| AccResult< T > | 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< T, A > | This, together with ForceLinkBase, is used to force code for particular classes to be linked into executables |
| ForceLinkBase< A > | 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 |
| GaussianBasisSet::ValueData | This holds scratch data needed to compute basis function values |
| 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< data_t > | 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< T > | This associates a result non-class datum with an accuracy |
| NCResult< T > | 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< T > | 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< 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 |
| 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< T > | 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 |
| 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 |