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# MPQC Compound List

Here are the classes, structs, unions and interfaces with brief descriptions:

- sc::AccResult (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::ActiveMsgMemoryGrp (The ActiveMsgMemoryGrp abstract class specializes the MsgMemoryGrp class)
- sc::AngularIntegrator (An abstract base class for angular integrators)
- sc::AtomInfo (The AtomInfo class provides information about atoms)
- 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::BendSimpleCo (The BendSimpleCo class 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::CartesianIter (CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integrals specialization)
- sc::CartMolecularCoor (The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations)
- sc::CharacterTable (The CharacterTable class provides a workable character table for all of the non-cubic point groups)
- sc::ClassDesc (This class is used to contain information about classes)
- sc::ClassKey (Provides a key into a map of classes)
- sc::CLHF (CLHF is a Hartree-Fock specialization of CLSCF)
- sc::CLSCF (The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules)
- sc::Compute (The Compute class provides a means of keeping results up to date)
- sc::ConnollyShape (DiscreteConnollyShape and ConnollyShape should produce the same result)
- sc::Convergence (The Convergence class is used by the optimizer to determine when an optimization is converged)
- sc::CorrelationTable (The CorrelationTable class provides a correlation table between two point groups)
- sc::Debugger (The Debugger class 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::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::DFPUpdate (The DFPUpdate class is used to specify a Davidson, Fletcher, and Powell hessian update scheme)
- sc::DiagSCMatrix (The SymmSCMatrix class is the abstract base class for diagonal double valued matrices)
- sc::DIIS (The DIIS class provides DIIS extrapolation)
- sc::DiscreteConnollyShape (DiscreteConnollyShape and ConnollyShape should produce the same result)
- sc::DistSCMatrixKit (The DistSCMatrixKit produces matrices that work in a many processor environment)
- sc::DistShellPair (Distributes shell pairs either statically or dynamically)
- sc::EFCOpt (The EFCOpt class implements eigenvector following as described by Baker in J)
- sc::EulerMaclaurinRadialIntegrator (An implementation of a radial integrator using the Euler-Maclaurin weights and grid points)
- sc::ExEnv (The ExEnv class is used to find out about how the program is being run)
- sc::FinDispMolecularHessian (Computes the molecular hessian by finite displacements of gradients)
- sc::ForceLink (This, together with ForceLinkBase, is used to force code for particular classes to be linked into executables)
- sc::ForceLinkBase (This, together with ForceLink, is used to force code for particular classes to be linked into executables)
- sc::Function (The 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::G96XFunctional (Implements the Gill 1996 (G96) exchange functional)
- sc::GaussianBasisSet (The GaussianBasisSet class is 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::HessianUpdate (The HessianUpdate abstract class is used to specify a hessian update scheme)
- sc::HSOSHF (HSOSHF is a Hartree-Fock specialization of HSOSSCF)
- sc::HSOSSCF (The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules)
- 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::Int1eV3 (Int2eV3 is a class wrapper for the one body part of the C language IntV3 library)
- 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::IntegralV3 (IntegralV3 computes integrals between Gaussian basis functions)
- sc::IntegrationWeight (An abstract base class for computing grid weights)
- 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::IrreducibleRepresentation (The IrreducibleRepresentation class provides information associated with a particular irreducible representation of a point group)
- sc::ISphericalTransform (This describes a solid harmonic to Cartesian transform)
- sc::KeyVal (The KeyVal class is designed to simplify the process of allowing a user to specify keyword/value associations to a C++ program)
- sc::LebedevLaikovIntegrator (An implementation of a Lebedev angular integrator)
- sc::LineOpt (The LineOpt abstract class is used to perform one dimensional optimizations)
- sc::LinIPSimpleCo (The LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a molecule)
- sc::LinOPSimpleCo (The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal coordinate of a molecule)
- sc::LocalSCMatrixKit (The LocalSCMatrixKit produces matrices that work in a single processor environment)
- sc::LSDACFunctional (An abstract base class for local correlation functionals)
- sc::LYPCFunctional (Implements the Lee, Yang, and Parr functional)
- sc::MBPT2 (The MBPT2 class implements several second-order perturbation theory methods)
- sc::MemoryGrp (The MessageGrp abstract class provides a way of accessing distributed memory in a parallel machine)
- sc::MemoryGrpBuf (The MemoryGrpBug class provides access to pieces of the global shared memory that have been obtained with MemoryGrp)
- sc::MessageGrp (The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine)
- 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 (The MolecularFormula class is used to calculate the molecular formula of a Molecule)
- sc::MolecularFrequencies (The MolecularFrequencies class is used to compute the molecular frequencies and thermodynamic information)
- sc::Molecule (The Molecule class contains information about molecules)
- sc::MPIMessageGrp (The MPIMessageGrp class is an concrete implementation of MessageGrp that uses the MPI 1 library)
- sc::mPW91XFunctional (Implements a modified 1991 Perdew-Wang exchange functional)
- 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 (This associates a result non-class datum with an accuracy)
- sc::NCResult (This is similar to Result, but can be used with non-class types)
- sc::NElFunctional (The NElFunctional computes the number of electrons)
- sc::NonlinearTransform (The NonlinearTransform class transforms between two nonlinear coordinate systems)
- sc::OneBodyDerivInt (OneBodyInt is an abstract base class for objects that compute 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::OneBodyIntV3 (This implements most one body integrals in the IntV3 library)
- sc::OneBodyWavefunction (A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem)
- sc::Optimize (The Optimize class is an abstract base class for classes that find the extreme points of Function's)
- sc::P86CFunctional (Implements the Perdew 1986 (P86) correlation functional)
- 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::PointGroup (The PointGroup class is 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::PowellUpdate (The PowellUpdate class is used to specify a Powell hessian update)
- sc::ProcMemoryGrp (The ProcMessageGrp 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 (The ProcThreadGrp class privides a concrete thread group appropriate for an environment where there is only one thread)
- 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::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 (The PthreadThreadGrp class privides a concrete thread group appropriate for an environment where pthreads is available)
- sc::PumaThreadGrp (The PumaThreadGrp class 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::RadialAngularIntegrator (An implementation of an integrator using any combination of a RadianIntegrator and an AngularIntegrator)
- sc::RadialIntegrator (An abstract base class for radial integrators)
- sc::RedundantCartesianIter (RedundantCartesianIter objects loop through all possible combinations of a given number of axes)
- sc::RedundantCartesianSubIter (Like RedundantCartesianIter, except a, b, and c are fixed to a given value)
- sc::RedundMolecularCoor (The RedundMolecularCoor class provides a redundant set of simple internal coordinates)
- sc::Ref (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 (The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization)
- sc::RefSCDimension (The RefSCDimension class is a smart pointer to an SCDimension specialization)
- sc::RefSCMatrix (The RefSCMatrix class is a smart pointer to an SCMatrix specialization)
- sc::RefSCVector (The RefSCVector class is a smart pointer to an SCVector specialization)
- sc::RefSymmSCMatrix (The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization)
- sc::ReplSCMatrixKit (The ReplSCMatrixKit produces matrices that work in a many processor environment)
- sc::Result (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 (The ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule)
- sc::SCBlockInfo (SCBlockInfo contains blocking information for the SCDimension class)
- sc::SCDimension (The SCDimension class is used to determine the size and blocking of matrices)
- sc::SCElementOp (Objects of class SCElementOp are used to perform operations on the elements of matrices)
- sc::SCElementOp2 (The SCElementOp2 class is very similar to the SCElementOp class except that pairs of blocks are treated simultaneously)
- sc::SCElementOp3 (The SCElementOp3 class is very similar to the SCElementOp class except that a triplet of blocks is treated simultaneously)
- sc::SCExtrapData (SCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation)
- sc::SCExtrapError (SCExtrapError holds the error data needed by SelfConsistentExtrapolation)
- sc::SCF (The SCF class is the base for all classes that use a self-consistent field procedure to solve an effective one body problem)
- sc::SCFormIO (This utility class is used to print only on node 0 and to provide attractive indentation of output)
- sc::SCMatrix (The SCMatrix class is the abstract base class for general double valued n by m matrices)
- sc::SCMatrixBlock (SCMatrixBlock is the base clase for all types of blocks that comprise matrices and vectors)
- sc::SCMatrixBlockIter (The SCMatrixBlockIter class is used to described iterates that loop through the elements in a block)
- sc::SCMatrixDiagBlock (The SCMatrixDiagBlock describes a diagonal piece of a matrix)
- sc::SCMatrixDiagSubBlock (The SCMatrixDiagSubBlock describes a diagonal subblock of a matrix)
- sc::SCMatrixKit (The SCMatrixKit abstract class acts as a factory for producing matrices)
- sc::SCMatrixLTriBlock (The SCMatrixLTriBlock describes a triangular piece of a matrix)
- sc::SCMatrixLTriSubBlock (The SCMatrixLTriSubBlock describes a triangular subblock of a matrix)
- sc::SCMatrixRectBlock (The SCMatrixRectBlock describes a rectangular piece of a matrix)
- sc::SCMatrixRectSubBlock (The SCMatrixRectSubBlock describes a rectangular piece of a matrix)
- 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 (The SCVector class is the abstract base class for double valued vectors)
- sc::SCVectorSimpleBlock (The SCVectorSimpleBlock describes a piece of a vector)
- sc::SCVectorSimpleSubBlock (The SCVectorSimpleSubBlock describes a subblock of a vector)
- sc::SelfConsistentExtrapolation (The SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a self consistent solution, such as,)
- sc::SetIntCoor (The SetIntCoor class describes a set of internal coordinates)
- sc::Shape (A Shape is a Volume represents an 3D solid)
- sc::ShellRotation (Compute the transformation matrices that maps a set of Cartesian functions into to another set of Cartesian functions in a rotated coordinate system)
- sc::ShmMemoryGrp (The ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp)
- sc::ShmMessageGrp (The ShmMessageGrp class is an 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)
- sc::SlaterXFunctional (Implements the Slater exchange functional)
- 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::SphericalTransform (This is a base class for a container for a sparse Cartesian to solid harmonic basis function transformation)
- sc::SphericalTransformComponent (This is a base class for a container for a component of a sparse Cartesian to solid harmonic basis function transformation)
- sc::SphericalTransformIter (This iterates through the components of a SphericalTransform)
- sc::SSAccResult (This associates a result datum with an accuracy)
- sc::StateIn (Restores objects that derive from SavableState)
- sc::StateInBin (Read objects written with StateOutBin)
- 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::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 (The StdDenFunctional class is used to construct the standard density functionals)
- sc::StreSimpleCo (The StreSimpleCo class describes an stretch internal coordinate of a molecule)
- 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::SymmetryOperation (The SymmetryOperation class provides a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection)
- sc::SymmMolecularCoor (The SymmMolecularCoor class derives from IntMolecularCoor)
- sc::SymmSCMatrix (The SymmSCMatrix class is the abstract base class for symmetric double valued matrices)
- sc::SymRep (The SymRep class provides an n dimensional matrix representation of a symmetry operation, such as a rotation or reflection)
- 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::TorsSimpleCo (The TorsSimpleCo class describes an torsion internal coordinate of a molecule)
- 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::TwoBodyDerivInt (This is an abstract base type for classes that compute integrals involving two electrons)
- sc::TwoBodyDerivIntV3 (This implements electron repulsion derivative integrals in the IntV3 library)
- sc::TwoBodyInt (This is an abstract base type for classes that compute integrals involving two electrons)
- sc::TwoBodyIntV3 (This implements electron repulsion integrals in the IntV3 library)
- sc::UnionShape (A UnionShape is volume enclosed by a set of Shape's)
- sc::Units (The Units class is used to perform unit converions)
- sc::UnrestrictedSCF (A base class for unrestricted self-consistent-field methods)
- sc::GaussianBasisSet::ValueData (This holds scratch data needed to compute basis function values)
- sc::VDWShape (The 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::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::XalphaFunctional (Implements the Xalpha exchange functional)