| sc::AccResult< T > | This associates a result datum with an accuracy |
| sc::AccResultInfo | This is like ResultInfo but the accuracy with which a result was computed as well as the desired accuracy are stored |
| sc::AccumEffectiveH | |
| sc::AccumH | |
| sc::AccumHNull | |
| sc::ActiveMsgMemoryGrp | The ActiveMsgMemoryGrp abstract class specializes the MsgMemoryGrp class |
| sc::AggregateKeyVal | This takes several KeyVal objects and makes them look like one KeyVal object |
| sc::ALevelShift | |
| sc::AlgorithmException | This exception is thrown whenever a problem with an algorithm is encountered |
| sc::AngularIntegrator | An abstract base class for angular integrators |
| sc::AnimatedObject | |
| sc::Appearance | |
| sc::ARMCIMemoryGrp | The ARMCIMemoryGrp concrete class provides an implementation of MsgMemoryGrp |
| sc::AssignedKeyVal | This class allows keyval associations to be set up by the program, rather than determined by an external file |
| sc::AtomInfo | Information about atoms |
| sc::AtomProximityColorizer | |
| sc::auto_vec< T > | The auto_vec class functions much like auto_ptr, except it contains references to arrays |
| sc::AVLMap< K, T > | |
| sc::AVLMapNode< K, T > | |
| sc::AVLSet< K > | |
| sc::Backtrack | |
| sc::BasisFileSet | |
| sc::BatchElectronDensity | This a more highly optimized than ElectronDensity since everything is precomputed |
| sc::BcastState | This creates and forwards/retrieves data from either a BcastStateRecv or a BcastStateSend depending on the value of the argument to constructor |
| sc::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 |
| sc::BcastStateRecv | BcastStateRecv does the receive part of a broadcast of an object to all nodes |
| sc::BcastStateSend | BcastStateSend does the send part of a broadcast of an object to all nodes |
| sc::Becke88XFunctional | Implements Becke's 1988 exchange functional |
| sc::BeckeIntegrationWeight | Implements Becke's integration weight scheme |
| sc::BEMSolvent | |
| sc::BEMSolventH | |
| sc::BendSimpleCo | Describes an bend internal coordinate of a molecule |
| sc::BFGSUpdate | The DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb, and Shanno hessian update scheme |
| sc::BiggestContribs | |
| sc::BitArrayLTri | |
| sc::BLevelShift | |
| sc::BlockedDiagSCMatrix | |
| sc::BlockedSCElementOp | |
| sc::BlockedSCElementOp2 | |
| sc::BlockedSCElementOp3 | |
| sc::BlockedSCMatrix | |
| sc::BlockedSCMatrixKit | |
| sc::BlockedSCVector | |
| sc::BlockedSymmSCMatrix | |
| sc::BuildIntV3 | |
| sc::canonical_aaaa | If the shell loop structure has 8 fold symmetry, then this should be used as the template argument to GPetite4 |
| sc::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 GPetite4 |
| sc::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 GPetite4 |
| sc::canonical_abcd | If the shell loop structure has no symmetry, then this should be used as the template argument to GPetite4 |
| sc::CartesianIter | CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integrals specialization |
| sc::CartesianIterCCA | |
| MPQC::CartesianIterCCA | |
| sc::CartesianIterCints | |
| sc::CartesianIterV3 | |
| sc::CartMolecularCoor | Implements Cartesian coordinates in a way suitable for use in geometry optimizations |
| sc::CCAEnv | Handles embedded CCA frameworks |
| sc::CharacterTable | Workable character table for all of the non-cubic point groups |
| MPQC::Chemistry_Molecule_impl | Symbol "MPQC.Chemistry_Molecule" (version 0.2) |
| MPQC::Chemistry_MoleculeViewer_impl | Symbol "MPQC.Chemistry_MoleculeViewer" (version 0.2) |
| MPQC::Chemistry_QC_Model_impl | Symbol "MPQC.Chemistry_QC_Model" (version 0.2) |
| MPQC::Chemistry_QC_ModelFactory_impl | Symbol "MPQC.Chemistry_QC_ModelFactory" (version 0.2) |
| MPQC::ChemistryOpt_CoordinateModel_impl | Symbol "MPQC.ChemistryOpt_CoordinateModel" (version 0.2) |
| sc::ClassDesc | This class is used to contain information about classes |
| sc::CLHF | CLHF is a Hartree-Fock specialization of CLSCF |
| sc::CLKS | This provides a Kohn-Sham implementation for closed-shell systems |
| sc::CLSCF | Base for classes implementing a self-consistent procedure for closed-shell molecules |
| sc::Color | |
| sc::commbuf_struct | |
| MPQC::ComponentClassDescription_impl | Symbol "MPQC.ComponentClassDescription" (version 0.2) |
| MPQC::ComponentFactory_impl | Symbol "MPQC.ComponentFactory" (version 0.2) |
| sc::Compute | Means of keeping results up to date |
| sc::ConnollyShape | DiscreteConnollyShape and ConnollyShape should produce the same result |
| sc::contribution | |
| sc::Convergence | Used by the optimizer to determine when an optimization is converged |
| sc::CorrelationTable | Correlation table between two point groups |
| sc::CS2Sphere | |
| sc::CSGrad34Qbtr | |
| sc::CSGradErep12Qtr | |
| sc::CSGradS2PDM | |
| sc::Debugger | Describes what should be done when a catastrophic error causes unexpected program termination |
| sc::DenFunctional | An abstract base class for density functionals |
| sc::DenIntegrator | An abstract base class for integrating the electron density |
| sc::DensityColorizer | |
| sc::der_centersv3_t | |
| sc::DerivCenters | DerivCenters keeps track the centers that derivatives are taken with respect to |
| sc::DescribedClass | Classes which need runtime information about themselves and their relationship to other classes can virtually inherit from DescribedClass |
| sc::DescribedClassProxy | |
| sc::DescribedMemberDatum< T, C > | |
| sc::DFPUpdate | Used to specify a Davidson, Fletcher, and Powell hessian update scheme |
| sc::DiagMolecularHessian | DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix |
| sc::DiagSCMatrix | The SymmSCMatrix class is the abstract base class for diagonal double valued matrices |
| sc::DiagSCMatrixdouble | |
| sc::DIIS | DIIS extrapolation |
| sc::DipoleData | |
| sc::DipoleIntV3 | |
| sc::DiscreteConnollyShape | DiscreteConnollyShape and ConnollyShape should produce the same result |
| sc::DistDiagSCMatrix | |
| sc::DistSCMatrix | |
| sc::DistSCMatrixKit | The DistSCMatrixKit produces matrices that work in a many processor environment |
| sc::DistSCMatrixListSubblockIter | |
| sc::DistSCVector | |
| sc::DistShellPair | Distributes shell pairs either statically or dynamically |
| sc::distsize_t | |
| sc::DistSymmSCMatrix | |
| sc::EAVLMMap< K, T > | |
| sc::EAVLMMapNode< K, T > | |
| sc::Edge | |
| sc::EFCOpt | Implements eigenvector following as described by Baker in J |
| sc::EfieldDotVectorData | |
| sc::EfieldDotVectorIntV3 | |
| sc::ElectronDensity | This is a Volume that computer the electron density |
| sc::EriCints | EriCints is a specialization of Int2eCints that computes electron repulsion integrals |
| errno_exception | |
| sc::EulerMaclaurinRadialIntegrator | An implementation of a radial integrator using the Euler-Maclaurin weights and grid points |
| sc::ExEnv | Used to find out about how the program is being run |
| sc::ExtendedHuckelWfn | |
| sc::ExtentData | |
| sc::FeatureNotImplemented | This is thrown when an attempt is made to use a feature that is not yet implemented |
| sc::FileGrp | The FileGrp abstract class provides a way of accessing distributed file in a parallel machine |
| sc::FileOperationFailed | This is thrown when an operation on a file fails |
| sc::FileRender | |
| sc::FinDispMolecularHessian | Computes the molecular hessian by finite displacements of gradients |
| sc::FJT | |
| sc::ForceLink< T, A > | This, together with ForceLinkBase, is used to force code for particular classes to be linked into executables |
| sc::ForceLinkBase< A > | This, together with ForceLink, is used to force code for particular classes to be linked into executables |
| sc::FreeData | |
| sc::Function | Abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point |
| sc::G96XFunctional | Implements the Gill 1996 (G96) exchange functional |
| MPQC::GaussianBasis_Atomic_impl | Symbol "MPQC.GaussianBasis_Atomic" (version 0.2) |
| MPQC::GaussianBasis_Molecular_impl | Symbol "MPQC.GaussianBasis_Molecular" (version 0.2) |
| MPQC::GaussianBasis_Shell_impl | Symbol "MPQC.GaussianBasis_Shell" (version 0.2) |
| sc::GaussianBasisSet | Used describe a basis set composed of atomic gaussian orbitals |
| sc::GaussianShell | A Gaussian orbital shell |
| sc::GaussLegendreAngularIntegrator | An implementation of an angular integrator using the Gauss-Legendre weights and grid points |
| sc::GaussTriangleIntegrator | |
| sc::GBuild< T > | |
| sc::GDIISOpt | |
| sc::GenPetite4 | This class is an abstract base to a generalized four index petite list |
| sc::GetLongOpt | |
| sc::GlobalCounter | |
| sc::GlobalMsgIter | |
| sc::GPetite4< C4 > | This class provides a generalized four index petite list |
| sc::GradDensityColorizer | |
| sc::GrpArithmeticAndReduce< T > | |
| sc::GrpArithmeticOrReduce< T > | |
| sc::GrpArithmeticXOrReduce< T > | |
| sc::GrpFunctionReduce< T > | |
| sc::GrpMaxReduce< T > | |
| sc::GrpMinReduce< T > | |
| sc::GrpProductReduce< T > | |
| sc::GrpReduce< T > | |
| sc::GrpSumReduce< T > | |
| sc::GRTCints | GRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R12 methods |
| sc::GSGeneralEffH | |
| sc::GSHighSpinEffH | |
| sc::GuessMolecularHessian | GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates |
| sc::HCoreWfn | |
| sc::HessianUpdate | The HessianUpdate abstract class is used to specify a hessian update scheme |
| sc::HSOSHF | HSOSHF is a Hartree-Fock specialization of HSOSSCF |
| sc::HSOSKS | This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems |
| sc::HSOSSCF | Base for classes implementing a self-consistent procedure for high-spin open-shell molecules |
| sc::HSOSV1Erep1Qtr | |
| sc::HypercubeGMI | |
| sc::HypercubeTopology | |
| sc::Identifier | Identifier's are used to distinguish and order objects |
| sc::Identity | Identity gives objects a unique identity and ordering relationship relative to all other objects |
| sc::IdentityTransform | The IdentityTransform is a special case of NonlinearTransform were no transformation takes place |
| sc::ImplicitSurfacePolygonizer | |
| sc::InputError | This is thrown when invalid input is provided |
| sc::Int1eCCA | Int1eCCA adapts CCA integrals components for use within SC |
| sc::Int1eCints | Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints |
| sc::Int1eV3 | Int1eV3 is a class wrapper for the one body part of the C language IntV3 library |
| sc::Int2eCCA | Int2eCCA adapts CCA integrals components for use within SC |
| sc::Int2eCints | Int2eCints is an interface to various specializations of two-electron integral evaluators implemented in Cints |
| sc::Int2eV3 | Int2eV3 is a class wrapper for the two body part of the C language IntV3 library |
| sc::IntCoor | The IntCoor abstract class describes an internal coordinate of a molecule |
| sc::IntCoorGen | IntCoorGen generates a set of simple internal coordinates for a molecule |
| sc::Integral | The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals |
| sc::IntegralCCA | IntegralCCA provides an SC client for CCA IntegralEvaluator components |
| sc::IntegralCints | IntegralCints computes integrals between Gaussian basis functions |
| MPQC::IntegralEvaluator2_impl | Symbol "MPQC.IntegralEvaluator2" (version 0.2) |
| MPQC::IntegralEvaluator3_impl | Symbol "MPQC.IntegralEvaluator3" (version 0.2) |
| MPQC::IntegralEvaluator4_impl | Symbol "MPQC.IntegralEvaluator4" (version 0.2) |
| MPQC::IntegralEvaluatorFactory_impl | Symbol "MPQC.IntegralEvaluatorFactory" (version 0.2) |
| sc::IntegralKey | |
| sc::IntegralLink | |
| sc::IntegralStorer | |
| sc::IntegralV3 | IntegralV3 computes integrals between Gaussian basis functions |
| sc::IntegrationWeight | An abstract base class for computing grid weights |
| sc::intlist_struct | |
| sc::intMessageGrp | Uses integer message types to send and receive messages |
| sc::IntMolecularCoor | The IntMolecularCoor abstract class describes a molecule's coordinates in terms of internal coordinates |
| sc::IntV3Arraydouble2 | |
| sc::IntV3Arraydouble3 | |
| sc::IntV3Arraydoublep2 | |
| sc::IntV3Arraydoublep3 | |
| sc::IntV3Arraydoublep4 | |
| sc::IntV3Arrayint3 | |
| sc::IntV3Arrayint4 | |
| sc::ip_cwk_stack_struct | |
| sc::ip_keyword_tree_list_struct | |
| sc::ip_keyword_tree_struct | |
| sc::ip_string_list_struct | |
| sc::IPV2 | |
| sc::IrreducibleRepresentation | Information associated with a particular irreducible representation of a point group |
| sc::IsosurfaceGen | |
| sc::ISphericalTransform | This describes a solid harmonic to Cartesian transform |
| sc::ISphericalTransformCCA | |
| sc::ISphericalTransformCints | |
| sc::ISphericalTransformV3 | |
| sc::AVLMap< K, T >::iterator | |
| sc::AVLSet< K >::iterator | |
| sc::EAVLMMap< K, T >::iterator | |
| sc::KeyVal | Designed to simplify the process of allowing a user to specify keyword/value associations to a C++ program |
| sc::KeyValValue | |
| sc::KeyValValueboolean | |
| sc::KeyValValuechar | |
| sc::KeyValValuedouble | |
| sc::KeyValValuefloat | |
| sc::KeyValValueint | |
| sc::KeyValValuepchar | |
| sc::KeyValValueRefDescribedClass | |
| sc::KeyValValuesize | |
| sc::KeyValValuestring | |
| sc::KeyValValueString | |
| sc::LebedevLaikovIntegrator | An implementation of a Lebedev angular integrator |
| sc::LevelShift | |
| sc::LibintStaticInterface | |
| sc::Libr12StaticInterface | |
| sc::LimitExceeded< T > | This is thrown when a limit is exceeded |
| sc::LineOpt | The LineOpt abstract class is used to perform one dimensional optimizations |
| sc::LinIPSimpleCo | Describes an in-plane component of a linear bend internal coordinate of a molecule |
| sc::LinOPSimpleCo | Describes an out-of-plane component of a linear bend internal coordinate of a molecule |
| sc::LocalCLHFContribution | |
| sc::LocalCLHFEnergyContribution | |
| sc::LocalCLHFGradContribution | |
| sc::LocalCLKSContribution | |
| sc::LocalCLKSEnergyContribution | |
| sc::LocalDiagSCMatrix | |
| sc::LocalGBuild< T > | |
| LocalHSOSContribution | |
| LocalHSOSEnergyContribution | |
| LocalHSOSGradContribution | |
| sc::LocalHSOSKSContribution | |
| sc::LocalHSOSKSEnergyContribution | |
| sc::LocalLBGBuild< T > | |
| sc::LocalOSSContribution | |
| sc::LocalOSSEnergyContribution | |
| sc::LocalOSSGradContribution | |
| sc::LocalSCMatrix | |
| sc::LocalSCMatrixKit | The LocalSCMatrixKit produces matrices that work in a single processor environment |
| sc::LocalSCVector | |
| sc::LocalSymmSCMatrix | |
| sc::LocalTBGrad< T > | |
| sc::LocalTCContribution | |
| sc::LocalTCEnergyContribution | |
| sc::LocalTCGradContribution | |
| sc::LocalUHFContribution | |
| sc::LocalUHFEnergyContribution | |
| sc::LocalUHFGradContribution | |
| sc::LocalUKSContribution | |
| sc::LocalUKSEnergyContribution | |
| sc::LSDACFunctional | An abstract base class for local correlation functionals |
| sc::LYPCFunctional | Implements the Lee, Yang, and Parr functional |
| sc::MachineTopology | |
| sc::mat3 | |
| sc::mat4 | |
| sc::Material | |
| sc::MaxIterExceeded | This is thrown when an iterative algorithm attempts to use more iterations than allowed |
| sc::MBPT2 | Implements several second-order perturbation theory methods |
| sc::MBPT2_R12 | Implements several linear R12 second-order perturbation theory methods |
| sc::MCSearch | This performs line searches with cubic steps |
| sc::MemAllocFailed | This is thrown when a memory allocation fails |
| sc::MemoryDataRequest | |
| sc::MemoryDataRequestQueue | |
| sc::MemoryGrp | The MemoryGrp abstract class provides a way of accessing distributed memory in a parallel machine |
| sc::MemoryGrpBuf< data_t > | The MemoryGrpBuf class provides access to pieces of the global shared memory that have been obtained with MemoryGrp |
| sc::MemoryIter | |
| sc::message_struct | |
| sc::MessageGrp | The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine |
| sc::MOIndexSpace | Class MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g |
| sc::MOIntsTransformFactory | MOIntsTransformFactory is a factory that produces MOIntsTransform objects |
| sc::MOLagrangian | |
| sc::MolecularCoor | The MolecularCoor abstract class describes the coordinate system used to describe a molecule |
| sc::MolecularEnergy | The MolecularEnergy abstract class inherits from the Function class |
| sc::MolecularFormula | Used to calculate the molecular formula of a Molecule |
| sc::MolecularFrequencies | Used to compute the molecular frequencies and thermodynamic information |
| sc::MolecularHessian | MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates |
| sc::Molecule | Information about molecules |
| sc::MoleculeColorizer | |
| sc::MolEnergyConvergence | |
| sc::MolFreqAnimate | |
| sc::MOPairIter | MOPairIter gives the ordering of orbital pairs |
| sc::MOPairIterFactory | This class produces MOPairIter objects |
| sc::TwoBodyMOIntsTransform::MOSpaces | Predefined enumerated type for the MO spaces |
| sc::MP2BasisExtrap | |
| sc::MP2R12Energy | Class MP2R12Energy is the object that computes and maintains MP2-R12 energies |
| sc::MPIMessageGrp | Concrete implementation of MessageGrp that uses the MPI 1 library |
| sc::MPQCIn | |
| sc::MPQCInDatum< T > | |
| sc::mPW91XFunctional | Implements a modified 1991 Perdew-Wang exchange functional |
| sc::msgbuf_struct | |
| sc::MsgMemoryGrp | A MsgMemoryGrp that initializes its data using a messagegrp |
| sc::MsgStateBufRecv | The MsgStateBufRecv is an abstract base class that buffers objects sent through a MessageGrp |
| sc::MsgStateRecv | The MsgStateRecv is an abstract base class that receives objects from nodes in a MessageGrp |
| sc::MsgStateSend | The MsgStateSend is an abstract base class that sends objects to nodes in a MessageGrp |
| sc::MTMPIMemoryGrp | This MemoryGrp class requires a MT-safe MPI implementation |
| sc::NCAccResult< T > | This associates a result non-class datum with an accuracy |
| sc::NCResult< T > | This is similar to Result, but can be used with non-class types |
| sc::NElFunctional | The NElFunctional computes the number of electrons |
| sc::NewP86CFunctional | |
| sc::NewtonOpt | |
| sc::NonlinearTransform | Transforms between two nonlinear coordinate systems |
| sc::NonreentrantUncappedTorusHoleShape | |
| sc::OneBody3IntOp | |
| sc::OneBodyDerivInt | OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals |
| sc::OneBodyDerivIntCCA | This implements one body derivative integrals |
| sc::OneBodyDerivIntV3 | This implements one body derivative integrals in the IntV3 library |
| sc::OneBodyInt | OneBodyInt is an abstract base class for objects that compute integrals between two basis functions |
| sc::OneBodyIntCCA | This implements one body integrals through the CCA interface |
| sc::OneBodyIntCints | This implements most one body integrals in the Cints library |
| sc::OneBodyIntIter | |
| sc::OneBodyIntOp | |
| sc::OneBodyIntV3 | This implements most one body integrals in the IntV3 library |
| sc::OneBodyOneCenterDerivInt | OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center |
| sc::OneBodyOneCenterInt | OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions |
| sc::OneBodyOneCenterWrapper | |
| sc::OneBodySOInt | |
| sc::OneBodyWavefunction | A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem |
| sc::OOGLRender | |
| sc::Optimize | Abstract base class for classes that find the extreme points of Function's |
| sc::Orbital | |
| sc::OSSHF | |
| sc::OSSSCF | |
| sc::OutSimpleCo | |
| sc::OverlapOrthog | This class computes the orthogonalizing transform for a basis set |
| sc::P86CFunctional | Implements the Perdew 1986 (P86) correlation functional |
| sc::R12IntsAcc_MPIIOFile::PairBlkInfo | |
| sc::ParallelRegionTimer | |
| sc::Parameter< T > | |
| sc::ParentClass | Gives one parent class of a class |
| sc::ParentClasses | Gives a list of parent classes of a class |
| sc::ParsedKeyVal | Converts textual information into keyword/value assocations |
| sc::PBECFunctional | Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional |
| sc::PBEXFunctional | Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional |
| sc::PetiteList | |
| MPQC::Physics_Units_impl | Symbol "MPQC.Physics_Units" (version 0.2) |
| point | |
| sc::PointChargeData | |
| sc::PointChargeIntV3 | |
| sc::PointGroup | Really a place holder for a CharacterTable |
| sc::PointInputData | Contains data needed at each point by a DenFunctional |
| sc::PointOutputData | Contains data generated at each point by a DenFunctional |
| sc::Pool | |
| sc::PoolData | |
| sc::PowellUpdate | Used to specify a Powell hessian update |
| sc::PrefixKeyVal | PrefixKeyVal is a KeyVal that searches a different KeyVal using modified keys |
| sc::prim_pair_t | |
| sc::PrimPairsCints | PrimPairsCints contains primitive pair data |
| sc::ProcFileGrp | The ProcFileGrp concrete class provides an implementation of FileGrp for a single processor |
| sc::ProcMemoryGrp | The ProcMemoryGrp concrete class provides an implementation of MemoryGrp for a single processor |
| sc::ProcMessageGrp | ProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node |
| sc::ProcThreadGrp | Privides a concrete thread group appropriate for an environment where there is only one thread |
| sc::ProgrammingError | This is thrown when a situations arises that should be impossible |
| sc::PsiCCSD | PsiCCSD is a concrete implementation of Psi CCSD wave function |
| sc::PsiCCSD_T | PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function |
| sc::PsiCLHF | PsiCLHF is a concrete implementation of Psi RHF wave function |
| sc::PsiEffH | |
| sc::PsiExEnv | PsiExEnv specifies a Psi calculation |
| sc::PsiFile11 | PsiFile11 is a Psi gradient file |
| sc::PsiHSOSHF | PsiHSOSHF is a concrete implementation of Psi ROHF wave function |
| sc::PsiInput | PsiInput is a Psi input file |
| sc::PsiSCF | PsiSCF is an abstract base for all Psi SCF wave functions |
| sc::PsiUHF | PsiUHF is a concrete implementation of Psi UHF wave function |
| sc::PsiWavefunction | PsiWavefunction is an abstract base for all Psi wave functions |
| sc::PthreadThreadGrp | Privides a concrete thread group appropriate for an environment where pthreads is available |
| sc::PumaThreadGrp | Privides a concrete thread group appropriate for the intel teraflops machine |
| sc::PW86XFunctional | Implements the Perdew-Wang 1986 (PW86) Exchange functional |
| sc::PW91CFunctional | The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional |
| sc::PW91XFunctional | The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional |
| sc::PW92LCFunctional | Implements the PW92 local (LSDA) correlation term |
| sc::PZ81LCFunctional | Implements the PZ81 local (LSDA) correlation functional |
| sc::QNewtonOpt | The QNewtonOpt implements a quasi-Newton optimization scheme |
| sc::R12Amplitudes | R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function |
| sc::R12IntEval | R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories |
| sc::R12IntEvalInfo | Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators |
| sc::R12IntsAcc | R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy) where i, j, x, and, y lie in spaces I, J, X, and Y, respectively |
| sc::R12IntsAcc_MemoryGrp | |
| sc::R12IntsAcc_MPIIOFile | |
| sc::R12IntsAcc_MPIIOFile_Ind | |
| sc::R12IntsAcc_Node0File | |
| sc::RadialAngularIntegrator | An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator |
| sc::RadialIntegrator | An abstract base class for radial integrators |
| sc::RangeLock | |
| sc::RangeLockItem | |
| sc::RDMAMemoryGrp | The RDMAMemoryGrp abstract class specializes the MsgMemoryGrp class |
| sc::ReadMolecularHessian | ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file |
| sc::RedundantCartesianIter | RedundantCartesianIter objects loop through all possible combinations of a given number of axes |
| sc::RedundantCartesianIterCCA | |
| sc::RedundantCartesianIterCints | |
| sc::RedundantCartesianIterV3 | |
| sc::RedundantCartesianSubIter | Like RedundantCartesianIter, except a, b, and c are fixed to a given value |
| sc::RedundantCartesianSubIterCCA | |
| sc::RedundantCartesianSubIterCints | |
| sc::RedundantCartesianSubIterV3 | |
| sc::RedundMolecularCoor | Redundant set of simple internal coordinates |
| sc::ReentrantUncappedTorusHoleShape | |
| sc::Ref< T > | A template class that maintains references counts |
| sc::RefBase | Provides a few utility routines common to all Ref template instantiations |
| sc::RefCount | The base class for all reference counted objects |
| sc::RefDiagSCMatrix | Smart pointer to an DiagSCMatrix specialization |
| sc::RefSCDimension | Smart pointer to an SCDimension specialization |
| sc::RefSCMatrix | Smart pointer to an SCMatrix specialization |
| sc::RefSCVector | Smart pointer to an SCVector specialization |
| sc::RefSymmSCMatrix | Smart pointer to an SCSymmSCMatrix specialization |
| sc::RegionTimer | Used to record the time spent in a section of code |
| sc::Render | |
| sc::RenderedBallMolecule | |
| sc::RenderedMolecularSurface | |
| sc::RenderedMolecule | |
| sc::RenderedObject | |
| sc::RenderedObjectSet | |
| sc::RenderedPolygons | |
| sc::RenderedPolylines | |
| sc::RenderedSphere | |
| sc::RenderedStickMolecule | |
| sc::ReplDiagSCMatrix | |
| sc::ReplSCMatrix | |
| sc::ReplSCMatrixKit | The ReplSCMatrixKit produces matrices that work in a many processor environment |
| sc::ReplSCMatrixListSubblockIter | |
| sc::ReplSCVector | |
| sc::ReplSymmSCMatrix | |
| sc::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 |
| sc::ResultInfo | This is a base class for all of Compute's result types |
| sc::SavableState | Base class for objects that can save/restore state |
| sc::SavableStateProxy | Create a proxy for a SavableState object |
| sc::ScaledTorsSimpleCo | Describes an scaled torsion internal coordinate of a molecule |
| sc::SCBlockInfo | SCBlockInfo contains blocking information for the SCDimension class |
| sc::SCDestructiveElementProduct | |
| sc::SCDimension | Used to determine the size and blocking of matrices |
| sc::SCElementAccumulateDiagSCMatrix | |
| sc::SCElementAccumulateSCMatrix | |
| sc::SCElementAccumulateSCVector | |
| sc::SCElementAccumulateSymmSCMatrix | |
| sc::SCElementAssign | |
| sc::SCElementDot | |
| sc::SCElementInvert | |
| sc::SCElementKNorm | Computed k-norm of matrix |
| sc::SCElementMaxAbs | |
| sc::SCElementMinAbs | |
| sc::SCElementOp | Objects of class SCElementOp are used to perform operations on the elements of matrices |
| sc::SCElementOp2 | Very similar to the SCElementOp class except that pairs of blocks are treated simultaneously |
| sc::SCElementOp3 | Very similar to the SCElementOp class except that a triplet of blocks is treated simultaneously |
| sc::SCElementRandomize | |
| sc::SCElementScalarProduct | |
| sc::SCElementScale | |
| sc::SCElementScaleDiagonal | |
| sc::SCElementShiftDiagonal | |
| sc::SCElementSquareRoot | |
| sc::SCElementSumAbs | |
| sc::SCException | This is a std::exception specialization that records information about where an exception took place |
| sc::SCExtrapData | SCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation |
| sc::SCExtrapError | SCExtrapError holds the error data needed by SelfConsistentExtrapolation |
| sc::SCF | Base for all classes that use a self-consistent field procedure to solve an effective one body problem |
| sc::SCFEnergy | |
| sc::SCFormIO | This utility class is used to print only on node 0 and to provide attractive indentation of output |
| sc::SCMatrix | Abstract base class for general double valued n by m matrices |
| sc::SCMatrix3 | |
| sc::SCMatrixBlock | SCMatrixBlock is the base clase for all types of blocks that comprise matrices and vectors |
| sc::SCMatrixBlockIter | Used to described iterates that loop through the elements in a block |
| sc::SCMatrixBlockList | |
| sc::SCMatrixBlockListIter | |
| sc::SCMatrixBlockListLink | |
| sc::SCMatrixCompositeSubblockIter | |
| sc::SCMatrixDiagBlock | The SCMatrixDiagBlock describes a diagonal piece of a matrix |
| sc::SCMatrixDiagBlockIter | |
| sc::SCMatrixDiagSubBlock | The SCMatrixDiagSubBlock describes a diagonal subblock of a matrix |
| sc::SCMatrixDiagSubBlockIter | |
| sc::SCMatrixdouble | |
| sc::SCMatrixJointSubblockIter | |
| sc::SCMatrixKit | The SCMatrixKit abstract class acts as a factory for producing matrices |
| sc::SCMatrixListSubblockIter | |
| sc::SCMatrixLTriBlock | The SCMatrixLTriBlock describes a triangular piece of a matrix |
| sc::SCMatrixLTriBlockIter | |
| sc::SCMatrixLTriSubBlock | The SCMatrixLTriSubBlock describes a triangular subblock of a matrix |
| sc::SCMatrixLTriSubBlockIter | |
| sc::SCMatrixNullSubblockIter | |
| sc::SCMatrixRectBlock | The SCMatrixRectBlock describes a rectangular piece of a matrix |
| sc::SCMatrixRectBlockIter | |
| sc::SCMatrixRectSubBlock | The SCMatrixRectSubBlock describes a rectangular piece of a matrix |
| sc::SCMatrixRectSubBlockIter | |
| sc::SCMatrixSimpleSubblockIter | |
| sc::SCMatrixSubblockIter | Objects of class SCMatrixSubblockIter are used to iterate through the blocks of a matrix |
| sc::scprintf | This class allows printf like output to put sent to an ostream |
| sc::SCVector | Abstract base class for double valued vectors |
| sc::SCVector3 | |
| sc::SCVectordouble | |
| sc::SCVectorSimpleBlock | The SCVectorSimpleBlock describes a piece of a vector |
| sc::SCVectorSimpleBlockIter | |
| sc::SCVectorSimpleSubBlock | The SCVectorSimpleSubBlock describes a subblock of a vector |
| sc::SCVectorSimpleSubBlockIter | |
| sc::SelfConsistentExtrapolation | The SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a self consistent solution, such as, |
| sc::SetIntCoor | Describes a set of internal coordinates |
| sc::Shape | A Shape is a Volume represents an 3D solid |
| sc::DistShellPair::SharedData | This is used to store data that must be shared between all cooperating shell pairs |
| sc::ShellExtent | |
| sc::ShellPairCints | ShellPairCints provides all primitive pair data for a given shell pair |
| sc::ShellPairIter | |
| sc::ShellPairsCints | ShellPairsCints contains primitive pair data for all shell pairs |
| sc::ShellQuartetIter | |
| sc::ShellRotation | Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system |
| sc::ShmMemoryGrp | The ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp |
| sc::ShmMessageGrp | Implementation of MessageGrp that allows multiple process to be started that communicate with shared memory |
| sc::SimpleCo | The SimpleCo abstract class describes a simple internal coordinate of a molecule |
| MPQC::SimpleDriver_impl | Symbol "MPQC.SimpleDriver" (version 0.2) |
| sc::SlaterXFunctional | Implements the Slater exchange functional |
| sc::SO | |
| sc::SO_block | |
| sc::SOBasis | A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis |
| sc::SOTransform | SOTransform maintains a list of AO shells that are be used to compute the SO |
| sc::SOTransformFunction | SOTransformShell describes how an AO function contributes to an SO function in a particular SO shell |
| sc::SOTransformShell | SOTransformShell maintains a list of AO functions contribute to an SO function in a particular SO shell |
| sc::SpatialMOPairIter | SpatialMOPairIter gives the ordering of pairs of spatial orbitals |
| sc::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 |
| sc::SpatialMOPairIter_neq | SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces |
| sc::SphereShape | |
| sc::SphericalTransform | This is a base class for a container for a sparse Cartesian to solid harmonic basis function transformation |
| sc::SphericalTransformCCA | |
| sc::SphericalTransformCints | |
| sc::SphericalTransformComponent | This is a base class for a container for a component of a sparse Cartesian to solid harmonic basis function transformation |
| sc::SphericalTransformComponentCCA | |
| sc::SphericalTransformComponentCints | |
| sc::SphericalTransformComponentV3 | |
| sc::SphericalTransformIter | This iterates through the components of a SphericalTransform |
| sc::SphericalTransformV3 | |
| sc::PointInputData::SpinData | |
| sc::SSAccResult< T > | This associates a result datum with an accuracy |
| sc::Stack< T > | |
| sc::StateClassData | |
| sc::StateIn | Restores objects that derive from SavableState |
| sc::StateInBin | Read objects written with StateOutBin |
| sc::StateInData | |
| sc::StateInFile | Reads state information from a file |
| sc::StateInText | Reads state information written with StateOutText |
| sc::StateOut | Serializes objects that derive from SavableState |
| sc::StateOutBin | Save state to a binary file |
| sc::StateOutData | |
| sc::StateOutFile | Writes state information to files |
| sc::StateOutText | Writes out state information in an almost human readable format |
| sc::StateRecv | StateRecv is a concrete specialization of MsgStateRecv that does the receive part of point to point communication in a MessageGrp |
| sc::StateSend | StateSend is a concrete specialization of MsgStateSend that does the send part of point to point communication in a MessageGrp |
| sc::StdDenFunctional | Used to construct the standard density functionals |
| sc::SteepestDescentOpt | |
| sc::Int2eV3::store_list | |
| sc::StreSimpleCo | Describes an stretch internal coordinate of a molecule |
| sc::StringKeyVal | StringKeyVal is a base class for KeyVal implementations that store all values in a string format |
| sc::SumAccumH | |
| sc::SumDenFunctional | The SumDenFunctional computes energies and densities using the a sum of energy density functions method |
| sc::SumIntCoor | SumIntCoor is used to construct linear combinations of internal coordinates |
| sc::SumMolecularEnergy | |
| sc::SymmetryOperation | 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection |
| sc::SymmMolecularCoor | Derives from IntMolecularCoor |
| sc::SymmOneBodyIntIter | |
| sc::SymmSCMatrix | Abstract base class for symmetric double valued matrices |
| sc::SymmSCMatrix2SCExtrapData | |
| sc::SymmSCMatrix4SCExtrapData | |
| sc::SymmSCMatrixdouble | |
| sc::SymmSCMatrixNSCExtrapData | |
| sc::SymmSCMatrixSCExtrapData | |
| sc::SymmSCMatrixSCExtrapError | |
| sc::SymmTwoBodyIntIter | |
| sc::SymRep | N dimensional matrix representation of a symmetry operation, such as a rotation or reflection |
| sc::SyscallFailed | This is thrown when an system call fails with an errno |
| sc::SystemException | This is thrown when a system problem occurs |
| Taylor_Fjt_Eval | |
| sc::TaylorMolecularEnergy | |
| sc::TBGrad< T > | |
| sc::TCHF | |
| TCPClientConnection | |
| TCPIOSocket | |
| TCPServerConnection | |
| TCPServerSocket | |
| TCPSocket | |
| sc::TCSCF | |
| sc::TestEffH | |
| sc::Thread | The Thread abstract class defines an interface which must be implemented by classes wishing to be run as threads |
| sc::ThreadGrp | The ThreadGrp abstract class provides a means to manage separate threads of control |
| sc::ThreadLock | The ThreadLock abstract class provides mutex locks to be used in conjunction with ThreadGrp's |
| sc::ThreadLockHolder | Acquire a lock on creation and release it on destruction |
| sc::TimedRegion | |
| sc::Timer | Uses RegionTimer to time intervals in an exception safe manner |
| sc::ToleranceExceeded | This is thrown when when some tolerance is exceeded |
| sc::TorsSimpleCo | Describes an torsion internal coordinate of a molecule |
| sc::Transform | |
| sc::TranslateData | Generic data translation |
| sc::TranslateDataByteSwap | Data translation to an external representation with bytes swapped |
| sc::TranslateDataIn | Convert data from other formats |
| sc::TranslateDataOut | Convert data to other formats |
| sc::Triangle | |
| sc::TriangleIntegrator | |
| sc::TriangulatedImplicitSurface | |
| sc::TriangulatedSurface | |
| sc::TriangulatedSurfaceIntegrator | |
| sc::TriInterpCoef | |
| sc::TriInterpCoefKey | |
| sc::TwoBodyDerivInt | This is an abstract base type for classes that compute integrals involving two electrons |
| sc::TwoBodyDerivIntCCA | This implements two body derivative integrals through the CCA interface |
| sc::TwoBodyDerivIntCints | This implements electron repulsion derivative integrals in the IntV3 library |
| sc::TwoBodyDerivIntV3 | This implements electron repulsion derivative integrals in the IntV3 library |
| sc::TwoBodyGrid | Class TwoBodyGrid describes a set of coordinates of 2 particles |
| sc::TwoBodyInt | This is an abstract base type for classes that compute integrals involving two electrons |
| sc::TwoBodyIntCCA | This implements two body integrals through the CCA interface |
| sc::TwoBodyIntCints | This implements electron repulsion integrals in the IntCints library |
| sc::TwoBodyIntIter | |
| sc::TwoBodyIntV3 | This implements electron repulsion integrals in the IntV3 library |
| sc::TwoBodyMOIntsTransform | TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation |
| sc::TwoBodyMOIntsTransform_123Inds | |
| sc::TwoBodyMOIntsTransform_12Inds | |
| sc::TwoBodyMOIntsTransform_13Inds | |
| sc::TwoBodyMOIntsTransform_ijxy | TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation |
| sc::TwoBodyMOIntsTransform_ikjy | TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation |
| sc::TwoBodyMOIntsTransform_ixjy | TwoBodyMOIntsTransform_ixjy computes (ix|jy) integrals using parallel integrals-direct AO->MO transformation |
| sc::TwoBodySOInt | |
| sc::TwoBodyThreeCenterDerivInt | This is an abstract base type for classes that compute three centers integrals involving two electrons |
| sc::TwoBodyThreeCenterInt | This is an abstract base type for classes that compute integrals involving two electrons in three Gaussian functions |
| sc::TwoBodyThreeCenterIntV3 | This implements electron repulsion integrals involving three centers in the IntV3 library |
| sc::TwoBodyTwoCenterDerivInt | This is an abstract base type for classes that compute two centers integrals involving two electrons |
| sc::TwoBodyTwoCenterInt | This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions |
| sc::TwoBodyTwoCenterIntV3 | This implements electron repulsion integrals involving two centers in the IntV3 library |
| sc::type_info_key | |
| sc::UHF | This provides an unrestricted Hartree-Fock implementation |
| sc::UKS | This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems |
| sc::Uncapped5SphereExclusionShape | |
| sc::UncappedTorusHoleShape | |
| sc::UnionShape | A UnionShape is volume enclosed by a set of Shape's |
| sc::Units | Used to perform unit converions |
| sc::UnrestrictedSCF | A base class for unrestricted self-consistent-field methods |
| sc::UsedData | |
| sc::GaussianBasisSet::ValueData | This holds scratch data needed to compute basis function values |
| sc::VDWShape | Describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom |
| sc::vec2 | |
| sc::vec3 | |
| sc::vec4 | |
| sc::Vertex | |
| vertex | |
| vertices | |
| sc::Volume | A Volume is a Function of three variables |
| sc::VWN1LCFunctional | The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair) |
| sc::VWN2LCFunctional | The VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and Nusair) |
| sc::VWN3LCFunctional | The VWN3LCFunctional computes energies and densities using the VWN3 local correlation term (from Vosko, Wilk, and Nusair) |
| sc::VWN4LCFunctional | The VWN4LCFunctional computes energies and densities using the VWN4 local correlation term (from Vosko, Wilk, and Nusair) |
| sc::VWN5LCFunctional | The VWN5LCFunctional computes energies and densities using the VWN5 local correlation term (from Vosko, Wilk, and Nusair) |
| sc::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 |
| sc::Wavefunction | A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet |
| sc::X | |
| sc::XalphaFunctional | Implements the Xalpha exchange functional |
| sc::Y | |
| YYSTYPE | |