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 |