| NMPQC | |
| CCartesianIterCCA | |
| CChemistry_Molecule_impl | Symbol "MPQC.Chemistry_Molecule" (version 0.2) |
| CChemistry_MoleculeViewer_impl | Symbol "MPQC.Chemistry_MoleculeViewer" (version 0.2) |
| CChemistry_QC_Model_impl | Symbol "MPQC.Chemistry_QC_Model" (version 0.2) |
| CChemistry_QC_ModelFactory_impl | Symbol "MPQC.Chemistry_QC_ModelFactory" (version 0.2) |
| CChemistryOpt_CoordinateModel_impl | Symbol "MPQC.ChemistryOpt_CoordinateModel" (version 0.2) |
| CComponentClassDescription_impl | Symbol "MPQC.ComponentClassDescription" (version 0.2) |
| CComponentFactory_impl | Symbol "MPQC.ComponentFactory" (version 0.2) |
| CGaussianBasis_Atomic_impl | Symbol "MPQC.GaussianBasis_Atomic" (version 0.2) |
| CGaussianBasis_Molecular_impl | Symbol "MPQC.GaussianBasis_Molecular" (version 0.2) |
| CGaussianBasis_Shell_impl | Symbol "MPQC.GaussianBasis_Shell" (version 0.2) |
| CIntegralEvaluator2_impl | Symbol "MPQC.IntegralEvaluator2" (version 0.2) |
| CIntegralEvaluator3_impl | Symbol "MPQC.IntegralEvaluator3" (version 0.2) |
| CIntegralEvaluator4_impl | Symbol "MPQC.IntegralEvaluator4" (version 0.2) |
| CIntegralEvaluatorFactory_impl | Symbol "MPQC.IntegralEvaluatorFactory" (version 0.2) |
| CPhysics_Units_impl | Symbol "MPQC.Physics_Units" (version 0.2) |
| CSimpleDriver_impl | Symbol "MPQC.SimpleDriver" (version 0.2) |
| Nsc | |
| CAccResult | This associates a result datum with an accuracy |
| CAccResultInfo | This is like ResultInfo but the accuracy with which a result was computed as well as the desired accuracy are stored |
| CAccumEffectiveH | |
| CAccumH | |
| CAccumHNull | |
| CActiveMsgMemoryGrp | The ActiveMsgMemoryGrp abstract class specializes the MsgMemoryGrp class |
| CAggregateKeyVal | This takes several KeyVal objects and makes them look like one KeyVal object |
| CALevelShift | |
| CAlgorithmException | This exception is thrown whenever a problem with an algorithm is encountered |
| CAngularIntegrator | An abstract base class for angular integrators |
| CAnimatedObject | |
| CAppearance | |
| CARMCIMemoryGrp | The ARMCIMemoryGrp concrete class provides an implementation of MsgMemoryGrp |
| CAssignedKeyVal | This class allows keyval associations to be set up by the program, rather than determined by an external file |
| CAtomInfo | Information about atoms |
| CAtomProximityColorizer | |
| Cauto_vec | The auto_vec class functions much like auto_ptr, except it contains references to arrays |
| CAVLMap | |
| Citerator | |
| CAVLMapNode | |
| CAVLSet | |
| Citerator | |
| CBacktrack | |
| CBasisFileSet | |
| CBatchElectronDensity | This a more highly optimized than ElectronDensity since everything is precomputed |
| CBcastState | This creates and forwards/retrieves data from either a BcastStateRecv or a BcastStateSend depending on the value of the argument to constructor |
| CBcastStateInBin | 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 |
| CBcastStateRecv | BcastStateRecv does the receive part of a broadcast of an object to all nodes |
| CBcastStateSend | BcastStateSend does the send part of a broadcast of an object to all nodes |
| CBecke88XFunctional | Implements Becke's 1988 exchange functional |
| CBeckeIntegrationWeight | Implements Becke's integration weight scheme |
| CBEMSolvent | |
| CBEMSolventH | |
| CBendSimpleCo | Describes an bend internal coordinate of a molecule |
| CBFGSUpdate | The DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb, and Shanno hessian update scheme |
| CBiggestContribs | |
| CBitArrayLTri | |
| CBLevelShift | |
| CBlockedDiagSCMatrix | |
| CBlockedSCElementOp | |
| CBlockedSCElementOp2 | |
| CBlockedSCElementOp3 | |
| CBlockedSCMatrix | |
| CBlockedSCMatrixKit | |
| CBlockedSCVector | |
| CBlockedSymmSCMatrix | |
| CBuildIntV3 | |
| Ccanonical_aaaa | If the shell loop structure has 8 fold symmetry, then this should be used as the template argument to GPetite4 |
| Ccanonical_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 |
| Ccanonical_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 |
| Ccanonical_abcd | If the shell loop structure has no symmetry, then this should be used as the template argument to GPetite4 |
| CCartesianIter | CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integrals specialization |
| CCartesianIterCCA | |
| CCartesianIterCints | |
| CCartesianIterV3 | |
| CCartMolecularCoor | Implements Cartesian coordinates in a way suitable for use in geometry optimizations |
| CCCAEnv | Handles embedded CCA frameworks |
| CCharacterTable | Workable character table for all of the non-cubic point groups |
| CClassDesc | This class is used to contain information about classes |
| CCLHF | CLHF is a Hartree-Fock specialization of CLSCF |
| CCLKS | This provides a Kohn-Sham implementation for closed-shell systems |
| CCLSCF | Base for classes implementing a self-consistent procedure for closed-shell molecules |
| CColor | |
| Ccommbuf_struct | |
| CCompute | Means of keeping results up to date |
| CConnollyShape | DiscreteConnollyShape and ConnollyShape should produce the same result |
| Ccontribution | |
| CConvergence | Used by the optimizer to determine when an optimization is converged |
| CCorrelationTable | Correlation table between two point groups |
| CCS2Sphere | |
| CCSGrad34Qbtr | |
| CCSGradErep12Qtr | |
| CCSGradS2PDM | |
| CDebugger | Describes what should be done when a catastrophic error causes unexpected program termination |
| CDenFunctional | An abstract base class for density functionals |
| CDenIntegrator | An abstract base class for integrating the electron density |
| CDensityColorizer | |
| Cder_centersv3_t | |
| CDerivCenters | DerivCenters keeps track the centers that derivatives are taken with respect to |
| CDescribedClass | Classes which need runtime information about themselves and their relationship to other classes can virtually inherit from DescribedClass |
| CDescribedClassProxy | |
| CDescribedMemberDatum | |
| CDFPUpdate | Used to specify a Davidson, Fletcher, and Powell hessian update scheme |
| CDiagMolecularHessian | DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix |
| CDiagSCMatrix | The SymmSCMatrix class is the abstract base class for diagonal double valued matrices |
| CDiagSCMatrixdouble | |
| CDIIS | DIIS extrapolation |
| CDipoleData | |
| CDipoleIntV3 | |
| CDiscreteConnollyShape | DiscreteConnollyShape and ConnollyShape should produce the same result |
| CDistDiagSCMatrix | |
| CDistSCMatrix | |
| CDistSCMatrixKit | The DistSCMatrixKit produces matrices that work in a many processor environment |
| CDistSCMatrixListSubblockIter | |
| CDistSCVector | |
| CDistShellPair | Distributes shell pairs either statically or dynamically |
| CSharedData | This is used to store data that must be shared between all cooperating shell pairs |
| Cdistsize_t | |
| CDistSymmSCMatrix | |
| CEAVLMMap | |
| Citerator | |
| CEAVLMMapNode | |
| CEdge | |
| CEFCOpt | Implements eigenvector following as described by Baker in J |
| CEfieldDotVectorData | |
| CEfieldDotVectorIntV3 | |
| CElectronDensity | This is a Volume that computer the electron density |
| CEriCints | EriCints is a specialization of Int2eCints that computes electron repulsion integrals |
| CEulerMaclaurinRadialIntegrator | An implementation of a radial integrator using the Euler-Maclaurin weights and grid points |
| CExEnv | Used to find out about how the program is being run |
| CExtendedHuckelWfn | |
| CExtentData | |
| CFeatureNotImplemented | This is thrown when an attempt is made to use a feature that is not yet implemented |
| CFileGrp | The FileGrp abstract class provides a way of accessing distributed file in a parallel machine |
| CFileOperationFailed | This is thrown when an operation on a file fails |
| CFileRender | |
| CFinDispMolecularHessian | Computes the molecular hessian by finite displacements of gradients |
| CFJT | |
| CForceLink | This, together with ForceLinkBase, is used to force code for particular classes to be linked into executables |
| CForceLinkBase | This, together with ForceLink, is used to force code for particular classes to be linked into executables |
| CFreeData | |
| CFunction | Abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point |
| CG96XFunctional | Implements the Gill 1996 (G96) exchange functional |
| CGaussianBasisSet | Used describe a basis set composed of atomic gaussian orbitals |
| CValueData | This holds scratch data needed to compute basis function values |
| CGaussianShell | A Gaussian orbital shell |
| CGaussLegendreAngularIntegrator | An implementation of an angular integrator using the Gauss-Legendre weights and grid points |
| CGaussTriangleIntegrator | |
| CGBuild | |
| CGDIISOpt | |
| CGenPetite4 | This class is an abstract base to a generalized four index petite list |
| CGetLongOpt | |
| CGlobalCounter | |
| CGlobalMsgIter | |
| CGPetite4 | This class provides a generalized four index petite list |
| CGradDensityColorizer | |
| CGrpArithmeticAndReduce | |
| CGrpArithmeticOrReduce | |
| CGrpArithmeticXOrReduce | |
| CGrpFunctionReduce | |
| CGrpMaxReduce | |
| CGrpMinReduce | |
| CGrpProductReduce | |
| CGrpReduce | |
| CGrpSumReduce | |
| CGRTCints | GRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R12 methods |
| CGSGeneralEffH | |
| CGSHighSpinEffH | |
| CGuessMolecularHessian | GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates |
| CHCoreWfn | |
| CHessianUpdate | The HessianUpdate abstract class is used to specify a hessian update scheme |
| CHSOSHF | HSOSHF is a Hartree-Fock specialization of HSOSSCF |
| CHSOSKS | This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems |
| CHSOSSCF | Base for classes implementing a self-consistent procedure for high-spin open-shell molecules |
| CHSOSV1Erep1Qtr | |
| CHypercubeGMI | |
| CHypercubeTopology | |
| CIdentifier | Identifier's are used to distinguish and order objects |
| CIdentity | Identity gives objects a unique identity and ordering relationship relative to all other objects |
| CIdentityTransform | The IdentityTransform is a special case of NonlinearTransform were no transformation takes place |
| CImplicitSurfacePolygonizer | |
| CInputError | This is thrown when invalid input is provided |
| CInt1eCCA | Int1eCCA adapts CCA integrals components for use within SC |
| CInt1eCints | Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints |
| CInt1eV3 | Int1eV3 is a class wrapper for the one body part of the C language IntV3 library |
| CInt2eCCA | Int2eCCA adapts CCA integrals components for use within SC |
| CInt2eCints | Int2eCints is an interface to various specializations of two-electron integral evaluators implemented in Cints |
| CInt2eV3 | Int2eV3 is a class wrapper for the two body part of the C language IntV3 library |
| Cstore_list | |
| CIntCoor | The IntCoor abstract class describes an internal coordinate of a molecule |
| CIntCoorGen | IntCoorGen generates a set of simple internal coordinates for a molecule |
| CIntegral | The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals |
| CIntegralCCA | IntegralCCA provides an SC client for CCA IntegralEvaluator components |
| CIntegralCints | IntegralCints computes integrals between Gaussian basis functions |
| CIntegralKey | |
| CIntegralLink | |
| CIntegralStorer | |
| CIntegralV3 | IntegralV3 computes integrals between Gaussian basis functions |
| CIntegrationWeight | An abstract base class for computing grid weights |
| Cintlist_struct | |
| CintMessageGrp | Uses integer message types to send and receive messages |
| CIntMolecularCoor | The IntMolecularCoor abstract class describes a molecule's coordinates in terms of internal coordinates |
| CIntV3Arraydouble2 | |
| CIntV3Arraydouble3 | |
| CIntV3Arraydoublep2 | |
| CIntV3Arraydoublep3 | |
| CIntV3Arraydoublep4 | |
| CIntV3Arrayint3 | |
| CIntV3Arrayint4 | |
| Cip_cwk_stack_struct | |
| Cip_keyword_tree_list_struct | |
| Cip_keyword_tree_struct | |
| Cip_string_list_struct | |
| CIPV2 | |
| CIrreducibleRepresentation | Information associated with a particular irreducible representation of a point group |
| CIsosurfaceGen | |
| CISphericalTransform | This describes a solid harmonic to Cartesian transform |
| CISphericalTransformCCA | |
| CISphericalTransformCints | |
| CISphericalTransformV3 | |
| CKeyVal | Designed to simplify the process of allowing a user to specify keyword/value associations to a C++ program |
| CKeyValValue | |
| CKeyValValueboolean | |
| CKeyValValuechar | |
| CKeyValValuedouble | |
| CKeyValValuefloat | |
| CKeyValValueint | |
| CKeyValValuepchar | |
| CKeyValValueRefDescribedClass | |
| CKeyValValuesize | |
| CKeyValValueString | |
| CKeyValValuestring | |
| CLebedevLaikovIntegrator | An implementation of a Lebedev angular integrator |
| CLevelShift | |
| CLibintStaticInterface | |
| CLibr12StaticInterface | |
| CLimitExceeded | This is thrown when a limit is exceeded |
| CLineOpt | The LineOpt abstract class is used to perform one dimensional optimizations |
| CLinIPSimpleCo | Describes an in-plane component of a linear bend internal coordinate of a molecule |
| CLinOPSimpleCo | Describes an out-of-plane component of a linear bend internal coordinate of a molecule |
| CLocalCLHFContribution | |
| CLocalCLHFEnergyContribution | |
| CLocalCLHFGradContribution | |
| CLocalCLKSContribution | |
| CLocalCLKSEnergyContribution | |
| CLocalDiagSCMatrix | |
| CLocalGBuild | |
| CLocalHSOSKSContribution | |
| CLocalHSOSKSEnergyContribution | |
| CLocalLBGBuild | |
| CLocalOSSContribution | |
| CLocalOSSEnergyContribution | |
| CLocalOSSGradContribution | |
| CLocalSCMatrix | |
| CLocalSCMatrixKit | The LocalSCMatrixKit produces matrices that work in a single processor environment |
| CLocalSCVector | |
| CLocalSymmSCMatrix | |
| CLocalTBGrad | |
| CLocalTCContribution | |
| CLocalTCEnergyContribution | |
| CLocalTCGradContribution | |
| CLocalUHFContribution | |
| CLocalUHFEnergyContribution | |
| CLocalUHFGradContribution | |
| CLocalUKSContribution | |
| CLocalUKSEnergyContribution | |
| CLSDACFunctional | An abstract base class for local correlation functionals |
| CLYPCFunctional | Implements the Lee, Yang, and Parr functional |
| CMachineTopology | |
| Cmat3 | |
| Cmat4 | |
| CMaterial | |
| CMaxIterExceeded | This is thrown when an iterative algorithm attempts to use more iterations than allowed |
| CMBPT2 | Implements several second-order perturbation theory methods |
| CMBPT2_R12 | Implements several linear R12 second-order perturbation theory methods |
| CMCSearch | This performs line searches with cubic steps |
| CMemAllocFailed | This is thrown when a memory allocation fails |
| CMemoryDataRequest | |
| CMemoryDataRequestQueue | |
| CMemoryGrp | The MemoryGrp abstract class provides a way of accessing distributed memory in a parallel machine |
| CMemoryGrpBuf | The MemoryGrpBuf class provides access to pieces of the global shared memory that have been obtained with MemoryGrp |
| CMemoryIter | |
| Cmessage_struct | |
| CMessageGrp | The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine |
| CMOIndexSpace | Class MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g |
| CMOIntsTransformFactory | MOIntsTransformFactory is a factory that produces MOIntsTransform objects |
| CMOLagrangian | |
| CMolecularCoor | The MolecularCoor abstract class describes the coordinate system used to describe a molecule |
| CMolecularEnergy | The MolecularEnergy abstract class inherits from the Function class |
| CMolecularFormula | Used to calculate the molecular formula of a Molecule |
| CMolecularFrequencies | Used to compute the molecular frequencies and thermodynamic information |
| CMolecularHessian | MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates |
| CMolecule | Information about molecules |
| CMoleculeColorizer | |
| CMolEnergyConvergence | |
| CMolFreqAnimate | |
| CMOPairIter | MOPairIter gives the ordering of orbital pairs |
| CMOPairIterFactory | This class produces MOPairIter objects |
| CMP2BasisExtrap | |
| CMP2R12Energy | Class MP2R12Energy is the object that computes and maintains MP2-R12 energies |
| CMPIMessageGrp | Concrete implementation of MessageGrp that uses the MPI 1 library |
| CMPQCIn | |
| CMPQCInDatum | |
| CmPW91XFunctional | Implements a modified 1991 Perdew-Wang exchange functional |
| Cmsgbuf_struct | |
| CMsgMemoryGrp | A MsgMemoryGrp that initializes its data using a messagegrp |
| CMsgStateBufRecv | The MsgStateBufRecv is an abstract base class that buffers objects sent through a MessageGrp |
| CMsgStateRecv | The MsgStateRecv is an abstract base class that receives objects from nodes in a MessageGrp |
| CMsgStateSend | The MsgStateSend is an abstract base class that sends objects to nodes in a MessageGrp |
| CMTMPIMemoryGrp | This MemoryGrp class requires a MT-safe MPI implementation |
| CNCAccResult | This associates a result non-class datum with an accuracy |
| CNCResult | This is similar to Result, but can be used with non-class types |
| CNElFunctional | The NElFunctional computes the number of electrons |
| CNewP86CFunctional | |
| CNewtonOpt | |
| CNonlinearTransform | Transforms between two nonlinear coordinate systems |
| CNonreentrantUncappedTorusHoleShape | |
| COneBody3IntOp | |
| COneBodyDerivInt | OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals |
| COneBodyDerivIntCCA | This implements one body derivative integrals |
| COneBodyDerivIntV3 | This implements one body derivative integrals in the IntV3 library |
| COneBodyInt | OneBodyInt is an abstract base class for objects that compute integrals between two basis functions |
| COneBodyIntCCA | This implements one body integrals through the CCA interface |
| COneBodyIntCints | This implements most one body integrals in the Cints library |
| COneBodyIntIter | |
| COneBodyIntOp | |
| COneBodyIntV3 | This implements most one body integrals in the IntV3 library |
| COneBodyOneCenterDerivInt | OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center |
| COneBodyOneCenterInt | OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions |
| COneBodyOneCenterWrapper | |
| COneBodySOInt | |
| COneBodyWavefunction | A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem |
| COOGLRender | |
| COptimize | Abstract base class for classes that find the extreme points of Function's |
| COrbital | |
| COSSHF | |
| COSSSCF | |
| COutSimpleCo | |
| COverlapOrthog | This class computes the orthogonalizing transform for a basis set |
| CP86CFunctional | Implements the Perdew 1986 (P86) correlation functional |
| CParallelRegionTimer | |
| CParameter | |
| CParentClass | Gives one parent class of a class |
| CParentClasses | Gives a list of parent classes of a class |
| CParsedKeyVal | Converts textual information into keyword/value assocations |
| CPBECFunctional | Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional |
| CPBEXFunctional | Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional |
| CPetiteList | |
| CPointChargeData | |
| CPointChargeIntV3 | |
| CPointGroup | Really a place holder for a CharacterTable |
| CPointInputData | Contains data needed at each point by a DenFunctional |
| CSpinData | |
| CPointOutputData | Contains data generated at each point by a DenFunctional |
| CPool | |
| CPoolData | |
| CPowellUpdate | Used to specify a Powell hessian update |
| CPrefixKeyVal | PrefixKeyVal is a KeyVal that searches a different KeyVal using modified keys |
| Cprim_pair_t | |
| CPrimPairsCints | PrimPairsCints contains primitive pair data |
| CProcFileGrp | The ProcFileGrp concrete class provides an implementation of FileGrp for a single processor |
| CProcMemoryGrp | The ProcMemoryGrp concrete class provides an implementation of MemoryGrp for a single processor |
| CProcMessageGrp | ProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node |
| CProcThreadGrp | Privides a concrete thread group appropriate for an environment where there is only one thread |
| CProgrammingError | This is thrown when a situations arises that should be impossible |
| CPsiCCSD | PsiCCSD is a concrete implementation of Psi CCSD wave function |
| CPsiCCSD_T | PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function |
| CPsiCLHF | PsiCLHF is a concrete implementation of Psi RHF wave function |
| CPsiEffH | |
| CPsiExEnv | PsiExEnv specifies a Psi calculation |
| CPsiFile11 | PsiFile11 is a Psi gradient file |
| CPsiHSOSHF | PsiHSOSHF is a concrete implementation of Psi ROHF wave function |
| CPsiInput | PsiInput is a Psi input file |
| CPsiSCF | PsiSCF is an abstract base for all Psi SCF wave functions |
| CPsiUHF | PsiUHF is a concrete implementation of Psi UHF wave function |
| CPsiWavefunction | PsiWavefunction is an abstract base for all Psi wave functions |
| CPthreadThreadGrp | Privides a concrete thread group appropriate for an environment where pthreads is available |
| CPumaThreadGrp | Privides a concrete thread group appropriate for the intel teraflops machine |
| CPW86XFunctional | Implements the Perdew-Wang 1986 (PW86) Exchange functional |
| CPW91CFunctional | The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional |
| CPW91XFunctional | The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional |
| CPW92LCFunctional | Implements the PW92 local (LSDA) correlation term |
| CPZ81LCFunctional | Implements the PZ81 local (LSDA) correlation functional |
| CQNewtonOpt | The QNewtonOpt implements a quasi-Newton optimization scheme |
| CR12Amplitudes | R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function |
| CR12IntEval | R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories |
| CR12IntEvalInfo | Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators |
| CR12IntsAcc | R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy) where i, j, x, and, y lie in spaces I, J, X, and Y, respectively |
| CR12IntsAcc_MemoryGrp | |
| CR12IntsAcc_MPIIOFile | |
| CPairBlkInfo | |
| CR12IntsAcc_MPIIOFile_Ind | |
| CR12IntsAcc_Node0File | |
| CRadialAngularIntegrator | An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator |
| CRadialIntegrator | An abstract base class for radial integrators |
| CRangeLock | |
| CRangeLockItem | |
| CRDMAMemoryGrp | The RDMAMemoryGrp abstract class specializes the MsgMemoryGrp class |
| CReadMolecularHessian | ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file |
| CRedundantCartesianIter | RedundantCartesianIter objects loop through all possible combinations of a given number of axes |
| CRedundantCartesianIterCCA | |
| CRedundantCartesianIterCints | |
| CRedundantCartesianIterV3 | |
| CRedundantCartesianSubIter | Like RedundantCartesianIter, except a, b, and c are fixed to a given value |
| CRedundantCartesianSubIterCCA | |
| CRedundantCartesianSubIterCints | |
| CRedundantCartesianSubIterV3 | |
| CRedundMolecularCoor | Redundant set of simple internal coordinates |
| CReentrantUncappedTorusHoleShape | |
| CRef | A template class that maintains references counts |
| CRefBase | Provides a few utility routines common to all Ref template instantiations |
| CRefCount | The base class for all reference counted objects |
| CRefDiagSCMatrix | Smart pointer to an DiagSCMatrix specialization |
| CRefSCDimension | Smart pointer to an SCDimension specialization |
| CRefSCMatrix | Smart pointer to an SCMatrix specialization |
| CRefSCVector | Smart pointer to an SCVector specialization |
| CRefSymmSCMatrix | Smart pointer to an SCSymmSCMatrix specialization |
| CRegionTimer | Used to record the time spent in a section of code |
| CRender | |
| CRenderedBallMolecule | |
| CRenderedMolecularSurface | |
| CRenderedMolecule | |
| CRenderedObject | |
| CRenderedObjectSet | |
| CRenderedPolygons | |
| CRenderedPolylines | |
| CRenderedSphere | |
| CRenderedStickMolecule | |
| CReplDiagSCMatrix | |
| CReplSCMatrix | |
| CReplSCMatrixKit | The ReplSCMatrixKit produces matrices that work in a many processor environment |
| CReplSCMatrixListSubblockIter | |
| CReplSCVector | |
| CReplSymmSCMatrix | |
| CResult | 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 |
| CResultInfo | This is a base class for all of Compute's result types |
| CSavableState | Base class for objects that can save/restore state |
| CSavableStateProxy | Create a proxy for a SavableState object |
| CScaledTorsSimpleCo | Describes an scaled torsion internal coordinate of a molecule |
| CSCBlockInfo | SCBlockInfo contains blocking information for the SCDimension class |
| CSCDestructiveElementProduct | |
| CSCDimension | Used to determine the size and blocking of matrices |
| CSCElementAccumulateDiagSCMatrix | |
| CSCElementAccumulateSCMatrix | |
| CSCElementAccumulateSCVector | |
| CSCElementAccumulateSymmSCMatrix | |
| CSCElementAssign | |
| CSCElementDot | |
| CSCElementInvert | |
| CSCElementKNorm | Computed k-norm of matrix |
| CSCElementMaxAbs | |
| CSCElementMinAbs | |
| CSCElementOp | Objects of class SCElementOp are used to perform operations on the elements of matrices |
| CSCElementOp2 | Very similar to the SCElementOp class except that pairs of blocks are treated simultaneously |
| CSCElementOp3 | Very similar to the SCElementOp class except that a triplet of blocks is treated simultaneously |
| CSCElementRandomize | |
| CSCElementScalarProduct | |
| CSCElementScale | |
| CSCElementScaleDiagonal | |
| CSCElementShiftDiagonal | |
| CSCElementSquareRoot | |
| CSCElementSumAbs | |
| CSCException | This is a std::exception specialization that records information about where an exception took place |
| CSCExtrapData | SCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation |
| CSCExtrapError | SCExtrapError holds the error data needed by SelfConsistentExtrapolation |
| CSCF | Base for all classes that use a self-consistent field procedure to solve an effective one body problem |
| CSCFEnergy | |
| CSCFormIO | This utility class is used to print only on node 0 and to provide attractive indentation of output |
| CSCMatrix | Abstract base class for general double valued n by m matrices |
| CSCMatrix3 | |
| CSCMatrixBlock | SCMatrixBlock is the base clase for all types of blocks that comprise matrices and vectors |
| CSCMatrixBlockIter | Used to described iterates that loop through the elements in a block |
| CSCMatrixBlockList | |
| CSCMatrixBlockListIter | |
| CSCMatrixBlockListLink | |
| CSCMatrixCompositeSubblockIter | |
| CSCMatrixDiagBlock | The SCMatrixDiagBlock describes a diagonal piece of a matrix |
| CSCMatrixDiagBlockIter | |
| CSCMatrixDiagSubBlock | The SCMatrixDiagSubBlock describes a diagonal subblock of a matrix |
| CSCMatrixDiagSubBlockIter | |
| CSCMatrixdouble | |
| CSCMatrixJointSubblockIter | |
| CSCMatrixKit | The SCMatrixKit abstract class acts as a factory for producing matrices |
| CSCMatrixListSubblockIter | |
| CSCMatrixLTriBlock | The SCMatrixLTriBlock describes a triangular piece of a matrix |
| CSCMatrixLTriBlockIter | |
| CSCMatrixLTriSubBlock | The SCMatrixLTriSubBlock describes a triangular subblock of a matrix |
| CSCMatrixLTriSubBlockIter | |
| CSCMatrixNullSubblockIter | |
| CSCMatrixRectBlock | The SCMatrixRectBlock describes a rectangular piece of a matrix |
| CSCMatrixRectBlockIter | |
| CSCMatrixRectSubBlock | The SCMatrixRectSubBlock describes a rectangular piece of a matrix |
| CSCMatrixRectSubBlockIter | |
| CSCMatrixSimpleSubblockIter | |
| CSCMatrixSubblockIter | Objects of class SCMatrixSubblockIter are used to iterate through the blocks of a matrix |
| Cscprintf | This class allows printf like output to put sent to an ostream |
| CSCVector | Abstract base class for double valued vectors |
| CSCVector3 | |
| CSCVectordouble | |
| CSCVectorSimpleBlock | The SCVectorSimpleBlock describes a piece of a vector |
| CSCVectorSimpleBlockIter | |
| CSCVectorSimpleSubBlock | The SCVectorSimpleSubBlock describes a subblock of a vector |
| CSCVectorSimpleSubBlockIter | |
| CSelfConsistentExtrapolation | The SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a self consistent solution, such as, |
| CSetIntCoor | Describes a set of internal coordinates |
| CShape | A Shape is a Volume represents an 3D solid |
| CShellExtent | |
| CShellPairCints | ShellPairCints provides all primitive pair data for a given shell pair |
| CShellPairIter | |
| CShellPairsCints | ShellPairsCints contains primitive pair data for all shell pairs |
| CShellQuartetIter | |
| CShellRotation | Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system |
| CShmMemoryGrp | The ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp |
| CShmMessageGrp | Implementation of MessageGrp that allows multiple process to be started that communicate with shared memory |
| CSimpleCo | The SimpleCo abstract class describes a simple internal coordinate of a molecule |
| CSlaterXFunctional | Implements the Slater exchange functional |
| CSO | |
| CSO_block | |
| CSOBasis | A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis |
| CSOTransform | SOTransform maintains a list of AO shells that are be used to compute the SO |
| CSOTransformFunction | SOTransformShell describes how an AO function contributes to an SO function in a particular SO shell |
| CSOTransformShell | SOTransformShell maintains a list of AO functions contribute to an SO function in a particular SO shell |
| CSpatialMOPairIter | SpatialMOPairIter gives the ordering of pairs of spatial orbitals |
| CSpatialMOPairIter_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 |
| CSpatialMOPairIter_neq | SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces |
| CSphereShape | |
| CSphericalTransform | This is a base class for a container for a sparse Cartesian to solid harmonic basis function transformation |
| CSphericalTransformCCA | |
| CSphericalTransformCints | |
| CSphericalTransformComponent | This is a base class for a container for a component of a sparse Cartesian to solid harmonic basis function transformation |
| CSphericalTransformComponentCCA | |
| CSphericalTransformComponentCints | |
| CSphericalTransformComponentV3 | |
| CSphericalTransformIter | This iterates through the components of a SphericalTransform |
| CSphericalTransformV3 | |
| CSSAccResult | This associates a result datum with an accuracy |
| CStack | |
| CStateClassData | |
| CStateIn | Restores objects that derive from SavableState |
| CStateInBin | Read objects written with StateOutBin |
| CStateInData | |
| CStateInFile | Reads state information from a file |
| CStateInText | Reads state information written with StateOutText |
| CStateOut | Serializes objects that derive from SavableState |
| CStateOutBin | Save state to a binary file |
| CStateOutData | |
| CStateOutFile | Writes state information to files |
| CStateOutText | Writes out state information in an almost human readable format |
| CStateRecv | StateRecv is a concrete specialization of MsgStateRecv that does the receive part of point to point communication in a MessageGrp |
| CStateSend | StateSend is a concrete specialization of MsgStateSend that does the send part of point to point communication in a MessageGrp |
| CStdDenFunctional | Used to construct the standard density functionals |
| CSteepestDescentOpt | |
| CStreSimpleCo | Describes an stretch internal coordinate of a molecule |
| CStringKeyVal | StringKeyVal is a base class for KeyVal implementations that store all values in a string format |
| CSumAccumH | |
| CSumDenFunctional | The SumDenFunctional computes energies and densities using the a sum of energy density functions method |
| CSumIntCoor | SumIntCoor is used to construct linear combinations of internal coordinates |
| CSumMolecularEnergy | |
| CSymmetryOperation | 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection |
| CSymmMolecularCoor | Derives from IntMolecularCoor |
| CSymmOneBodyIntIter | |
| CSymmSCMatrix | Abstract base class for symmetric double valued matrices |
| CSymmSCMatrix2SCExtrapData | |
| CSymmSCMatrix4SCExtrapData | |
| CSymmSCMatrixdouble | |
| CSymmSCMatrixNSCExtrapData | |
| CSymmSCMatrixSCExtrapData | |
| CSymmSCMatrixSCExtrapError | |
| CSymmTwoBodyIntIter | |
| CSymRep | N dimensional matrix representation of a symmetry operation, such as a rotation or reflection |
| CSyscallFailed | This is thrown when an system call fails with an errno |
| CSystemException | This is thrown when a system problem occurs |
| CTaylorMolecularEnergy | |
| CTBGrad | |
| CTCHF | |
| CTCSCF | |
| CTestEffH | |
| CThread | The Thread abstract class defines an interface which must be implemented by classes wishing to be run as threads |
| CThreadGrp | The ThreadGrp abstract class provides a means to manage separate threads of control |
| CThreadLock | The ThreadLock abstract class provides mutex locks to be used in conjunction with ThreadGrp's |
| CThreadLockHolder | Acquire a lock on creation and release it on destruction |
| CTimedRegion | |
| CTimer | Uses RegionTimer to time intervals in an exception safe manner |
| CToleranceExceeded | This is thrown when when some tolerance is exceeded |
| CTorsSimpleCo | Describes an torsion internal coordinate of a molecule |
| CTransform | |
| CTranslateData | Generic data translation |
| CTranslateDataByteSwap | Data translation to an external representation with bytes swapped |
| CTranslateDataIn | Convert data from other formats |
| CTranslateDataOut | Convert data to other formats |
| CTriangle | |
| CTriangleIntegrator | |
| CTriangulatedImplicitSurface | |
| CTriangulatedSurface | |
| CTriangulatedSurfaceIntegrator | |
| CTriInterpCoef | |
| CTriInterpCoefKey | |
| CTwoBodyDerivInt | This is an abstract base type for classes that compute integrals involving two electrons |
| CTwoBodyDerivIntCCA | This implements two body derivative integrals through the CCA interface |
| CTwoBodyDerivIntCints | This implements electron repulsion derivative integrals in the IntV3 library |
| CTwoBodyDerivIntV3 | This implements electron repulsion derivative integrals in the IntV3 library |
| CTwoBodyGrid | Class TwoBodyGrid describes a set of coordinates of 2 particles |
| CTwoBodyInt | This is an abstract base type for classes that compute integrals involving two electrons |
| CTwoBodyIntCCA | This implements two body integrals through the CCA interface |
| CTwoBodyIntCints | This implements electron repulsion integrals in the IntCints library |
| CTwoBodyIntIter | |
| CTwoBodyIntV3 | This implements electron repulsion integrals in the IntV3 library |
| CTwoBodyMOIntsTransform | TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation |
| CMOSpaces | Predefined enumerated type for the MO spaces |
| CTwoBodyMOIntsTransform_123Inds | |
| CTwoBodyMOIntsTransform_12Inds | |
| CTwoBodyMOIntsTransform_13Inds | |
| CTwoBodyMOIntsTransform_ijxy | TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation |
| CTwoBodyMOIntsTransform_ikjy | TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation |
| CTwoBodyMOIntsTransform_ixjy | TwoBodyMOIntsTransform_ixjy computes (ix|jy) integrals using parallel integrals-direct AO->MO transformation |
| CTwoBodySOInt | |
| CTwoBodyThreeCenterDerivInt | This is an abstract base type for classes that compute three centers integrals involving two electrons |
| CTwoBodyThreeCenterInt | This is an abstract base type for classes that compute integrals involving two electrons in three Gaussian functions |
| CTwoBodyThreeCenterIntV3 | This implements electron repulsion integrals involving three centers in the IntV3 library |
| CTwoBodyTwoCenterDerivInt | This is an abstract base type for classes that compute two centers integrals involving two electrons |
| CTwoBodyTwoCenterInt | This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions |
| CTwoBodyTwoCenterIntV3 | This implements electron repulsion integrals involving two centers in the IntV3 library |
| Ctype_info_key | |
| CUHF | This provides an unrestricted Hartree-Fock implementation |
| CUKS | This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems |
| CUncapped5SphereExclusionShape | |
| CUncappedTorusHoleShape | |
| CUnionShape | A UnionShape is volume enclosed by a set of Shape's |
| CUnits | Used to perform unit converions |
| CUnrestrictedSCF | A base class for unrestricted self-consistent-field methods |
| CUsedData | |
| CVDWShape | Describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom |
| Cvec2 | |
| Cvec3 | |
| Cvec4 | |
| CVertex | |
| CVolume | A Volume is a Function of three variables |
| CVWN1LCFunctional | The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair) |
| CVWN2LCFunctional | The VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and Nusair) |
| CVWN3LCFunctional | The VWN3LCFunctional computes energies and densities using the VWN3 local correlation term (from Vosko, Wilk, and Nusair) |
| CVWN4LCFunctional | The VWN4LCFunctional computes energies and densities using the VWN4 local correlation term (from Vosko, Wilk, and Nusair) |
| CVWN5LCFunctional | The VWN5LCFunctional computes energies and densities using the VWN5 local correlation term (from Vosko, Wilk, and Nusair) |
| CVWNLCFunctional | An abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are derived |
| CWavefunction | A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet |
| CX | |
| CXalphaFunctional | Implements the Xalpha exchange functional |
| CY | |
| Cerrno_exception | |
| CLocalHSOSContribution | |
| CLocalHSOSEnergyContribution | |
| CLocalHSOSGradContribution | |
| Cpoint | |
| CTaylor_Fjt_Eval | |
| CTCPClientConnection | |
| CTCPIOSocket | |
| CTCPServerConnection | |
| CTCPServerSocket | |
| CTCPSocket | |
| Cvertex | |
| Cvertices | |
| CYYSTYPE | |