMatrix4SCExtrapData | |
Csc::SymmSCMatrixNSCExtrapData | |
Csc::SymmSCMatrixSCExtrapData | |
Csc::TensorExtrapData | |
►Csc::SCExtrapError | SCExtrapError holds the error data needed by SelfConsistentExtrapolation |
Csc::sma2::Array24SCExtrapError | This permits an Array<2> and an Array<4> to be used with SelfConsistentExtrapolation derivatives |
Csc::sma2::Array2SCExtrapError | This permits Array<2>'s to be used with SelfConsistentExtrapolation derivatives |
Csc::sma2::Array4SCExtrapError | This permits Array<4>'s to be used with SelfConsistentExtrapolation derivatives |
Csc::sma2::Array6SCExtrapError | This permits Array<6>'s to be used with SelfConsistentExtrapolation derivatives |
Csc::SymmSCMatrixSCExtrapError | |
Csc::TensorExtrapError | |
►Csc::SCMatrixBlock | SCMatrixBlock is the base clase for all types of blocks that comprise matrices and vectors |
Csc::SCMatrixDiagBlock | The SCMatrixDiagBlock describes a diagonal piece of a matrix |
Csc::SCMatrixDiagSubBlock | The SCMatrixDiagSubBlock describes a diagonal subblock of a matrix |
Csc::SCMatrixLTriBlock | The SCMatrixLTriBlock describes a triangular piece of a matrix |
Csc::SCMatrixLTriSubBlock | The SCMatrixLTriSubBlock describes a triangular subblock of a matrix |
Csc::SCMatrixRectBlock | The SCMatrixRectBlock describes a rectangular piece of a matrix |
Csc::SCMatrixRectSubBlock | The SCMatrixRectSubBlock describes a rectangular piece of a matrix |
Csc::SCVectorSimpleBlock | The SCVectorSimpleBlock describes a piece of a vector |
Csc::SCVectorSimpleSubBlock | The SCVectorSimpleSubBlock describes a subblock of a vector |
Csc::SCMatrixBlockList | |
►Csc::SelfConsistentExtrapolation | The SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a self consistent solution, such as, |
Csc::DIIS | DIIS extrapolation |
Csc::SetIntCoor | Describes a set of internal coordinates |
Csc::ShellPairsLibint2 | ShellPairsLibint2 contains primitive pair data for all shell pairs formed from a pair of basis sets |
Csc::SpinFreeRDM< R > | SpinFreeRDM<R> is a spin-free reduced density matrix of rank R |
Csc::TwoBodyGrid | Class TwoBodyGrid describes a set of coordinates of 2 particles |
Csc::TwoBodyMOIntsRuntime< NumCenters > | Smart runtime support for computing MO-basis integrals |
Csc::TwoBodyMOIntsRuntimeUnion23 | TwoBodyMOIntsRuntimeUnion23 packages 2-center and 3-center runtimes; it also keeps track of 2-center matrix inverses |
►Csc::TwoBodyMOIntsTransform | TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation |
Csc::TwoBodyMOIntsTransform_ijxy | TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation |
Csc::TwoBodyMOIntsTransform_ikjy | TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation |
Csc::TwoBodyMOIntsTransform_iRjS | TwoBodyMOIntsTransform_iRjS computes (iR|jS), or <ij|RS> integrals, where R and S are atomic orbitals, using parallel integral-direct AO->MO transformation |
Csc::TwoBodyMOIntsTransform_ixjy | TwoBodyMOIntsTransform_ixjy computes (ix|jy) integrals using parallel integrals-direct AO->MO transformation |
Csc::TwoBodyMOIntsTransform_ixjy_df | TwoBodyMOIntsTransform_ixjy_df computes (ix|jy) integrals using parallel integral-direct density-fitting |
►Csc::TwoBodyThreeCenterMOIntsTransform | TwoBodyThreeCenterMOIntsTransform computes (xy|z) integrals, using parallel integral-direct AO->MO transformation |
►Csc::TwoBodyThreeCenterMOIntsTransform_ijR | TwoBodyThreeCenterMOIntsTransform_ijR computes (ij|R) integrals, where R are atomic orbitals, using parallel integral-direct AO->MO transformation |
Csc::TwoBodyThreeCenterMOIntsTransform_ijR_using_iqR | TwoBodyThreeCenterMOIntsTransform_ijR computes (ij|R) integrals, where R are atomic orbitals, using (iq|R) integrals |
Csc::Units | Used to perform unit conversions |
Csc::WavefunctionWorld | Class WavefunctionWorld describes the environment of a Wavefunction |
Csc::SpinFreeRDM< One > | |
Csc::SpinFreeRDM< Two > | |
Csc::SCFIterationLogger | |
►Csc::SCMatrix | Abstract base class for general double valued n by m matrices |
Csc::BlockedSCMatrix | Blocked SCMatrix |
Csc::DistSCMatrix | Distributed SCMatrix |
Csc::LocalSCMatrix | |
Csc::ReplSCMatrix | |
►Csc::SCMatrixKit | The SCMatrixKit abstract class acts as a factory for producing matrices |
Csc::BlockedSCMatrixKit | BlockedSCMatrixKit is a SCMatrixKit that produces blocked matrices |
Csc::DistSCMatrixKit | The DistSCMatrixKit produces matrices that work in a many processor environment |
Csc::LocalSCMatrixKit | The LocalSCMatrixKit produces matrices that work in a single processor environment |
Csc::ReplSCMatrixKit | The ReplSCMatrixKit produces matrices that work in a many processor environment |
►Csc::SCVector | Abstract base class for double valued vectors |
Csc::BlockedSCVector | |
Csc::DistSCVector | |
Csc::LocalSCVector | |
Csc::ReplSCVector | |
►Csc::StateIn | |
►Csc::MsgStateBufRecv | The MsgStateBufRecv is an abstract base class that buffers objects sent through a MessageGrp |
Csc::BcastStateInBin | BcastStateBin reads a file in written by StateInBin on node 0 and broadcasts it to all nodes so state can be simultaneously restored on all nodes |
►Csc::MsgStateRecv | The MsgStateRecv is an abstract base class that receives objects from nodes in a MessageGrp |
Csc::BcastStateRecv | BcastStateRecv does the receive part of a broadcast of an object to all nodes |
Csc::StateRecv | StateRecv is a concrete specialization of MsgStateRecv that does the receive part of point to point communication in a MessageGrp |
►Csc::StateInFile | |
Csc::StateInBin | |
Csc::StateInText | |
►Csc::StateOut | |
►Csc::MsgStateSend | The MsgStateSend is an abstract base class that sends objects to nodes in a MessageGrp |
Csc::BcastStateSend | BcastStateSend does the send part of a broadcast of an object to all nodes |
Csc::StateSend | StateSend is a concrete specialization of MsgStateSend that does the send part of point to point communication in a MessageGrp |
►Csc::StateOutFile | |
Csc::StateOutBin | |
Csc::StateOutText | |
►Csc::SymmSCMatrix | Abstract base class for symmetric double valued matrices |
Csc::BlockedSymmSCMatrix | Blocked SymmSCMatrix |
Csc::DistSymmSCMatrix | Distributed SymmSCMatrix |
Csc::LocalSymmSCMatrix | Local SymmSCMatrix |
Csc::ReplSymmSCMatrix | Replicated SymmSCMatrix |
►Csc::ThreadGrp | The ThreadGrp abstract class provides a means to manage separate threads of control |
Csc::ProcThreadGrp | Privides a concrete thread group appropriate for an environment where there is only one thread |
Csc::PthreadThreadGrp | Privides a concrete thread group appropriate for an environment where pthreads is available |
Csc::PumaThreadGrp | Privides a concrete thread group appropriate for the intel teraflops machine |
Csc::Transform | |
►Csc::TriangleIntegrator | |
Csc::GaussTriangleIntegrator | |
►Csc::TriangulatedSurface | |
Csc::TriangulatedImplicitSurface | |
Csc::Edge | |
Csc::EfieldDotVectorData | |
Csc::FEMO | Describes a simple the free-electron molecular orbital model that can be used to guess the lowest-energy orbital configuration |
►Csc::Fjt | Evaluates the Boys function F_j(T) |
Csc::FJT | "Old" intv3 code from Curt Computes F_j(T) using 6-th order Taylor interpolation |
Csc::Taylor_Fjt | Uses Taylor interpolation of up to 8-th order to compute the Boys function |
Csc::FockBlocks | |
Csc::FockBuild | Works with the FockBuildThread class to generate Fock matrices for both closed shell and open shell methods |
►Csc::FockBuildMatrix | |
Csc::DistFockBuildMatrix | |
Csc::ReplFockBuildMatrix | |
Csc::FockBuildOp | |
►Csc::FockContribution | |
►Csc::GenericFockContribution | Much of the infrastructure needed by FockContribution specializations |
Csc::CLHFContribution | Computes components of the Fock matrix necessary for closed-shell calculations (i.e |
Csc::HSOSHFContribution | Computes components of the Fock matrix necessary for high-spin open-shell calculations (e.g |
►Csc::FockDist | |
►Csc::FockDistDynamic | |
Csc::FockDistDynamic2 | |
Csc::FockDistDynamic4 | |
►Csc::FockDistStatic | |
Csc::FockDistStatic2 | |
Csc::FockDistStatic4 | |
Csc::GaussianBasisSetMap | A heavy-duty map from one GaussianBasisSet to another GaussianBasisSet |
►Csc::GPetiteList2 | This class is an abstract base to a generalized 2-index petite list |
Csc::GenericPetiteList2< C2 > | This class provides a generalized 2-index petite list |
►Csc::GPetiteList4 | This class is an abstract base to a generalized four index petite list |
Csc::GenericPetiteList4< C4 > | This class provides a generalized four index petite list |
Csc::GTOInfo | Provides precomputed information about Gaussian basis functions |
►Csc::IndexRangeIterator< NDIM > | This is an abstract range of indices |
Csc::TensorIndexRangeIterator< NDIM > | TensorIndexRangeIterator is a direct product of shell ranges for each center |
Csc::Int1eLibint2 | Int1eLibint2 is used by OneBodyIntLibint2 and OneBodyDerivIntLibint2 to implement IntegralLibint2 |
Csc::Int1eV3 | Int1eV3 is a class wrapper for the one body part of the C language IntV3 library |
►Csc::Int2eLibint2 | Int2eLibint2 is an interface to various specializations of two-electron integral evaluators implemented in Libint2 |
Csc::G12NCLibint2 | G12NCLibint2 is a specialization of Int2eLibint2 that computes two-electron integrals specific to explicitly correlated methods which use Gaussian geminals (formulation without commutators) |
Csc::GRTLibint2 | GRTLibint2 is a specialization of Int2eLibint2 that computes two-electron integrals specific to linear R12 methods |
Csc::Int2eV3 | Int2eV3 is a class wrapper for the two body part of the C language IntV3 library |
Csc::IntegralSetDescr< IntEval > | IntegralSetDescr contains all information necessary to construct an IntEval object that computes a particular set of integrals using an Integral factory |
►Csc::KeyVal | |
Csc::AggregateKeyVal | |
Csc::AssignedKeyVal | |
Csc::PrefixKeyVal | |
►Csc::StringKeyVal | |
Csc::ParsedKeyVal | |
►Csc::KeyValValue | Represents the value of a keyword |
Csc::KeyValValueboolean | Represents a boolean value |
Csc::KeyValValuechar | Represents a char value |
Csc::KeyValValuedouble | Represents a double value |
Csc::KeyValValuefloat | Represents a float value |
Csc::KeyValValueint | Represents an int value |
Csc::KeyValValuelong | Represents a long value |
Csc::KeyValValuepchar | Represents a pointer to char value (deprecated, use KeyValValuestring) |
Csc::KeyValValueRefDescribedClass | Represents a Ref<DescribedClass> value |
Csc::KeyValValuesize | Represents a size_t value |
Csc::KeyValValuestring | Represents a std::string value |
►Csc::Log2Bounds | Computes log2 bounds |
Csc::BoundsLibint2< Int2e > | Computes log2 bounds for a particular Int2e evaluator |
►Csc::MOPairIter | MOPairIter gives the ordering of orbital pairs |
►Csc::SpatialMOPairIter | SpatialMOPairIter gives the ordering of pairs of spatial orbitals |
Csc::SpatialMOPairIter_eq | SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same space |
Csc::SpatialMOPairIter_neq | SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces |
Csc::SpinMOPairIter | SpinMOPairIter iterates over pairs of spinorbitals |
►Csc::MP2R12EnergyUtil_base | Class MP2R12EnergyUtil_base is the abstract interface to utility functions used by MP2R12Energy derivatives |
Csc::MP2R12EnergyUtil_Nondiag | |
►Csc::MP2R12EnergyUtil_Diag | |
Csc::MP2R12EnergyUtil_Diag_DifferentSpin | Class MP2R12EnergyUtil provides some misc functions to operate on (blocked) ijxy and xyxy matrices |
Csc::MP2R12EnergyUtil_Diag_SameSpin | |
Csc::NBodyIntEval | This is an abstract base type for classes that compute integrals of general N-body operators described by OperDescr |
►Csc::NonlinearTransform | Transforms between two nonlinear coordinate systems |
Csc::IdentityTransform | The IdentityTransform is a special case of NonlinearTransform were no transformation takes place |
►Csc::OneBodyDerivInt | OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals |
Csc::OneBodyDerivIntV3 | This implements one body derivative integrals in the IntV3 library |
Csc::OneBodyFockMatrixBuilder< bra_eq_ket > | Builds the one-body part of the Fock matrix in AO basis |
►Csc::OneBodyInt | OneBodyInt is an abstract base class for objects that compute integrals between two basis functions |
Csc::DipoleIntV3 | |
Csc::EfieldDotVectorIntV3 | |
Csc::EfieldIntV3 | |
Csc::OneBodyIntLibint2 | This implements most one body integrals in the Libint2 library |
Csc::OneBodyIntV3 | This implements most one body integrals in the IntV3 library |
Csc::PointChargeIntV3 | |
►Csc::OneBodyIntIter | |
Csc::SymmOneBodyIntIter | Iterator over symmetry unique shell pairs |
Csc::OneBodyOneCenterDerivInt | OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center |
►Csc::OneBodyOneCenterInt | OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions |
Csc::OneBodyOneCenterWrapper | |
Csc::OneBodyOperSetDescr | Runtime version of OneBodyOperSetProperties |
Csc::OneBodySODerivInt | OneBodySODerivInt computes two-center one-electron integrals in a symmetry-adapted basis |
Csc::OneBodySOInt | OneBodySOInt computes two-center one-electron integrals in a symmetry-adapted basis |
►Csc::OperatorDescr | For an operator (e.g |
Csc::OneBodyOperDescr | Describes permutational properties (hermiticity) of one-body operators |
Csc::TwoBodyOperDescr | Describes permutational properties (hermiticity, Bose/Fermi) of a two-body operator |
Csc::ParamsRegistry | This is a singleton registry that holds IntParams objects |
Csc::Parenthesis2q | |
Csc::Parenthesis2t | |
►Csc::Parenthesis2tNum | PTNum is the base class for the numerator in various (2)T/(2)Q models |
Csc::CCSD_2Q_LEFT | |
Csc::CCSD_2Q_RIGHT | |
Csc::CCSD_2T_LEFT | |
Csc::CCSD_2T_PR12_RIGHT | |
Csc::CCSD_2T_R12_LEFT | |
Csc::CCSD_2T_RIGHT | |
Csc::PetiteList | PetiteList is a petite list (see Dupuis & King, IJQC 11,613,(1977) ) that can be used for constructing symmetry-adapted basis functions (`‘symmetry orbitals’', SO for short) as well as transforming operators and functions from AO to SO basis, and vice versa |
Csc::PointChargeData | |
Csc::PrimPairsLibint2 | PrimPairsLibint2 contains primitive pair data |
Csc::PsiChkpt | PsiChkpt know to read data from Psi checkpoint file and convert it to conform to the representations expected in MPQC |
Csc::PsiFile11 | PsiFile11 is a Psi gradient file |
Csc::PsiInput | PsiInput is a Psi input file |
►Csc::PTNum | PTNum is the base class for the numerator in various (T) models |
Csc::CCSD_PT_LEFT | |
Csc::CCSD_PT_RIGHT | |
Csc::CCSD_R12_PT_RIGHT | |
Csc::R12Amplitudes | R12Amplitudes gives the amplitudes of some R12-ansatz-related terms in wave function |
►Csc::R12Technology::CorrelationFactor | CorrelationFactor is a set of one or more two-particle functions of the interparticle distance |
Csc::R12Technology::G12CorrelationFactor | G12CorrelationFactor stands for Gaussian geminals correlation factor, usable with methods that require commutator integrals |
Csc::R12Technology::G12NCCorrelationFactor | G12NCCorrelationFactor stands for Gaussian geminals correlation factor, usable with methods that do not require commutator integrals; this is more for temporary tests or quick implementation |
Csc::R12Technology::NullCorrelationFactor | NullCorrelationFactor stands for no correlation factor; only for test |
Csc::R12Technology::R12CorrelationFactor | R12CorrelationFactor stands for no correlation factor |
Csc::R12Technology::GeminalDescriptor | |
Csc::R12Technology::GeminalDescriptorFactory | |
Csc::RDM< Zero > | This specialization is needed to make RDM<R>::rdm_m_1() work |
Csc::Registry< Key, Value, CreationPolicy, KeyEqual, ValueEqual > | Registry wraps std::map and can be policy-configured to act as a Singleton or a regular object |
►Csc::SCMatrixSubblockIter | Objects of class SCMatrixSubblockIter are used to iterate through the blocks of a matrix |
Csc::SCMatrixCompositeSubblockIter | |
Csc::SCMatrixJointSubblockIter | |
►Csc::SCMatrixListSubblockIter | |
Csc::DistSCMatrixListSubblockIter | |
Csc::ReplSCMatrixListSubblockIter | |
Csc::SCMatrixNullSubblockIter | |
Csc::SCMatrixSimpleSubblockIter | |
Csc::ShellExtent | |
Csc::sma2::Data | Data holds the values for each block |
Csc::sma2::PairMapping | Distributes pairs of indices among the processes |
Csc::SOBasis | A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis |
Csc::SpinFreeRDM< Zero > | This specialization is needed to make SpinFreeRDM<R>::rdm_m_1() work |
Csc::Tensor | |
Csc::ThreadLock | The ThreadLock abstract class provides mutex locks to be used in conjunction with ThreadGrp's |
Csc::Triangle | |
Csc::TriInterpCoef | |
►Csc::TwoBodyDerivInt | This is an abstract base type for classes that compute geometric derivatives of the integrals involving two electrons and four basis functions |
Csc::TwoBodyDerivIntLibint2 | This implements electron repulsion derivative integrals in the IntV3 library |
Csc::TwoBodyDerivIntV3 | This implements electron repulsion derivative integrals in the IntV3 library |
Csc::TwoBodyFockMatrixBuilder< bra_eq_ket > | Builds the two-body part of the Fock matrix in AO basis using integral-direct algorithm |
Csc::TwoBodyFockMatrixDFBuilder | Builds the two-body part of the Fock matrix in AO basis using DF-based algorithm |
Csc::TwoBodyFockMatrixTransformBuilder | Builds the two-body part of the Fock matrix in MO basis using AO->MO transforms |
►Csc::TwoBodyInt | This is an abstract base type for classes that compute integrals involving two electrons and 2 functions per electron |
Csc::TwoBodyIntLibint2 | This implements 4-center two-electron integrals in the IntLibint2 library |
Csc::TwoBodyIntV3 | This implements electron repulsion integrals in the IntV3 library |
►Csc::TwoBodyIntBatch< NumCenters > | This is an abstract base type for classes that compute integrals involving two electrons and 2 functions per electron |
Csc::TwoBodyIntBatchGeneric< NumCenters > | This is a generic implementation of TwoBodyIntBatch in terms of a TwoBodyInt |
Csc::TwoBodyIntEval | This is an abstract base type for classes that compute integrals involving two electrons and 2 functions per electron |
Csc::TwoBodyOperSetDescr | Describes sets of two-body operator |
Csc::TwoBodySODerivInt | TwoBodySODerivInt computes four-center two-electron derivative integrals in a symmetry-adapted basis |
Csc::TwoBodySOInt | TwoBodySOInt computes four-center two-electron integrals in a symmetry-adapted basis |
Csc::TwoBodyTensorInfo | Provides information about the type of a two body tensor |
Csc::TwoBodyThreeCenterDerivInt | This is an abstract base type for classes that compute three centers integrals involving two electrons |
►Csc::TwoBodyThreeCenterInt | This is an abstract base type for classes that compute integrals involving two electrons in three Gaussian functions |
Csc::TwoBodyThreeCenterIntLibint2 | This implements 3-center 2-body integrals in the IntLibint2 library |
Csc::TwoBodyThreeCenterIntV3 | This implements electron repulsion integrals involving three centers in the IntV3 library |
Csc::TwoBodyTwoCenterDerivInt | This is an abstract base type for classes that compute two centers integrals involving two electrons |
►Csc::TwoBodyTwoCenterInt | This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions |
Csc::TwoBodyTwoCenterIntLibint2 | This implements 2-center 2-body integrals in the IntLibint2 library |
Csc::TwoBodyTwoCenterIntV3 | This implements electron repulsion integrals involving two centers in the IntV3 library |
►Csc::TwoBodyTwoCenterIntIter | |
Csc::SymmTwoBodyTwoCenterIntIter | Iterator over symmetry unique shell pairs |
Csc::TwoBodyTwoCenterIntIter | |
Csc::Vertex | |
►Csc::X | |
Csc::Y | |
►Csc::XMLWritable | |
Csc::DescribedXMLWritable | |
Csc::SCFIterationData | |
Csc::SCFIterationLogger | |
Csc::RefObjectEqual< T, EqualTo > | This functor can be used as a binary predicate for standard algorithms |
Csc::RefSymmSCMatrixEqual | This functor compares RefSymmSCMatrix objects |
Csc::RefWavefunctionFactory | This factory produces the RefWavefunction that corresponds to the type of ref object |
►Csc::ResultInfo | This is a base class for all of Compute's result types |
Csc::Result< TAMatrix > | |
►Csc::AccResultInfo | This is like ResultInfo but the accuracy with which a result was computed as well as the desired accuracy are stored |
Csc::AccResult< ElemTAEigenSystem > | |
Csc::AccResult< RefDiagSCMatrix > | |
Csc::AccResult< RefSCMatrix > | |
Csc::AccResult< RefSCVector > | |
Csc::AccResult< RefSymmSCMatrix > | |
Csc::NCAccResult< double > | |
Csc::AccResult< T > | This associates a result datum with an accuracy |
Csc::NCAccResult< T > | This associates a result non-class datum with an accuracy |
Csc::SSAccResult< T > | This associates a result datum with an accuracy |
Csc::NCResult< T > | This is similar to Result, but can be used with non-class types |
Csc::Result< T > | Result are members of Compute specializations that keep track of whether or not a particular result should be computed or if it has already been computed |
Csc::SCElement | |
Csc::SCFormIO | This utility class is used to print only on node 0 and to provide attractive indentation of output |
Csc::SCMatrix3 | |
►Csc::SCMatrixBlockIter | Used to described iterates that loop through the elements in a block |
Csc::SCMatrixDiagBlockIter | |
Csc::SCMatrixDiagSubBlockIter | |
Csc::SCMatrixLTriBlockIter | |
Csc::SCMatrixLTriSubBlockIter | |
Csc::SCMatrixRectBlockIter | |
Csc::SCMatrixRectSubBlockIter | |
Csc::SCVectorSimpleBlockIter | |
Csc::SCVectorSimpleSubBlockIter | |
Csc::SCMatrixBlockListIter | |
Csc::SCMatrixBlockListLink | |
Csc::SCMatrixdouble | |
Csc::SCMatrixIterationRanges | |
Csc::scprintf | This class allows printf -like output to be sent to an ostream |
Csc::SCVector3 | 3-element version of SCVector |
Csc::SCVectordouble | |
Csc::ShellBlockData< Range > | |
Csc::ShellBlockIterator< range_type > | |
Csc::ShellBlockSkeleton< Range > | |
Csc::ShellIndexWithValue | Binds an integer index + real annotation, e.g. Shell index + associated operator norm |
Csc::ShellPairIter | |
Csc::ShellPairLibint2 | ShellPairLibint2 is an interface to PrimPairsLibint2 |
Csc::ShellQuartetIter | |
Csc::ShellRotation | Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system |
Csc::SingleReference_R12Intermediates< T > | SingleReference_R12Intermediates computes R12/F12 intermediates using MPQC3 runtime |
Csc::sma2::Array< N > | Implements a block sparse tensor |
►Csc::sma2::BlockDistrib< N > | Provides information about how blocks are distributed onto processes |
Csc::sma2::CompleteBlockDistrib< N > | Distribute blocks round-robin among processes using one or more index values |
Csc::sma2::PairBlockDistrib< N > | An implementation of BlockDistrib using PairMapping |
Csc::sma2::BlockInfo< N > | BlockInfo stores info about a block of data |
Csc::sma2::BlockInfo< 0 > | |
Csc::sma2::BlockInfo< 3 > | |
Csc::sma2::BlockInfo< 4 > | |
Csc::sma2::BlockIter< N > | BlockIter loops through the all the indices within a block |
Csc::sma2::BlockIter< 0 > | Blocksize == 0 specialization of BlockIter |
Csc::sma2::ContractPart< N > | Represents an array and symbolic indices in a contraction |
Csc::sma2::ContractProd< Nl, Nr > | Represents a pairs of contracted array and their symbolic indices |
Csc::sma2::ContractUnion< Nl, Nr > | |
Csc::sma2::DivOperation | |
Csc::sma2::Index | An Index is used in the symbolic notation for contractions |
Csc::sma2::IndexList | An IndexList is a vector of indices |
Csc::sma2::IndexListLess< N > | Functor for determining if one IndexList is less than another |
Csc::sma2::IndicesLess< N > | Functor for comparing a block's indices |
Csc::sma2::IndicesLess< 0 > | Functor for comparing a block's indices |
Csc::sma2::Range | An Range represent a set of integers, [0, N) |
Csc::sma2::RepackScheme< NC, NA, NB > | Determine the cost of repacking arrays for a contraction |
Csc::sma2::SumOperation | |
Csc::sma2::triplet< T1, T2, T3 > | Stores a triplet of data |
Csc::SO | |
Csc::SO_block | |
Csc::SOTransform | SOTransform maintains a list of AO shells that are be used to compute the SO |
Csc::SOTransformFunction | SOTransformShell describes how an AO function contributes to an SO function in a particular SO shell |
Csc::SOTransformShell | SOTransformShell maintains a list of AO functions contribute to an SO function in a particular SO shell |
►Csc::SphericalTransform | This is a base class for a container for a sparse Cartesian to solid harmonic basis function transformation |
►Csc::ISphericalTransform | This describes a solid harmonic to Cartesian transform |
Csc::ISphericalTransformLibint2 | |
Csc::ISphericalTransformV3 | |
Csc::SphericalTransformLibint2 | |
Csc::SphericalTransformV3 | |
►Csc::SphericalTransformComponent | This is a base class for a container for a component of a sparse Cartesian to solid harmonic basis function transformation |
Csc::SphericalTransformComponentLibint2 | |
Csc::SphericalTransformComponentV3 | |
Csc::SphericalTransformIter | This iterates through the components of a SphericalTransform |
Csc::Stack< T > | |
Csc::StateClassData | |
Csc::StateInData | |
Csc::StateOutData | |
Csc::StringReplacementListIterator< FString, R, GenerateStrings > | Iterates over strings obtained by rank R replecement from a given string |
Csc::SymmetryMOOrder | Order by symmetry first, then by energy, then by occ num |
Csc::SymmetryOperation | 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection |
Csc::SymmSCMatrixdouble | |
Csc::SymRep | N dimensional matrix representation of a symmetry operation, such as a rotation or reflection |
►Csc::Thread | The Thread abstract class defines an interface which must be implemented by classes wishing to be run as threads |
Csc::ActiveMessageThread | This is a help class that is used by ActiveMessageGrp |
Csc::CSGrad34Qbtr | |
Csc::CSGradErep12Qtr | |
Csc::CSGradS2PDM | |
►Csc::FockBuildThread | Used to actually build the Fock matrix |
Csc::FockBuildThread_F11_P11 | The FockBuildThread class is used to actually build the Fock matrix |
Csc::FockBuildThread_F12_P33 | This is used to build the Fock matrix when none of the basis sets are equivalent |
►Csc::GBuild< T > | |
Csc::LocalGBuild< T > | |
Csc::LocalLBGBuild< T > | |
Csc::HSOSV1Erep1Qtr | |
►Csc::TBGrad< T > | |
Csc::LocalTBGrad< T > | |
Csc::TwoBodyMOIntsTransform_123Inds | |
Csc::TwoBodyMOIntsTransform_12Inds | |
Csc::TwoBodyMOIntsTransform_13Inds | |
Csc::ThreadLockHolder | Acquire a lock on creation and release it on destruction |
Csc::ThreadReplicated< Container, Merger > | |
Csc::ThreadTimer | |
►Csc::time_accumulator_factory< DurationType, ClockType, AccumulateToType > | |
Csc::reentrant_time_accumulator_factory< DurationType, ClockType, AccumulateToType, max_n_thread_estimate > | |
Csc::TimedRegion | TimedRegion is a helper class for RegionTimer |
Csc::Timer | Uses RegionTimer to time intervals in an exception safe manner |
Csc::TimerHolder | |
Csc::tr1::array::array< T, N > | Array idential to C++0X arrays |
Csc::tr1::array::array< T, 0 > | |
►Csc::TranslateData | Generic data translation |
Csc::TranslateDataByteSwap | Data translation to an external representation with bytes swapped |
Csc::TranslateDataIn | Convert data from other formats |
Csc::TranslateDataOut | Convert data to other formats |
Csc::TriangulatedSurfaceIntegrator | |
Csc::TriInterpCoefKey | |
Csc::tristate_less< T > | |
Csc::TwoBodyIntEvalType< NumCenters > | Returns the type of the evaluator for evaluating this set of two-body integrals |
Csc::TwoBodyIntEvalType< 2 > | |
Csc::TwoBodyIntEvalType< 3 > | |
Csc::TwoBodyIntEvalType< 4 > | |
►Csc::TwoBodyIntIter | |
Csc::SymmTwoBodyIntIter | Iterator over symmetry unique shell quartets |
Csc::TwoBodyIntLayout | Describes the physical layout of the integrals in TwoBodyIntsAcc |
Csc::TwoBodyIntParamsType< Type > | Which parameter set needed to specify the operator set? |
Csc::TwoBodyIntParamsType< TwoBodyOperSet::DeltaFunction > | |
Csc::TwoBodyIntParamsType< TwoBodyOperSet::ERI > | |
Csc::TwoBodyIntParamsType< TwoBodyOperSet::G12 > | |
Csc::TwoBodyIntParamsType< TwoBodyOperSet::G12_T1_G12 > | |
Csc::TwoBodyIntParamsType< TwoBodyOperSet::G12DKH > | |
Csc::TwoBodyIntParamsType< TwoBodyOperSet::G12NC > | |
Csc::TwoBodyIntParamsType< TwoBodyOperSet::R12 > | |
Csc::TwoBodyIntParamsType< TwoBodyOperSet::R12_0_G12 > | |
Csc::TwoBodyIntParamsType< TwoBodyOperSet::R12_m1_G12 > | |
Csc::TwoBodyIntShape | Describes types of integrals of 2-body operators |
Csc::TwoBodyIntTraits< NumCenters, Type > | Traits of a set of two-body integrals |
Csc::TwoBodyIntType< NumCenters > | |
Csc::TwoBodyIntType< 2 > | |
Csc::TwoBodyIntType< 3 > | |
Csc::TwoBodyIntType< 4 > | |
Csc::TwoBodyMOIntsTransform::MOSpaces | Predefined enumerated type for the MO spaces |
Csc::TwoBodyOper | Describes two-body operators |
Csc::TwoBodyOperSet | Known two-body operator sets |
Csc::TwoBodyOperSetProperties< Type > | Describes sets of two-body operators ( |
Csc::TwoBodyOperSetProperties< TwoBodyOperSet::DeltaFunction > | |
Csc::TwoBodyOperSetProperties< TwoBodyOperSet::ERI > | |
Csc::TwoBodyOperSetProperties< TwoBodyOperSet::G12 > | |
Csc::TwoBodyOperSetProperties< TwoBodyOperSet::G12_T1_G12 > | |
Csc::TwoBodyOperSetProperties< TwoBodyOperSet::G12DKH > | |
Csc::TwoBodyOperSetProperties< TwoBodyOperSet::G12NC > | |
Csc::TwoBodyOperSetProperties< TwoBodyOperSet::R12 > | |
Csc::TwoBodyOperSetProperties< TwoBodyOperSet::R12_0_G12 > | |
Csc::TwoBodyOperSetProperties< TwoBodyOperSet::R12_m1_G12 > | |
Csc::type_info_key | |
Csc::UsedData | |
Csc::vec2 | |
Csc::vec3 | |
Csc::vec4 | |
Csc::WriteVectorGrid::DimensionMap | |
Csc::XMLDataStream< T, deallocate_when_destroyed > | |
Csc::XMLDataStreamTranslator< T > | |
Csc::XMLReadable | |
Csc::XMLReader | |
CShellBlockIterator< range_type > | |
CShellBlockIterator< range_type >::Skeleton | |
►CShellBlockIterator< Iterable > | |
CIterableBasisElementData< Iterator, ShellBlockIterator< Iterable > > | |
Csc::ShellBlockSkeleton< ShellRange > | |
►Cmpqc::ci::Space< Any > | |
Cmpqc::ci::Subspace< Any > | A subspace specialization that "discard" the spin parameter |
►Cmpqc::ci::Space< mpqc::ci::Spin > | |
Cmpqc::ci::Subspace< mpqc::ci::Spin > | |
Csc::Stack< sc::Ref< sc::Appearance > > | |
Csc::Stack< sc::Ref< sc::Material > > | |
Csc::Stack< sc::Ref< sc::Transform > > | |
►Cbinary_function | |
Csc::abs_greater< T > | |
Csc::abs_less< T > | Useful comparison functions |
Csc::expressions::trace_tensor2_op< ArgType, Transpose > | |
Csc::SCElementBinaryPredicateAdapter< BinaryPredicate > | Adapts a binary predicate that acts on SCElement::value_type |
►Cstd::bitset< Bits > | STL class |
Csc::FermionOccupationNBitString< Ns > | "dense" string represents occupancies of a set of Ns states by a fixed-width bitstring |
Csc::ParticleHoleOrbitalAttributes | Describes particle-hole attributes of orbitals |
►Cstd::exception | STL class |
Cmpqc::Exception | MPQC exception class |
►Cstd::logic_error | STL class |
Csc::CannotConstructMap | |
Csc::Registry< Key, Value, CreationPolicy, KeyEqual, ValueEqual >::not_found | |
►Cstd::runtime_error | STL class |
►Csc::Exception | This is a std::exception specialization that records information about where an exception took place |
►Csc::SCException | This is a sc::Exception specialization that keeps track of the ClassDesc for the MPQC object from which it is thrown, and optional sc::Debugger::Backtrace object |
Cmpqc::TensorDimensionsException | |
Cmpqc::TensorIndexException | |
Cmpqc::TensorRangeException | |
►Csc::AlgorithmException | This exception is thrown whenever a problem with an algorithm is encountered |
Csc::MaxIterExceeded | This is thrown when an iterative algorithm attempts to use more iterations than allowed |
Csc::ToleranceExceeded | This is thrown when when some tolerance is exceeded |
Csc::AssertionFailed | This is thrown when an assertion fails |
Csc::InputError | This is thrown when invalid input is provided |
Csc::LimitExceeded< T > | This is thrown when a limit is exceeded |
►Csc::ProgrammingError | This is thrown when a situations arises that should be impossible |
Csc::FeatureNotImplemented | This is thrown when an attempt is made to use a feature that is not yet implemented |
►Csc::SystemException | This is thrown when a system problem occurs |
Csc::FileOperationFailed | This is thrown when an operation on a file fails |
Csc::MemAllocFailed | This is thrown when a memory allocation fails |
Csc::SyscallFailed | This is thrown when an system call fails with an errno |
Cstd::hash< sc::FermionOccupationBlockString > | Specialization of std::hash for sc::FermionOccupationBlockString |
Cstd::hash< sc::FermionOccupationDBitString > | Specialization of std::hash for sc::FermionOccupationDBitString |
Cstd::hash< sc::FermionOccupationNBitString< Ns > > | Specialization of std::hash for sc::FermionOccupationNBitString |
►Cunary_function | |
Csc::expressions::diag_tensor2_op< ArgType, Transpose > | |
Csc::ThreadReplicated< std::vector< double > > | |
Csc::ThreadReplicated< std::vector< std::tuple< int, int, int > > > | |
►CTie | |
Cmpqc::detail::Tensor::integral_tie< Tie > | Index tie wrapper |
Cmpqc::detail::Tensor::range_tie< Tie > | Range tie wrapper |
CTiledArray::expressions::TensorExpression< typename > | |
►CTuple | |
Cmpqc::range::tie< Tuple > | Boost::tuple tie wrapper |