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# 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::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::AggregateKeyVal | This takes several KeyVal objects and makes them look like one KeyVal object
sc::AlgorithmException | This exception is thrown whenever a problem with an algorithm is encountered
sc::AngularIntegrator | An abstract base class for angular integrators
sc::ARMCIMemoryGrp | The ARMCIMemoryGrp concrete class provides an implementation of MsgMemoryGrp
sc::AssignedKeyVal | This class allows keyval associations to be set up by the program, rather than determined by an external file
sc::AtomInfo | The 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::BatchElectronDensity | This a more highly optimized than ElectronDensity since everything is precomputed
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::canonical_aaaa | If the shell loop structure has 8 fold symmetry, then this should be used as the template argument to GPetite4
sc::canonical_aabb | If 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_aabc | If 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_abcd | If the shell loop structure has no symmetry, then this should be used as the template argument to GPetite4
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::CCAEnv | The CCAEnv class handles embedded CCA frameworks
sc::CharacterTable | The CharacterTable class provides a workable character table for all of the non-cubic point groups
MPQC::Chemistry_Molecule_impl | Chemistry_Molecule_impl implements a class interface for molecule data
MPQC::Chemistry_MoleculeViewer_impl | Chemistry_MoleculeViewer_impl implements a component interface for molecular viewers
MPQC::Chemistry_QC_Model_impl | Chemistry_QC_Model_impl implements a component interface for quanutm chemistry models
MPQC::Chemistry_QC_ModelFactory_impl | Chemistry_QC_ModelFactory_impl implements a component interface for supplying quantum chemistry models
MPQC::ChemistryOpt_CoordinateModel_impl | IntegralEvaluatorFactory_impl implements a component interface for coordinate-aware chemistry models
sc::ClassDesc | This class is used to contain information about classes
sc::CLHF | CLHF is a Hartree-Fock specialization of CLSCF
sc::CLKS | This provides a Kohn-Sham implementation for closed-shell systems
sc::CLSCF | The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules
MPQC::ComponentClassDescription_impl | ComponentClassDescription implements a CCA standard component interface for class desciptions
MPQC::ComponentFactory_impl | ComponentFactory implements a CCA standard component interface for component factories
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::DiagMolecularHessian | DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix
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::DistShellPair::SharedData | This is used to store data that must be shared between all cooperating shell pairs
sc::EFCOpt | The EFCOpt class implements eigenvector following as described by Baker in J
sc::ElectronDensity | This is a Volume that computer the electron density
sc::EriCints | EriCints is a specialization of Int2eCints that computes electron repulsion integrals
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::FeatureNotImplemented | This is thrown when an attempt is made to use a feature that is not yet implemented
sc::FileGrp | The FileGrp abstract class provides a way of accessing distributed file in a parallel machine
sc::FileOperationFailed | This is thrown when an operation on a file fails
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
MPQC::GaussianBasis_Atomic_impl | GaussianBasis_Atomic_impl implements a class interface for atomic gaussian basis set data
MPQC::GaussianBasis_Molecular_impl | GaussianBasis_Molecular_impl implements a class interface for molecular gaussian basis set data
MPQC::GaussianBasis_Shell_impl | GaussianBasis_Shell_impl implements a class interface for gaussian shell data
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::GenPetite4 | This 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::GRTCints | GRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R12 methods
sc::GuessMolecularHessian | GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates
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::HSOSKS | This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems
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::InputError | This is thrown when invalid input is provided
sc::Int1eCCA | Int1eCCA adapts CCA integrals components for use within SC
sc::Int1eCints | Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints
sc::Int1eV3 | Int1eV3 is a class wrapper for the one body part of the C language IntV3 library
sc::Int2eCCA | Int2eCCA adapts CCA integrals components for use within SC
sc::Int2eCints | Int2eCints is an interface to various specializations of two-electron integral evaluators implemented in Cints
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::IntegralCCA | IntegralCCA provides an SC client for CCA IntegralEvaluator components
sc::IntegralCints | IntegralCints computes integrals between Gaussian basis functions
MPQC::IntegralEvaluator2_impl | IntegralEvaluator2_impl implements a class interface for supplying 2-center molecular integrals
MPQC::IntegralEvaluator3_impl | IntegralEvaluator3_impl implements a class interface for supplying 3-center molecular integrals
MPQC::IntegralEvaluator4_impl | IntegralEvaluator4_impl implements a class interface for supplying 4-center molecular integrals
MPQC::IntegralEvaluatorFactory_impl | IntegralEvaluatorFactory_impl implements a component interface for supplying molecular integral evaluators
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::LimitExceeded< T > | This is thrown when a limit is exceeded
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::MaxIterExceeded | This is thrown when an iterative algorithm attempts to use more iterations than allowed
sc::MBPT2 | The MBPT2 class implements several second-order perturbation theory methods
sc::MBPT2_R12 | The MBPT2_R12 class implements several linear R12 second-order perturbation theory methods
sc::MCSearch | This performs line searches with cubic steps
sc::MemAllocFailed | This is thrown when a memory allocation fails
sc::MemoryGrp | The 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::MessageGrp | The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine
sc::MOIndexSpace | Class MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g
sc::MOIntsTransformFactory | MOIntsTransformFactory is a factory that produces MOIntsTransform objects
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::MolecularHessian | MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates
sc::Molecule | The Molecule class contains information about molecules
sc::MOPairIter | MOPairIter gives the ordering of orbital pairs
sc::MOPairIterFactory | This class produces MOPairIter objects
sc::MP2R12Energy | Class MP2R12Energy is the object that computes and maintains MP2-R12 energies
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 | OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals
sc::OneBodyDerivIntCCA | This implements 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::OneBodyIntCCA | This implements one body integrals through the CCA interface
sc::OneBodyIntCints | This implements most one body integrals in the Cints library
sc::OneBodyIntV3 | This implements most one body integrals in the IntV3 library
sc::OneBodyOneCenterDerivInt | OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center
sc::OneBodyOneCenterInt | OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions
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::OverlapOrthog | This class computes the orthogonalizing transform for a basis set
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
MPQC::Physics_Units_impl | Physics_Units_impl implements a class interface for units
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::PrefixKeyVal | PrefixKeyVal is a KeyVal that searches a different KeyVal using modified keys
sc::PrimPairsCints | PrimPairsCints contains primitive pair data
sc::ProcFileGrp | The ProcFileGrp concrete class provides an implementation of FileGrp for a single processor
sc::ProcMemoryGrp | The ProcMemoryGrp 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::ProgrammingError | This is thrown when a situations arises that should be impossible
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::R12Amplitudes | R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function
sc::R12IntEval | R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories
sc::R12IntEvalInfo | Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators
sc::R12IntsAcc | R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy) where i, j, x, and, y lie in spaces I, J, X, and Y, respectively
sc::RadialAngularIntegrator | An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator
sc::RadialIntegrator | An abstract base class for radial integrators
sc::RDMAMemoryGrp | The RDMAMemoryGrp abstract class specializes the MsgMemoryGrp class
sc::ReadMolecularHessian | ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file
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::RegionTimer | The RegionTimer class is used to record the time spent in a section of code
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::SCElementKNorm | Computed k-norm of matrix
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::SCException | This is a std::exception specialization that records information about where an exception took place
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::ShellPairCints | ShellPairCints provides all primitive pair data for a given shell pair
sc::ShellPairsCints | ShellPairsCints contains primitive pair data for all shell pairs
sc::ShellRotation | Compute the transformation matrices that maps a set of Cartesian functions 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
MPQC::SimpleDriver_impl | Symbol "MPQC.SimpleDriver" (version 0.2)
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::SpatialMOPairIter | SpatialMOPairIter gives the ordering of pairs of spatial orbitals
sc::SpatialMOPairIter_eq | SpatialMOPairIter_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_neq | SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces
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::StringKeyVal | StringKeyVal is a base class for KeyVal implementations that store all values in a string format
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::SyscallFailed | This is thrown when an system call fails with an errno
sc::SystemException | This is thrown when a system problem occurs
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::ThreadLockHolder | Acquire a lock on creation and release it on destruction
sc::Timer | The Timer class uses RegionTimer to time intervals in an exception safe manner
sc::ToleranceExceeded | This is thrown when when some tolerance is exceeded
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::TwoBodyDerivIntCCA | This implements two body derivative integrals through the CCA interface
sc::TwoBodyDerivIntCints | This implements electron repulsion derivative integrals in the IntV3 library
sc::TwoBodyDerivIntV3 | This implements electron repulsion derivative integrals in the IntV3 library
sc::TwoBodyGrid | Class TwoBodyGrid describes a set of coordinates of 2 particles
sc::TwoBodyInt | This is an abstract base type for classes that compute integrals involving two electrons
sc::TwoBodyIntCCA | This implements two body integrals through the CCA interface
sc::TwoBodyIntCints | This implements electron repulsion integrals in the IntCints library
sc::TwoBodyIntV3 | This implements electron repulsion integrals in the IntV3 library
sc::TwoBodyMOIntsTransform | TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation
sc::TwoBodyMOIntsTransform::MOSpaces | Predefined enumerated type for the MO spaces
sc::TwoBodyMOIntsTransform_ijxy | TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation
sc::TwoBodyMOIntsTransform_ikjy | TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation
sc::TwoBodyMOIntsTransform_ixjy | TwoBodyMOIntsTransform_ixjy computes (ix|jy) integrals using parallel integrals-direct AO->MO transformation
sc::TwoBodyThreeCenterDerivInt | This is an abstract base type for classes that compute three centers integrals involving two electrons
sc::TwoBodyThreeCenterInt | This is an abstract base type for classes that compute integrals involving two electrons in three Gaussian functions
sc::TwoBodyThreeCenterIntV3 | This implements electron repulsion integrals involving three centers in the IntV3 library
sc::TwoBodyTwoCenterDerivInt | This is an abstract base type for classes that compute two centers integrals involving two electrons
sc::TwoBodyTwoCenterInt | This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions
sc::TwoBodyTwoCenterIntV3 | This implements electron repulsion integrals involving two centers in the IntV3 library
sc::UHF | This provides an unrestricted Hartree-Fock implementation
sc::UKS | This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems
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