MPQC Class List

Here are the classes, structs, unions and interfaces with brief descriptions:
sc::AccResult< T >This associates a result datum with an accuracy
sc::AccResultInfoThis is like ResultInfo but the accuracy with which a result was computed as well as the desired accuracy are stored
sc::ActiveMsgMemoryGrpThe ActiveMsgMemoryGrp abstract class specializes the MsgMemoryGrp class
sc::AggregateKeyValThis takes several KeyVal objects and makes them look like one KeyVal object
sc::AlgorithmExceptionThis exception is thrown whenever a problem with an algorithm is encountered
sc::AngularIntegratorAn abstract base class for angular integrators
sc::ARMCIMemoryGrpThe ARMCIMemoryGrp concrete class provides an implementation of MsgMemoryGrp
sc::AssignedKeyValThis class allows keyval associations to be set up by the program, rather than determined by an external file
sc::AtomInfoThe AtomInfo class provides information about atoms
sc::auto_vec< T >The auto_vec class functions much like auto_ptr, except it contains references to arrays
sc::BatchElectronDensityThis a more highly optimized than ElectronDensity since everything is precomputed
sc::BcastStateThis creates and forwards/retrieves data from either a BcastStateRecv or a BcastStateSend depending on the value of the argument to constructor
sc::BcastStateInBinBcastStateBin 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::BcastStateRecvBcastStateRecv does the receive part of a broadcast of an object to all nodes
sc::BcastStateSendBcastStateSend does the send part of a broadcast of an object to all nodes
sc::Becke88XFunctionalImplements Becke's 1988 exchange functional
sc::BeckeIntegrationWeightImplements Becke's integration weight scheme
sc::BendSimpleCoThe BendSimpleCo class describes an bend internal coordinate of a molecule
sc::BFGSUpdateThe DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb, and Shanno hessian update scheme
sc::canonical_aaaaIf the shell loop structure has 8 fold symmetry, then this should be used as the template argument to GPetite4
sc::canonical_aabbIf 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_aabcIf 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_abcdIf the shell loop structure has no symmetry, then this should be used as the template argument to GPetite4
sc::CartesianIterCartesianIter gives the ordering of the Cartesian functions within a shell for the particular integrals specialization
sc::CartMolecularCoorThe CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations
sc::CCAEnvThe CCAEnv class handles embedded CCA frameworks
sc::CharacterTableThe CharacterTable class provides a workable character table for all of the non-cubic point groups
MPQC::Chemistry_Molecule_implChemistry_Molecule_impl implements a class interface for molecule data
MPQC::Chemistry_MoleculeViewer_implChemistry_MoleculeViewer_impl implements a component interface for molecular viewers
MPQC::Chemistry_QC_Model_implChemistry_QC_Model_impl implements a component interface for quanutm chemistry models
MPQC::Chemistry_QC_ModelFactory_implChemistry_QC_ModelFactory_impl implements a component interface for supplying quantum chemistry models
MPQC::ChemistryOpt_CoordinateModel_implIntegralEvaluatorFactory_impl implements a component interface for coordinate-aware chemistry models
sc::ClassDescThis class is used to contain information about classes
sc::CLHFCLHF is a Hartree-Fock specialization of CLSCF
sc::CLKSThis provides a Kohn-Sham implementation for closed-shell systems
sc::CLSCFThe CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules
MPQC::ComponentClassDescription_implComponentClassDescription implements a CCA standard component interface for class desciptions
MPQC::ComponentFactory_implComponentFactory implements a CCA standard component interface for component factories
sc::ComputeThe Compute class provides a means of keeping results up to date
sc::ConnollyShapeDiscreteConnollyShape and ConnollyShape should produce the same result
sc::ConvergenceThe Convergence class is used by the optimizer to determine when an optimization is converged
sc::CorrelationTableThe CorrelationTable class provides a correlation table between two point groups
sc::DebuggerThe Debugger class describes what should be done when a catastrophic error causes unexpected program termination
sc::DenFunctionalAn abstract base class for density functionals
sc::DenIntegratorAn abstract base class for integrating the electron density
sc::DerivCentersDerivCenters keeps track the centers that derivatives are taken with respect to
sc::DescribedClassClasses which need runtime information about themselves and their relationship to other classes can virtually inherit from DescribedClass
sc::DFPUpdateThe DFPUpdate class is used to specify a Davidson, Fletcher, and Powell hessian update scheme
sc::DiagMolecularHessianDiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix
sc::DiagSCMatrixThe SymmSCMatrix class is the abstract base class for diagonal double valued matrices
sc::DIISThe DIIS class provides DIIS extrapolation
sc::DiscreteConnollyShapeDiscreteConnollyShape and ConnollyShape should produce the same result
sc::DistSCMatrixKitThe DistSCMatrixKit produces matrices that work in a many processor environment
sc::DistShellPairDistributes shell pairs either statically or dynamically
sc::DistShellPair::SharedDataThis is used to store data that must be shared between all cooperating shell pairs
sc::EFCOptThe EFCOpt class implements eigenvector following as described by Baker in J
sc::ElectronDensityThis is a Volume that computer the electron density
sc::EriCintsEriCints is a specialization of Int2eCints that computes electron repulsion integrals
sc::EulerMaclaurinRadialIntegratorAn implementation of a radial integrator using the Euler-Maclaurin weights and grid points
sc::ExEnvThe ExEnv class is used to find out about how the program is being run
sc::FeatureNotImplementedThis is thrown when an attempt is made to use a feature that is not yet implemented
sc::FileGrpThe FileGrp abstract class provides a way of accessing distributed file in a parallel machine
sc::FileOperationFailedThis is thrown when an operation on a file fails
sc::FinDispMolecularHessianComputes the molecular hessian by finite displacements of gradients
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::FunctionThe Function class is an abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point
sc::G96XFunctionalImplements the Gill 1996 (G96) exchange functional
MPQC::GaussianBasis_Atomic_implGaussianBasis_Atomic_impl implements a class interface for atomic gaussian basis set data
MPQC::GaussianBasis_Molecular_implGaussianBasis_Molecular_impl implements a class interface for molecular gaussian basis set data
MPQC::GaussianBasis_Shell_implGaussianBasis_Shell_impl implements a class interface for gaussian shell data
sc::GaussianBasisSetThe GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals
sc::GaussianBasisSet::ValueDataThis holds scratch data needed to compute basis function values
sc::GaussianShellA Gaussian orbital shell
sc::GaussLegendreAngularIntegratorAn implementation of an angular integrator using the Gauss-Legendre weights and grid points
sc::GenPetite4This class is an abstract base to a generalized four index petite list
sc::GPetite4< C4 >This class provides a generalized four index petite list
sc::GRTCintsGRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R12 methods
sc::GuessMolecularHessianGuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates
sc::HessianUpdateThe HessianUpdate abstract class is used to specify a hessian update scheme
sc::HSOSHFHSOSHF is a Hartree-Fock specialization of HSOSSCF
sc::HSOSKSThis provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems
sc::HSOSSCFThe HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules
sc::IdentifierIdentifier's are used to distinguish and order objects
sc::IdentityIdentity gives objects a unique identity and ordering relationship relative to all other objects
sc::IdentityTransformThe IdentityTransform is a special case of NonlinearTransform were no transformation takes place
sc::InputErrorThis is thrown when invalid input is provided
sc::Int1eCCAInt1eCCA adapts CCA integrals components for use within SC
sc::Int1eCintsInt1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints
sc::Int1eV3Int1eV3 is a class wrapper for the one body part of the C language IntV3 library
sc::Int2eCCAInt2eCCA adapts CCA integrals components for use within SC
sc::Int2eCintsInt2eCints is an interface to various specializations of two-electron integral evaluators implemented in Cints
sc::Int2eV3Int2eV3 is a class wrapper for the two body part of the C language IntV3 library
sc::IntCoorThe IntCoor abstract class describes an internal coordinate of a molecule
sc::IntCoorGenIntCoorGen generates a set of simple internal coordinates for a molecule
sc::IntegralThe Integral abstract class acts as a factory to provide objects that compute one and two electron integrals
sc::IntegralCCAIntegralCCA provides an SC client for CCA IntegralEvaluator components
sc::IntegralCintsIntegralCints computes integrals between Gaussian basis functions
MPQC::IntegralEvaluator2_implIntegralEvaluator2_impl implements a class interface for supplying 2-center molecular integrals
MPQC::IntegralEvaluator3_implIntegralEvaluator3_impl implements a class interface for supplying 3-center molecular integrals
MPQC::IntegralEvaluator4_implIntegralEvaluator4_impl implements a class interface for supplying 4-center molecular integrals
MPQC::IntegralEvaluatorFactory_implIntegralEvaluatorFactory_impl implements a component interface for supplying molecular integral evaluators
sc::IntegralV3IntegralV3 computes integrals between Gaussian basis functions
sc::IntegrationWeightAn abstract base class for computing grid weights
sc::intMessageGrpUses integer message types to send and receive messages
sc::IntMolecularCoorThe IntMolecularCoor abstract class describes a molecule's coordinates in terms of internal coordinates
sc::IrreducibleRepresentationThe IrreducibleRepresentation class provides information associated with a particular irreducible representation of a point group
sc::ISphericalTransformThis describes a solid harmonic to Cartesian transform
sc::KeyValThe KeyVal class is designed to simplify the process of allowing a user to specify keyword/value associations to a C++ program
sc::LebedevLaikovIntegratorAn implementation of a Lebedev angular integrator
sc::LimitExceeded< T >This is thrown when a limit is exceeded
sc::LineOptThe LineOpt abstract class is used to perform one dimensional optimizations
sc::LinIPSimpleCoThe LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a molecule
sc::LinOPSimpleCoThe LinOPSimpleCo class describes an out-of-plane component of a linear bend internal coordinate of a molecule
sc::LocalSCMatrixKitThe LocalSCMatrixKit produces matrices that work in a single processor environment
sc::LSDACFunctionalAn abstract base class for local correlation functionals
sc::LYPCFunctionalImplements the Lee, Yang, and Parr functional
sc::MaxIterExceededThis is thrown when an iterative algorithm attempts to use more iterations than allowed
sc::MBPT2The MBPT2 class implements several second-order perturbation theory methods
sc::MBPT2_R12The MBPT2_R12 class implements several linear R12 second-order perturbation theory methods
sc::MCSearchThis performs line searches with cubic steps
sc::MemAllocFailedThis is thrown when a memory allocation fails
sc::MemoryGrpThe 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::MessageGrpThe MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine
sc::MOIndexSpaceClass MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g
sc::MOIntsTransformFactoryMOIntsTransformFactory is a factory that produces MOIntsTransform objects
sc::MolecularCoorThe MolecularCoor abstract class describes the coordinate system used to describe a molecule
sc::MolecularEnergyThe MolecularEnergy abstract class inherits from the Function class
sc::MolecularFormulaThe MolecularFormula class is used to calculate the molecular formula of a Molecule
sc::MolecularFrequenciesThe MolecularFrequencies class is used to compute the molecular frequencies and thermodynamic information
sc::MolecularHessianMolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates
sc::MoleculeThe Molecule class contains information about molecules
sc::MOPairIterMOPairIter gives the ordering of orbital pairs
sc::MOPairIterFactoryThis class produces MOPairIter objects
sc::MP2R12EnergyClass MP2R12Energy is the object that computes and maintains MP2-R12 energies
sc::MPIMessageGrpThe MPIMessageGrp class is an concrete implementation of MessageGrp that uses the MPI 1 library
sc::mPW91XFunctionalImplements a modified 1991 Perdew-Wang exchange functional
sc::MsgMemoryGrpA MsgMemoryGrp that initializes its data using a messagegrp
sc::MsgStateBufRecvThe MsgStateBufRecv is an abstract base class that buffers objects sent through a MessageGrp
sc::MsgStateRecvThe MsgStateRecv is an abstract base class that receives objects from nodes in a MessageGrp
sc::MsgStateSendThe MsgStateSend is an abstract base class that sends objects to nodes in a MessageGrp
sc::MTMPIMemoryGrpThis 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::NElFunctionalThe NElFunctional computes the number of electrons
sc::NonlinearTransformThe NonlinearTransform class transforms between two nonlinear coordinate systems
sc::OneBodyDerivIntOneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals
sc::OneBodyDerivIntCCAThis implements one body derivative integrals
sc::OneBodyDerivIntV3This implements one body derivative integrals in the IntV3 library
sc::OneBodyIntOneBodyInt is an abstract base class for objects that compute integrals between two basis functions
sc::OneBodyIntCCAThis implements one body integrals through the CCA interface
sc::OneBodyIntCintsThis implements most one body integrals in the Cints library
sc::OneBodyIntV3This implements most one body integrals in the IntV3 library
sc::OneBodyOneCenterDerivIntOneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center
sc::OneBodyOneCenterIntOneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions
sc::OneBodyWavefunctionA OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem
sc::OptimizeThe Optimize class is an abstract base class for classes that find the extreme points of Function's
sc::OverlapOrthogThis class computes the orthogonalizing transform for a basis set
sc::P86CFunctionalImplements the Perdew 1986 (P86) correlation functional
sc::ParentClassGives one parent class of a class
sc::ParentClassesGives a list of parent classes of a class
sc::ParsedKeyValConverts textual information into keyword/value assocations
sc::PBECFunctionalImplements the Perdew-Burke-Ernzerhof (PBE) correlation functional
sc::PBEXFunctionalImplements the Perdew-Burke-Ernzerhof (PBE) exchange functional
MPQC::Physics_Units_implPhysics_Units_impl implements a class interface for units
sc::PointGroupThe PointGroup class is really a place holder for a CharacterTable
sc::PointInputDataContains data needed at each point by a DenFunctional
sc::PointOutputDataContains data generated at each point by a DenFunctional
sc::PowellUpdateThe PowellUpdate class is used to specify a Powell hessian update
sc::PrefixKeyValPrefixKeyVal is a KeyVal that searches a different KeyVal using modified keys
sc::PrimPairsCintsPrimPairsCints contains primitive pair data
sc::ProcFileGrpThe ProcFileGrp concrete class provides an implementation of FileGrp for a single processor
sc::ProcMemoryGrpThe ProcMemoryGrp concrete class provides an implementation of MemoryGrp for a single processor
sc::ProcMessageGrpProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node
sc::ProcThreadGrpThe ProcThreadGrp class privides a concrete thread group appropriate for an environment where there is only one thread
sc::ProgrammingErrorThis is thrown when a situations arises that should be impossible
sc::PsiCCSDPsiCCSD is a concrete implementation of Psi CCSD wave function
sc::PsiCCSD_TPsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function
sc::PsiCLHFPsiCLHF is a concrete implementation of Psi RHF wave function
sc::PsiExEnvPsiExEnv specifies a Psi calculation
sc::PsiFile11PsiFile11 is a Psi gradient file
sc::PsiHSOSHFPsiHSOSHF is a concrete implementation of Psi ROHF wave function
sc::PsiInputPsiInput is a Psi input file
sc::PsiSCFPsiSCF is an abstract base for all Psi SCF wave functions
sc::PsiUHFPsiUHF is a concrete implementation of Psi UHF wave function
sc::PsiWavefunctionPsiWavefunction is an abstract base for all Psi wave functions
sc::PthreadThreadGrpThe PthreadThreadGrp class privides a concrete thread group appropriate for an environment where pthreads is available
sc::PumaThreadGrpThe PumaThreadGrp class privides a concrete thread group appropriate for the intel teraflops machine
sc::PW86XFunctionalImplements the Perdew-Wang 1986 (PW86) Exchange functional
sc::PW91CFunctionalThe Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional
sc::PW91XFunctionalThe Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional
sc::PW92LCFunctionalImplements the PW92 local (LSDA) correlation term
sc::PZ81LCFunctionalImplements the PZ81 local (LSDA) correlation functional
sc::QNewtonOptThe QNewtonOpt implements a quasi-Newton optimization scheme
sc::R12AmplitudesR12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function
sc::R12IntEvalR12IntEval is the top-level class which computes intermediates occuring in linear R12 theories
sc::R12IntEvalInfoClass R12IntEvalInfo contains information necessary for R12 intermediate evaluators
sc::R12IntsAccR12IntsAcc accumulates transformed (MO) integrals stored as (ijxy) where i, j, x, and, y lie in spaces I, J, X, and Y, respectively
sc::RadialAngularIntegratorAn implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator
sc::RadialIntegratorAn abstract base class for radial integrators
sc::RDMAMemoryGrpThe RDMAMemoryGrp abstract class specializes the MsgMemoryGrp class
sc::ReadMolecularHessianReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file
sc::RedundantCartesianIterRedundantCartesianIter objects loop through all possible combinations of a given number of axes
sc::RedundantCartesianSubIterLike RedundantCartesianIter, except a, b, and c are fixed to a given value
sc::RedundMolecularCoorThe RedundMolecularCoor class provides a redundant set of simple internal coordinates
sc::Ref< T >A template class that maintains references counts
sc::RefBaseProvides a few utility routines common to all Ref template instantiations
sc::RefCountThe base class for all reference counted objects
sc::RefDiagSCMatrixThe RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization
sc::RefSCDimensionThe RefSCDimension class is a smart pointer to an SCDimension specialization
sc::RefSCMatrixThe RefSCMatrix class is a smart pointer to an SCMatrix specialization
sc::RefSCVectorThe RefSCVector class is a smart pointer to an SCVector specialization
sc::RefSymmSCMatrixThe RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization
sc::RegionTimerThe RegionTimer class is used to record the time spent in a section of code
sc::ReplSCMatrixKitThe ReplSCMatrixKit produces matrices that work in a many processor environment
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::ResultInfoThis is a base class for all of Compute's result types
sc::SavableStateBase class for objects that can save/restore state
sc::SavableStateProxyCreate a proxy for a SavableState object
sc::ScaledTorsSimpleCoThe ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule
sc::SCBlockInfoSCBlockInfo contains blocking information for the SCDimension class
sc::SCDimensionThe SCDimension class is used to determine the size and blocking of matrices
sc::SCElementKNormComputed k-norm of matrix
sc::SCElementOpObjects of class SCElementOp are used to perform operations on the elements of matrices
sc::SCElementOp2The SCElementOp2 class is very similar to the SCElementOp class except that pairs of blocks are treated simultaneously
sc::SCElementOp3The SCElementOp3 class is very similar to the SCElementOp class except that a triplet of blocks is treated simultaneously
sc::SCExceptionThis is a std::exception specialization that records information about where an exception took place
sc::SCExtrapDataSCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation
sc::SCExtrapErrorSCExtrapError holds the error data needed by SelfConsistentExtrapolation
sc::SCFThe SCF class is the base for all classes that use a self-consistent field procedure to solve an effective one body problem
sc::SCFormIOThis utility class is used to print only on node 0 and to provide attractive indentation of output
sc::SCMatrixThe SCMatrix class is the abstract base class for general double valued n by m matrices
sc::SCMatrixBlockSCMatrixBlock is the base clase for all types of blocks that comprise matrices and vectors
sc::SCMatrixBlockIterThe SCMatrixBlockIter class is used to described iterates that loop through the elements in a block
sc::SCMatrixDiagBlockThe SCMatrixDiagBlock describes a diagonal piece of a matrix
sc::SCMatrixDiagSubBlockThe SCMatrixDiagSubBlock describes a diagonal subblock of a matrix
sc::SCMatrixKitThe SCMatrixKit abstract class acts as a factory for producing matrices
sc::SCMatrixLTriBlockThe SCMatrixLTriBlock describes a triangular piece of a matrix
sc::SCMatrixLTriSubBlockThe SCMatrixLTriSubBlock describes a triangular subblock of a matrix
sc::SCMatrixRectBlockThe SCMatrixRectBlock describes a rectangular piece of a matrix
sc::SCMatrixRectSubBlockThe SCMatrixRectSubBlock describes a rectangular piece of a matrix
sc::SCMatrixSubblockIterObjects of class SCMatrixSubblockIter are used to iterate through the blocks of a matrix
sc::scprintfThis class allows printf like output to put sent to an ostream
sc::SCVectorThe SCVector class is the abstract base class for double valued vectors
sc::SCVectorSimpleBlockThe SCVectorSimpleBlock describes a piece of a vector
sc::SCVectorSimpleSubBlockThe SCVectorSimpleSubBlock describes a subblock of a vector
sc::SelfConsistentExtrapolationThe SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a self consistent solution, such as,
sc::SetIntCoorThe SetIntCoor class describes a set of internal coordinates
sc::ShapeA Shape is a Volume represents an 3D solid
sc::ShellPairCintsShellPairCints provides all primitive pair data for a given shell pair
sc::ShellPairsCintsShellPairsCints contains primitive pair data for all shell pairs
sc::ShellRotationCompute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system
sc::ShmMemoryGrpThe ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp
sc::ShmMessageGrpThe ShmMessageGrp class is an implementation of MessageGrp that allows multiple process to be started that communicate with shared memory
sc::SimpleCoThe SimpleCo abstract class describes a simple internal coordinate of a molecule
MPQC::SimpleDriver_implSymbol "MPQC.SimpleDriver" (version 0.2)
sc::SlaterXFunctionalImplements the Slater exchange functional
sc::SOBasisA SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis
sc::SOTransformSOTransform maintains a list of AO shells that are be used to compute the SO
sc::SOTransformFunctionSOTransformShell describes how an AO function contributes to an SO function in a particular SO shell
sc::SOTransformShellSOTransformShell maintains a list of AO functions contribute to an SO function in a particular SO shell
sc::SpatialMOPairIterSpatialMOPairIter gives the ordering of pairs of spatial orbitals
sc::SpatialMOPairIter_eqSpatialMOPairIter_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_neqSpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces
sc::SphericalTransformThis is a base class for a container for a sparse Cartesian to solid harmonic basis function transformation
sc::SphericalTransformComponentThis is a base class for a container for a component of a sparse Cartesian to solid harmonic basis function transformation
sc::SphericalTransformIterThis iterates through the components of a SphericalTransform
sc::SSAccResult< T >This associates a result datum with an accuracy
sc::StateInRestores objects that derive from SavableState
sc::StateInBinRead objects written with StateOutBin
sc::StateInFileReads state information from a file
sc::StateInTextReads state information written with StateOutText
sc::StateOutSerializes objects that derive from SavableState
sc::StateOutBinSave state to a binary file
sc::StateOutFileWrites state information to files
sc::StateOutTextWrites out state information in an almost human readable format
sc::StateRecvStateRecv is a concrete specialization of MsgStateRecv that does the receive part of point to point communication in a MessageGrp
sc::StateSendStateSend is a concrete specialization of MsgStateSend that does the send part of point to point communication in a MessageGrp
sc::StdDenFunctionalThe StdDenFunctional class is used to construct the standard density functionals
sc::StreSimpleCoThe StreSimpleCo class describes an stretch internal coordinate of a molecule
sc::StringKeyValStringKeyVal is a base class for KeyVal implementations that store all values in a string format
sc::SumDenFunctionalThe SumDenFunctional computes energies and densities using the a sum of energy density functions method
sc::SumIntCoorSumIntCoor is used to construct linear combinations of internal coordinates
sc::SymmetryOperationThe SymmetryOperation class provides a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection
sc::SymmMolecularCoorThe SymmMolecularCoor class derives from IntMolecularCoor
sc::SymmSCMatrixThe SymmSCMatrix class is the abstract base class for symmetric double valued matrices
sc::SymRepThe SymRep class provides an n dimensional matrix representation of a symmetry operation, such as a rotation or reflection
sc::SyscallFailedThis is thrown when an system call fails with an errno
sc::SystemExceptionThis is thrown when a system problem occurs
sc::ThreadThe Thread abstract class defines an interface which must be implemented by classes wishing to be run as threads
sc::ThreadGrpThe ThreadGrp abstract class provides a means to manage separate threads of control
sc::ThreadLockThe ThreadLock abstract class provides mutex locks to be used in conjunction with ThreadGrp's
sc::ThreadLockHolderAcquire a lock on creation and release it on destruction
sc::TimerThe Timer class uses RegionTimer to time intervals in an exception safe manner
sc::ToleranceExceededThis is thrown when when some tolerance is exceeded
sc::TorsSimpleCoThe TorsSimpleCo class describes an torsion internal coordinate of a molecule
sc::TranslateDataGeneric data translation
sc::TranslateDataByteSwapData translation to an external representation with bytes swapped
sc::TranslateDataInConvert data from other formats
sc::TranslateDataOutConvert data to other formats
sc::TwoBodyDerivIntThis is an abstract base type for classes that compute integrals involving two electrons
sc::TwoBodyDerivIntCCAThis implements two body derivative integrals through the CCA interface
sc::TwoBodyDerivIntCintsThis implements electron repulsion derivative integrals in the IntV3 library
sc::TwoBodyDerivIntV3This implements electron repulsion derivative integrals in the IntV3 library
sc::TwoBodyGridClass TwoBodyGrid describes a set of coordinates of 2 particles
sc::TwoBodyIntThis is an abstract base type for classes that compute integrals involving two electrons
sc::TwoBodyIntCCAThis implements two body integrals through the CCA interface
sc::TwoBodyIntCintsThis implements electron repulsion integrals in the IntCints library
sc::TwoBodyIntV3This implements electron repulsion integrals in the IntV3 library
sc::TwoBodyMOIntsTransformTwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation
sc::TwoBodyMOIntsTransform::MOSpacesPredefined enumerated type for the MO spaces
sc::TwoBodyMOIntsTransform_ijxyTwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation
sc::TwoBodyMOIntsTransform_ikjyTwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation
sc::TwoBodyMOIntsTransform_ixjyTwoBodyMOIntsTransform_ixjy computes (ix|jy) integrals using parallel integrals-direct AO->MO transformation
sc::TwoBodyThreeCenterDerivIntThis is an abstract base type for classes that compute three centers integrals involving two electrons
sc::TwoBodyThreeCenterIntThis is an abstract base type for classes that compute integrals involving two electrons in three Gaussian functions
sc::TwoBodyThreeCenterIntV3This implements electron repulsion integrals involving three centers in the IntV3 library
sc::TwoBodyTwoCenterDerivIntThis is an abstract base type for classes that compute two centers integrals involving two electrons
sc::TwoBodyTwoCenterIntThis is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions
sc::TwoBodyTwoCenterIntV3This implements electron repulsion integrals involving two centers in the IntV3 library
sc::UHFThis provides an unrestricted Hartree-Fock implementation
sc::UKSThis provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems
sc::UnionShapeA UnionShape is volume enclosed by a set of Shape's
sc::UnitsThe Units class is used to perform unit converions
sc::UnrestrictedSCFA base class for unrestricted self-consistent-field methods
sc::VDWShapeThe VDWShape class describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom
sc::VolumeA Volume is a Function of three variables
sc::VWN1LCFunctionalThe VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair)
sc::VWN2LCFunctionalThe VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and Nusair)
sc::VWN3LCFunctionalThe VWN3LCFunctional computes energies and densities using the VWN3 local correlation term (from Vosko, Wilk, and Nusair)
sc::VWN4LCFunctionalThe VWN4LCFunctional computes energies and densities using the VWN4 local correlation term (from Vosko, Wilk, and Nusair)
sc::VWN5LCFunctionalThe VWN5LCFunctional computes energies and densities using the VWN5 local correlation term (from Vosko, Wilk, and Nusair)
sc::VWNLCFunctionalAn abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are derived
sc::WavefunctionA Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet
sc::XalphaFunctionalImplements the Xalpha exchange functional

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