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MPQC Compound List Here are the classes, structs, unions and interfaces with brief descriptions: 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::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< 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::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::GaussianBasisSet::ValueData This holds scratch data needed to compute basis function values 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< data_t > 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< 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::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< 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 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< 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 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< T > 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::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