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MPQC Compound List

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

• AccResult (This associates a result datum with an accuracy)
• AccResultInfo (This is like ResultInfo but the accuracy with which a result was computed as well as the desired accuracy are stored)
• ActiveMsgMemoryGrp (The ActiveMsgMemoryGrp abstract class specializes the MsgMemoryGrp class)
• AngularIntegrator (An abstract base class for angular integrators)
• AtomInfo (Information about atoms)
• BcastState (This creates and forwards/retrieves data from either a BcastStateRecv or a BcastStateSend depending on the value of the argument to constructor)
• 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)
• BcastStateRecv (BcastStateRecv does the receive part of a broadcast of an object to all nodes)
• BcastStateSend (BcastStateSend does the send part of a broadcast of an object to all nodes)
• Becke88XFunctional (Implements Becke's 1988 exchange functional)
• BeckeIntegrationWeight (Implements Becke's integration weight scheme)
• BendSimpleCo (Describes an bend internal coordinate of a molecule)
• BFGSUpdate (The DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb, and Shanno hessian update scheme)
• CartesianIter (CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integrals specialization)
• CartMolecularCoor (Implements Cartesian coordinates in a way suitable for use in geometry optimizations)
• CharacterTable (Workable character table for all of the non-cubic point groups)
• ClassDesc (This class is used to contain information about classes)
• ClassKey (Provides a key into a map of classes)
• CLHF (CLHF is a Hartree-Fock specialization of CLSCF)
• CLSCF (Base for classes implementing a self-consistent procedure for closed-shell molecules)
• Compute (Means of keeping results up to date)
• ConnollyShape (DiscreteConnollyShape and ConnollyShape should produce the same result)
• Convergence (Used by the optimizer to determine when an optimization is converged)
• CorrelationTable (Correlation table between two point groups)
• Debugger (Describes what should be done when a catastrophic error causes unexpected program termination)
• DenFunctional (An abstract base class for density functionals)
• DenIntegrator (An abstract base class for integrating the electron density)
• DerivCenters (DerivCenters keeps track the centers that derivatives are taken with respect to)
• DescribedClass (Classes which need runtime information about themselves and their relationship to other classes can virtually inherit from DescribedClass)
• DFPUpdate (Used to specify a Davidson, Fletcher, and Powell hessian update scheme)
• DiagSCMatrix (The SymmSCMatrix class is the abstract base class for diagonal double valued matrices)
• DIIS (DIIS extrapolation)
• DiscreteConnollyShape (DiscreteConnollyShape and ConnollyShape should produce the same result)
• DistSCMatrixKit (The DistSCMatrixKit produces matrices that work in a many processor environment)
• DistShellPair (Distributes shell pairs either statically or dynamically)
• EFCOpt (Implements eigenvector following as described by Baker in J)
• EulerMaclaurinRadialIntegrator (An implementation of a radial integrator using the Euler-Maclaurin weights and grid points)
• ExEnv (Used to find out about how the program is being run)
• FinDispMolecularHessian (Computes the molecular hessian by finite displacements of gradients)
• ForceLink (This, together with ForceLinkBase, is used to force code for particular classes to be linked into executables)
• ForceLinkBase (This, together with ForceLink, is used to force code for particular classes to be linked into executables)
• Function (Abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point)
• G96XFunctional (Implements the Gill 1996 (G96) exchange functional)
• GaussianBasisSet (Used describe a basis set composed of atomic gaussian orbitals)
• GaussianShell (A Gaussian orbital shell)
• GaussLegendreAngularIntegrator (An implementation of an angular integrator using the Gauss-Legendre weights and grid points)
• HessianUpdate (The HessianUpdate abstract class is used to specify a hessian update scheme)
• HSOSHF (HSOSHF is a Hartree-Fock specialization of HSOSSCF)
• HSOSSCF (Base for classes implementing a self-consistent procedure for high-spin open-shell molecules)
• Identifier (Identifier's are used to distinguish and order objects)
• Identity (Identity gives objects a unique identity and ordering relationship relative to all other objects)
• IdentityTransform (The IdentityTransform is a special case of NonlinearTransform were no transformation takes place)
• Int1eV3 (Int2eV3 is a class wrapper for the one body part of the C language IntV3 library)
• Int2eV3 (Int2eV3 is a class wrapper for the two body part of the C language IntV3 library)
• IntCoor (The IntCoor abstract class describes an internal coordinate of a molecule)
• IntCoorGen (IntCoorGen generates a set of simple internal coordinates for a molecule)
• Integral (The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals)
• IntegralV3 (IntegralV3 computes integrals between Gaussian basis functions)
• IntegrationWeight (An abstract base class for computing grid weights)
• intMessageGrp (Uses integer message types to send and receive messages)
• IntMolecularCoor (The IntMolecularCoor abstract class describes a molecule's coordinates in terms of internal coordinates)
• IrreducibleRepresentation (Information associated with a particular irreducible representation of a point group)
• KeyVal (Designed to simplify the process of allowing a user to specify keyword/value associations to a C++ program)
• LebedevLaikovIntegrator (An implementation of a Lebedev angular integrator)
• LineOpt (The LineOpt abstract class is used to perform one dimensional optimizations)
• LinIPSimpleCo (Describes an in-plane component of a linear bend internal coordinate of a molecule)
• LinOPSimpleCo (Describes an out-of-plane component of a linear bend internal coordinate of a molecule)
• LocalSCMatrixKit (The LocalSCMatrixKit produces matrices that work in a single processor environment)
• LSDACFunctional (An abstract base class for local correlation functionals)
• LYPCFunctional (Implements the Lee, Yang, and Parr functional)
• MBPT2 (Implements several second-order perturbation theory methods)
• MemoryGrp (The MessageGrp abstract class provides a way of accessing distributed memory in a parallel machine)
• MemoryGrpBuf (The MemoryGrpBug class provides access to pieces of the global shared memory that have been obtained with MemoryGrp)
• MessageGrp (The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine)
• MolecularCoor (The MolecularCoor abstract class describes the coordinate system used to describe a molecule)
• MolecularEnergy (The MolecularEnergy abstract class inherits from the Function class)
• MolecularFormula (Used to calculate the molecular formula of a Molecule)
• MolecularFrequencies (Used to compute the molecular frequencies and thermodynamic information)
• Molecule (Information about molecules)
• MPIMessageGrp (Concrete implementation of MessageGrp that uses the MPI 1 library)
• mPW91XFunctional (Implements a modified 1991 Perdew-Wang exchange functional)
• MsgMemoryGrp (A MsgMemoryGrp that initializes its data using a messagegrp)
• MsgStateBufRecv (The MsgStateBufRecv is an abstract base class that buffers objects sent through a MessageGrp)
• MsgStateRecv (The MsgStateRecv is an abstract base class that receives objects from nodes in a MessageGrp)
• MsgStateSend (The MsgStateSend is an abstract base class that sends objects to nodes in a MessageGrp)
• MTMPIMemoryGrp (This MemoryGrp class requires a MT-safe MPI implementation)
• NCAccResult (This associates a result non-class datum with an accuracy)
• NCResult (This is similar to Result, but can be used with non-class types)
• NElFunctional (The NElFunctional computes the number of electrons)
• NonlinearTransform (Transforms between two nonlinear coordinate systems)
• OneBodyDerivInt (OneBodyInt is an abstract base class for objects that compute one body derivative integrals)
• OneBodyDerivIntV3 (This implements one body derivative integrals in the IntV3 library)
• OneBodyInt (OneBodyInt is an abstract base class for objects that compute integrals between two basis functions)
• OneBodyIntV3 (This implements most one body integrals in the IntV3 library)
• OneBodyWavefunction (A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem)
• Optimize (Abstract base class for classes that find the extreme points of Function's)
• P86CFunctional (Implements the Perdew 1986 (P86) correlation functional)
• ParentClass (Gives one parent class of a class)
• ParentClasses (Gives a list of parent classes of a class)
• ParsedKeyVal (Converts textual information into keyword/value assocations)
• PBECFunctional (Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional)
• PBEXFunctional (Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional)
• PointGroup (Really a place holder for a CharacterTable)
• PointInputData (Contains data needed at each point by a DenFunctional)
• PointOutputData (Contains data generated at each point by a DenFunctional)
• PowellUpdate (Used to specify a Powell hessian update)
• ProcMemoryGrp (The ProcMessageGrp concrete class provides an implementation of MemoryGrp for a single processor)
• ProcMessageGrp (ProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node)
• ProcThreadGrp (Privides a concrete thread group appropriate for an environment where there is only one thread)
• PthreadThreadGrp (Privides a concrete thread group appropriate for an environment where pthreads is available)
• PumaThreadGrp (Privides a concrete thread group appropriate for the intel teraflops machine)
• PW86XFunctional (Implements the Perdew-Wang 1986 (PW86) Exchange functional)
• PW91CFunctional (The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional)
• PW91XFunctional (The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional)
• PW92LCFunctional (Implements the PW92 local (LSDA) correlation term)
• PZ81LCFunctional (Implements the PZ81 local (LSDA) correlation functional)
• QNewtonOpt (The QNewtonOpt implements a quasi-Newton optimization scheme)
• RadialAngularIntegrator (An implementation of an integrator using any combination of a RadianIntegrator and an AngularIntegrator)
• RadialIntegrator (An abstract base class for radial integrators)
• RedundantCartesianIter (RedundantCartesianIter objects loop through all possible combinations of a given number of axes)
• RedundantCartesianSubIter (Like RedundantCartesianIter, except a, b, and c are fixed to a given value)
• RedundMolecularCoor (Redundant set of simple internal coordinates)
• Ref (A template class that maintains references counts)
• RefBase (Provides a few utility routines common to all Ref template instantiations)
• RefCount (The base class for all reference counted objects)
• RefDiagSCMatrix (Smart pointer to an DiagSCMatrix specialization)
• RefSCDimension (Smart pointer to an SCDimension specialization)
• RefSCMatrix (Smart pointer to an SCMatrix specialization)
• RefSCVector (Smart pointer to an SCVector specialization)
• RefSymmSCMatrix (Smart pointer to an SCSymmSCMatrix specialization)
• ReplSCMatrixKit (The ReplSCMatrixKit produces matrices that work in a many processor environment)
• 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)
• ResultInfo (This is a base class for all of Compute's result types)
• SavableState (Base class for objects that can save/restore state)
• SavableStateProxy (Create a proxy for a SavableState object)
• ScaledTorsSimpleCo (Describes an scaled torsion internal coordinate of a molecule)
• SCBlockInfo (SCBlockInfo contains blocking information for the SCDimension class)
• SCDimension (Used to determine the size and blocking of matrices)
• SCElementOp (Objects of class SCElementOp are used to perform operations on the elements of matrices)
• SCElementOp2 (Very similar to the SCElementOp class except that pairs of blocks are treated simultaneously)
• SCElementOp3 (Very similar to the SCElementOp class except that a triplet of blocks is treated simultaneously)
• SCExtrapData (SCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation)
• SCExtrapError (SCExtrapError holds the error data needed by SelfConsistentExtrapolation)
• SCF (Base for all classes that use a self-consistent field procedure to solve an effective one body problem)
• SCFormIO (This utility class is used to print only on node 0 and to provide attractive indentation of output)
• SCMatrix (Abstract base class for general double valued n by m matrices)
• SCMatrixBlock (SCMatrixBlock is the base clase for all types of blocks that comprise matrices and vectors)
• SCMatrixBlockIter (Used to described iterates that loop through the elements in a block)
• SCMatrixDiagBlock (The SCMatrixDiagBlock describes a diagonal piece of a matrix)
• SCMatrixDiagSubBlock (The SCMatrixDiagSubBlock describes a diagonal subblock of a matrix)
• SCMatrixKit (The SCMatrixKit abstract class acts as a factory for producing matrices)
• SCMatrixLTriBlock (The SCMatrixLTriBlock describes a triangular piece of a matrix)
• SCMatrixLTriSubBlock (The SCMatrixLTriSubBlock describes a triangular subblock of a matrix)
• SCMatrixRectBlock (The SCMatrixRectBlock describes a rectangular piece of a matrix)
• SCMatrixRectSubBlock (The SCMatrixRectSubBlock describes a rectangular piece of a matrix)
• SCMatrixSubblockIter (Objects of class SCMatrixSubblockIter are used to iterate through the blocks of a matrix)
• scprintf (This class allows printf like output to put sent to an ostream)
• SCVector (Abstract base class for double valued vectors)
• SCVectorSimpleBlock (The SCVectorSimpleBlock describes a piece of a vector)
• SCVectorSimpleSubBlock (The SCVectorSimpleSubBlock describes a subblock of a vector)
• SelfConsistentExtrapolation (The SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a self consistent solution, such as,)
• SetIntCoor (Describes a set of internal coordinates)
• Shape (A Shape is a Volume represents an 3D solid)
• ShellRotation (Compute the transformation matrices that maps a set of Cartesian functions into to another set of Cartesian functions in a rotated coordinate system)
• ShmMemoryGrp (The ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp)
• ShmMessageGrp (Implementation of MessageGrp that allows multiple process to be started that communicate with shared memory)
• SimpleCo (The SimpleCo abstract class describes a simple internal coordinate of a molecule)
• SlaterXFunctional (Implements the Slater exchange functional)
• SOBasis (A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis)
• SOTransform (SOTransform maintains a list of AO shells that are be used to compute the SO)
• SOTransformFunction (SOTransformShell describes how an AO function contributes to an SO function in a particular SO shell)
• SOTransformShell (SOTransformShell maintains a list of AO functions contribute to an SO function in a particular SO shell)
• SSAccResult (This associates a result datum with an accuracy)
• StateIn (Restores objects that derive from SavableState)
• StateInBin (Read objects written with StateOutBin)
• StateInFile (Reads state information from a file)
• StateInText (Reads state information written with StateOutText)
• StateOut (Serializes objects that derive from SavableState)
• StateOutBin (Save state to a binary file)
• StateOutFile (Writes state information to files)
• StateOutText (Writes out state information in an almost human readable format)
• StateRecv (StateRecv is a concrete specialization of MsgStateRecv that does the receive part of point to point communication in a MessageGrp)
• StateSend (StateSend is a concrete specialization of MsgStateSend that does the send part of point to point communication in a MessageGrp)
• StdDenFunctional (Used to construct the standard density functionals)
• StreSimpleCo (Describes an stretch internal coordinate of a molecule)
• SumDenFunctional (The SumDenFunctional computes energies and densities using the a sum of energy density functions method)
• SumIntCoor (SumIntCoor is used to construct linear combinations of internal coordinates)
• SymmetryOperation (3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection)
• SymmMolecularCoor (Derives from IntMolecularCoor)
• SymmSCMatrix (Abstract base class for symmetric double valued matrices)
• SymRep (N dimensional matrix representation of a symmetry operation, such as a rotation or reflection)
• Thread (The Thread abstract class defines an interface which must be implemented by classes wishing to be run as threads)
• ThreadGrp (The ThreadGrp abstract class provides a means to manage separate threads of control)
• ThreadLock (The ThreadLock abstract class provides mutex locks to be used in conjunction with ThreadGrp's)
• TorsSimpleCo (Describes an torsion internal coordinate of a molecule)
• TranslateData (Generic data translation)
• TranslateDataByteSwap (Data translation to an external representation with bytes swapped)
• TranslateDataIn (Convert data from other formats)
• TranslateDataOut (Convert data to other formats)
• TwoBodyDerivInt (This is an abstract base type for classes that compute integrals involving two electrons)
• TwoBodyDerivIntV3 (This implements electron repulsion derivative integrals in the IntV3 library)
• TwoBodyInt (This is an abstract base type for classes that compute integrals involving two electrons)
• TwoBodyIntV3 (This implements electron repulsion integrals in the IntV3 library)
• UnionShape (A UnionShape is volume enclosed by a set of Shape's)
• Units (Used to perform unit converions)
• UnrestrictedSCF (A base class for unrestricted self-consistent-field methods)
• GaussianBasisSet::ValueData (This holds scratch data needed to compute basis function values)
• VDWShape (Describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom)
• Volume (A Volume is a Function of three variables)
• VWN1LCFunctional (The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair))
• VWN2LCFunctional (The VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and Nusair))
• VWN3LCFunctional (The VWN3LCFunctional computes energies and densities using the VWN3 local correlation term (from Vosko, Wilk, and Nusair))
• VWN4LCFunctional (The VWN4LCFunctional computes energies and densities using the VWN4 local correlation term (from Vosko, Wilk, and Nusair))
• VWN5LCFunctional (The VWN5LCFunctional computes energies and densities using the VWN5 local correlation term (from Vosko, Wilk, and Nusair))
• 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)
• Wavefunction (A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet)
• XalphaFunctional (Implements the Xalpha exchange functional)

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