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MPQC Compound List

Here are the classes, structs, unions and interfaces with brief descriptions:
AccResult< T >This associates a result datum with an accuracy
AccResultInfoThis is like ResultInfo but the accuracy with which a result was computed as well as the desired accuracy are stored
ActiveMsgMemoryGrpThe ActiveMsgMemoryGrp abstract class specializes the MsgMemoryGrp class
AngularIntegratorAn abstract base class for angular integrators
AtomInfoInformation about atoms
BcastStateThis creates and forwards/retrieves data from either a BcastStateRecv or a BcastStateSend depending on the value of the argument to constructor
BcastStateInBinBcastStateBin 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
BcastStateRecvBcastStateRecv does the receive part of a broadcast of an object to all nodes
BcastStateSendBcastStateSend does the send part of a broadcast of an object to all nodes
Becke88XFunctionalImplements Becke's 1988 exchange functional
BeckeIntegrationWeightImplements Becke's integration weight scheme
BendSimpleCoDescribes an bend internal coordinate of a molecule
BFGSUpdateThe DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb, and Shanno hessian update scheme
CartesianIterCartesianIter gives the ordering of the Cartesian functions within a shell for the particular integrals specialization
CartMolecularCoorImplements Cartesian coordinates in a way suitable for use in geometry optimizations
CharacterTableWorkable character table for all of the non-cubic point groups
ClassDescThis class is used to contain information about classes
ClassKeyProvides a key into a map of classes
CLHFCLHF is a Hartree-Fock specialization of CLSCF
CLSCFBase for classes implementing a self-consistent procedure for closed-shell molecules
ComputeMeans of keeping results up to date
ConnollyShapeDiscreteConnollyShape and ConnollyShape should produce the same result
ConvergenceUsed by the optimizer to determine when an optimization is converged
CorrelationTableCorrelation table between two point groups
DebuggerDescribes what should be done when a catastrophic error causes unexpected program termination
DenFunctionalAn abstract base class for density functionals
DenIntegratorAn abstract base class for integrating the electron density
DerivCentersDerivCenters keeps track the centers that derivatives are taken with respect to
DescribedClassClasses which need runtime information about themselves and their relationship to other classes can virtually inherit from DescribedClass
DFPUpdateUsed to specify a Davidson, Fletcher, and Powell hessian update scheme
DiagSCMatrixThe SymmSCMatrix class is the abstract base class for diagonal double valued matrices
DIISDIIS extrapolation
DiscreteConnollyShapeDiscreteConnollyShape and ConnollyShape should produce the same result
DistSCMatrixKitThe DistSCMatrixKit produces matrices that work in a many processor environment
DistShellPairDistributes shell pairs either statically or dynamically
EFCOptImplements eigenvector following as described by Baker in J
EulerMaclaurinRadialIntegratorAn implementation of a radial integrator using the Euler-Maclaurin weights and grid points
ExEnvUsed to find out about how the program is being run
FinDispMolecularHessianComputes 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
FunctionAbstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point
G96XFunctionalImplements the Gill 1996 (G96) exchange functional
GaussianBasisSetUsed describe a basis set composed of atomic gaussian orbitals
GaussianBasisSet::ValueDataThis holds scratch data needed to compute basis function values
GaussianShellA Gaussian orbital shell
GaussLegendreAngularIntegratorAn implementation of an angular integrator using the Gauss-Legendre weights and grid points
HessianUpdateThe HessianUpdate abstract class is used to specify a hessian update scheme
HSOSHFHSOSHF is a Hartree-Fock specialization of HSOSSCF
HSOSSCFBase for classes implementing a self-consistent procedure for high-spin open-shell molecules
IdentifierIdentifier's are used to distinguish and order objects
IdentityIdentity gives objects a unique identity and ordering relationship relative to all other objects
IdentityTransformThe IdentityTransform is a special case of NonlinearTransform were no transformation takes place
Int1eV3Int2eV3 is a class wrapper for the one body part of the C language IntV3 library
Int2eV3Int2eV3 is a class wrapper for the two body part of the C language IntV3 library
IntCoorThe IntCoor abstract class describes an internal coordinate of a molecule
IntCoorGenIntCoorGen generates a set of simple internal coordinates for a molecule
IntegralThe Integral abstract class acts as a factory to provide objects that compute one and two electron integrals
IntegralV3IntegralV3 computes integrals between Gaussian basis functions
IntegrationWeightAn abstract base class for computing grid weights
intMessageGrpUses integer message types to send and receive messages
IntMolecularCoorThe IntMolecularCoor abstract class describes a molecule's coordinates in terms of internal coordinates
IrreducibleRepresentationInformation associated with a particular irreducible representation of a point group
KeyValDesigned to simplify the process of allowing a user to specify keyword/value associations to a C++ program
LebedevLaikovIntegratorAn implementation of a Lebedev angular integrator
LineOptThe LineOpt abstract class is used to perform one dimensional optimizations
LinIPSimpleCoDescribes an in-plane component of a linear bend internal coordinate of a molecule
LinOPSimpleCoDescribes an out-of-plane component of a linear bend internal coordinate of a molecule
LocalSCMatrixKitThe LocalSCMatrixKit produces matrices that work in a single processor environment
LSDACFunctionalAn abstract base class for local correlation functionals
LYPCFunctionalImplements the Lee, Yang, and Parr functional
MBPT2Implements several second-order perturbation theory methods
MemoryGrpThe 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
MessageGrpThe MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine
MolecularCoorThe MolecularCoor abstract class describes the coordinate system used to describe a molecule
MolecularEnergyThe MolecularEnergy abstract class inherits from the Function class
MolecularFormulaUsed to calculate the molecular formula of a Molecule
MolecularFrequenciesUsed to compute the molecular frequencies and thermodynamic information
MoleculeInformation about molecules
MPIMessageGrpConcrete implementation of MessageGrp that uses the MPI 1 library
mPW91XFunctionalImplements a modified 1991 Perdew-Wang exchange functional
MsgMemoryGrpA MsgMemoryGrp that initializes its data using a messagegrp
MsgStateBufRecvThe MsgStateBufRecv is an abstract base class that buffers objects sent through a MessageGrp
MsgStateRecvThe MsgStateRecv is an abstract base class that receives objects from nodes in a MessageGrp
MsgStateSendThe MsgStateSend is an abstract base class that sends objects to nodes in a MessageGrp
MTMPIMemoryGrpThis 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
NElFunctionalThe NElFunctional computes the number of electrons
NonlinearTransformTransforms between two nonlinear coordinate systems
OneBodyDerivIntOneBodyInt is an abstract base class for objects that compute one body derivative integrals
OneBodyDerivIntV3This implements one body derivative integrals in the IntV3 library
OneBodyIntOneBodyInt is an abstract base class for objects that compute integrals between two basis functions
OneBodyIntV3This implements most one body integrals in the IntV3 library
OneBodyWavefunctionA OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem
OptimizeAbstract base class for classes that find the extreme points of Function's
P86CFunctionalImplements the Perdew 1986 (P86) correlation functional
ParentClassGives one parent class of a class
ParentClassesGives a list of parent classes of a class
ParsedKeyValConverts textual information into keyword/value assocations
PBECFunctionalImplements the Perdew-Burke-Ernzerhof (PBE) correlation functional
PBEXFunctionalImplements the Perdew-Burke-Ernzerhof (PBE) exchange functional
PointGroupReally a place holder for a CharacterTable
PointInputDataContains data needed at each point by a DenFunctional
PointOutputDataContains data generated at each point by a DenFunctional
PowellUpdateUsed to specify a Powell hessian update
ProcMemoryGrpThe ProcMessageGrp concrete class provides an implementation of MemoryGrp for a single processor
ProcMessageGrpProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node
ProcThreadGrpPrivides a concrete thread group appropriate for an environment where there is only one thread
PthreadThreadGrpPrivides a concrete thread group appropriate for an environment where pthreads is available
PumaThreadGrpPrivides a concrete thread group appropriate for the intel teraflops machine
PW86XFunctionalImplements the Perdew-Wang 1986 (PW86) Exchange functional
PW91CFunctionalThe Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional
PW91XFunctionalThe Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional
PW92LCFunctionalImplements the PW92 local (LSDA) correlation term
PZ81LCFunctionalImplements the PZ81 local (LSDA) correlation functional
QNewtonOptThe QNewtonOpt implements a quasi-Newton optimization scheme
RadialAngularIntegratorAn implementation of an integrator using any combination of a RadianIntegrator and an AngularIntegrator
RadialIntegratorAn abstract base class for radial integrators
RedundantCartesianIterRedundantCartesianIter objects loop through all possible combinations of a given number of axes
RedundantCartesianSubIterLike RedundantCartesianIter, except a, b, and c are fixed to a given value
RedundMolecularCoorRedundant set of simple internal coordinates
Ref< T >A template class that maintains references counts
RefBaseProvides a few utility routines common to all Ref template instantiations
RefCountThe base class for all reference counted objects
RefDiagSCMatrixSmart pointer to an DiagSCMatrix specialization
RefSCDimensionSmart pointer to an SCDimension specialization
RefSCMatrixSmart pointer to an SCMatrix specialization
RefSCVectorSmart pointer to an SCVector specialization
RefSymmSCMatrixSmart pointer to an SCSymmSCMatrix specialization
ReplSCMatrixKitThe 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
ResultInfoThis is a base class for all of Compute's result types
SavableStateBase class for objects that can save/restore state
SavableStateProxyCreate a proxy for a SavableState object
ScaledTorsSimpleCoDescribes an scaled torsion internal coordinate of a molecule
SCBlockInfoSCBlockInfo contains blocking information for the SCDimension class
SCDimensionUsed to determine the size and blocking of matrices
SCElementOpObjects of class SCElementOp are used to perform operations on the elements of matrices
SCElementOp2Very similar to the SCElementOp class except that pairs of blocks are treated simultaneously
SCElementOp3Very similar to the SCElementOp class except that a triplet of blocks is treated simultaneously
SCExtrapDataSCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation
SCExtrapErrorSCExtrapError holds the error data needed by SelfConsistentExtrapolation
SCFBase for all classes that use a self-consistent field procedure to solve an effective one body problem
SCFormIOThis utility class is used to print only on node 0 and to provide attractive indentation of output
SCMatrixAbstract base class for general double valued n by m matrices
SCMatrixBlockSCMatrixBlock is the base clase for all types of blocks that comprise matrices and vectors
SCMatrixBlockIterUsed to described iterates that loop through the elements in a block
SCMatrixDiagBlockThe SCMatrixDiagBlock describes a diagonal piece of a matrix
SCMatrixDiagSubBlockThe SCMatrixDiagSubBlock describes a diagonal subblock of a matrix
SCMatrixKitThe SCMatrixKit abstract class acts as a factory for producing matrices
SCMatrixLTriBlockThe SCMatrixLTriBlock describes a triangular piece of a matrix
SCMatrixLTriSubBlockThe SCMatrixLTriSubBlock describes a triangular subblock of a matrix
SCMatrixRectBlockThe SCMatrixRectBlock describes a rectangular piece of a matrix
SCMatrixRectSubBlockThe SCMatrixRectSubBlock describes a rectangular piece of a matrix
SCMatrixSubblockIterObjects of class SCMatrixSubblockIter are used to iterate through the blocks of a matrix
scprintfThis class allows printf like output to put sent to an ostream
SCVectorAbstract base class for double valued vectors
SCVectorSimpleBlockThe SCVectorSimpleBlock describes a piece of a vector
SCVectorSimpleSubBlockThe SCVectorSimpleSubBlock describes a subblock of a vector
SelfConsistentExtrapolationThe SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a self consistent solution, such as,
SetIntCoorDescribes a set of internal coordinates
ShapeA Shape is a Volume represents an 3D solid
ShellRotationCompute the transformation matrices that maps a set of Cartesian functions into to another set of Cartesian functions in a rotated coordinate system
ShmMemoryGrpThe ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp
ShmMessageGrpImplementation of MessageGrp that allows multiple process to be started that communicate with shared memory
SimpleCoThe SimpleCo abstract class describes a simple internal coordinate of a molecule
SlaterXFunctionalImplements the Slater exchange functional
SOBasisA SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis
SOTransformSOTransform maintains a list of AO shells that are be used to compute the SO
SOTransformFunctionSOTransformShell describes how an AO function contributes to an SO function in a particular SO shell
SOTransformShellSOTransformShell 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
StateInRestores objects that derive from SavableState
StateInBinRead objects written with StateOutBin
StateInFileReads state information from a file
StateInTextReads state information written with StateOutText
StateOutSerializes objects that derive from SavableState
StateOutBinSave state to a binary file
StateOutFileWrites state information to files
StateOutTextWrites out state information in an almost human readable format
StateRecvStateRecv is a concrete specialization of MsgStateRecv that does the receive part of point to point communication in a MessageGrp
StateSendStateSend is a concrete specialization of MsgStateSend that does the send part of point to point communication in a MessageGrp
StdDenFunctionalUsed to construct the standard density functionals
StreSimpleCoDescribes an stretch internal coordinate of a molecule
SumDenFunctionalThe SumDenFunctional computes energies and densities using the a sum of energy density functions method
SumIntCoorSumIntCoor is used to construct linear combinations of internal coordinates
SymmetryOperation3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection
SymmMolecularCoorDerives from IntMolecularCoor
SymmSCMatrixAbstract base class for symmetric double valued matrices
SymRepN dimensional matrix representation of a symmetry operation, such as a rotation or reflection
ThreadThe Thread abstract class defines an interface which must be implemented by classes wishing to be run as threads
ThreadGrpThe ThreadGrp abstract class provides a means to manage separate threads of control
ThreadLockThe ThreadLock abstract class provides mutex locks to be used in conjunction with ThreadGrp's
TorsSimpleCoDescribes an torsion internal coordinate of a molecule
TranslateDataGeneric data translation
TranslateDataByteSwapData translation to an external representation with bytes swapped
TranslateDataInConvert data from other formats
TranslateDataOutConvert data to other formats
TwoBodyDerivIntThis is an abstract base type for classes that compute integrals involving two electrons
TwoBodyDerivIntV3This implements electron repulsion derivative integrals in the IntV3 library
TwoBodyIntThis is an abstract base type for classes that compute integrals involving two electrons
TwoBodyIntV3This implements electron repulsion integrals in the IntV3 library
UnionShapeA UnionShape is volume enclosed by a set of Shape's
UnitsUsed to perform unit converions
UnrestrictedSCFA base class for unrestricted self-consistent-field methods
VDWShapeDescribes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom
VolumeA Volume is a Function of three variables
VWN1LCFunctionalThe VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair)
VWN2LCFunctionalThe VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and Nusair)
VWN3LCFunctionalThe VWN3LCFunctional computes energies and densities using the VWN3 local correlation term (from Vosko, Wilk, and Nusair)
VWN4LCFunctionalThe VWN4LCFunctional computes energies and densities using the VWN4 local correlation term (from Vosko, Wilk, and Nusair)
VWN5LCFunctionalThe VWN5LCFunctional computes energies and densities using the VWN5 local correlation term (from Vosko, Wilk, and Nusair)
VWNLCFunctionalAn abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are derived
WavefunctionA Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet
XalphaFunctionalImplements the Xalpha exchange functional

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