📦 mpqc-devel

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S (continued)

sc_ISphericalTransform(3)This describes a solid harmonic to Cartesian transform.✨
sc_ISphericalTransformCCA(3)✨
sc_ISphericalTransformCints(3)✨
sc_ISphericalTransformV3(3)✨
sc_KeyVal(3)The KeyVal class is designed to simplify the process of allowing a user to specify keyword/value associations to a C++ program.✨
sc_KeyValValue(3)✨
sc_KeyValValueboolean(3)✨
sc_KeyValValuechar(3)✨
sc_KeyValValuedouble(3)✨
sc_KeyValValuefloat(3)✨
sc_KeyValValueint(3)✨
sc_KeyValValuepchar(3)✨
sc_KeyValValueRefDescribedClass(3)✨
sc_KeyValValuesize(3)✨
sc_KeyValValueString(3)✨
sc_KeyValValuestring(3)✨
sc_LebedevLaikovIntegrator(3)An implementation of a Lebedev angular integrator.✨
sc_LevelShift(3)✨
sc_LibintStaticInterface(3)✨
sc_Libr12StaticInterface(3)✨
sc_LimitExceeded(3)This is thrown when a limit is exceeded.✨
sc_LineOpt(3)The LineOpt abstract class is used to perform one dimensional optimizations.✨
sc_LinIPSimpleCo(3)The LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a molecule.✨
sc_LinOPSimpleCo(3)The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal coordinate of a molecule.✨
sc_LocalCLHFContribution(3)✨
sc_LocalCLHFEnergyContribution(3)✨
sc_LocalCLHFGradContribution(3)✨
sc_LocalCLKSContribution(3)✨
sc_LocalCLKSEnergyContribution(3)✨
sc_LocalDiagSCMatrix(3)✨
sc_LocalGBuild(3)✨
sc_LocalHSOSContribution(3)✨
sc_LocalHSOSEnergyContribution(3)✨
sc_LocalHSOSGradContribution(3)✨
sc_LocalHSOSKSContribution(3)✨
sc_LocalHSOSKSEnergyContribution(3)✨
sc_LocalLBGBuild(3)✨
sc_LocalOSSContribution(3)✨
sc_LocalOSSEnergyContribution(3)✨
sc_LocalOSSGradContribution(3)✨
sc_LocalSCMatrix(3)✨
sc_LocalSCMatrixKit(3)The LocalSCMatrixKit produces matrices that work in a single processor environment.✨
sc_LocalSCVector(3)✨
sc_LocalSymmSCMatrix(3)✨
sc_LocalTBGrad(3)✨
sc_LocalTCContribution(3)✨
sc_LocalTCEnergyContribution(3)✨
sc_LocalTCGradContribution(3)✨
sc_LocalUHFContribution(3)✨
sc_LocalUHFEnergyContribution(3)✨
sc_LocalUHFGradContribution(3)✨
sc_LocalUKSContribution(3)✨
sc_LocalUKSEnergyContribution(3)✨
sc_LSDACFunctional(3)An abstract base class for local correlation functionals.✨
sc_LYPCFunctional(3)Implements the Lee, Yang, and Parr functional.✨
sc_MachineTopology(3)✨
sc_mat3(3)✨
sc_mat4(3)✨
sc_Material(3)✨
sc_MaxIterExceeded(3)This is thrown when an iterative algorithm attempts to use more iterations than allowed.✨
sc_MBPT2(3)The MBPT2 class implements several second-order perturbation theory methods.✨
sc_MBPT2_R12(3)The MBPT2_R12 class implements several linear R12 second-order perturbation theory methods.✨
sc_MCSearch(3)This performs line searches with cubic steps.✨
sc_MemAllocFailed(3)This is thrown when a memory allocation fails.✨
sc_MemoryDataRequest(3)✨
sc_MemoryDataRequestQueue(3)✨
sc_MemoryGrp(3)The MemoryGrp abstract class provides a way of accessing distributed memory in a parallel machine.✨
sc_MemoryGrpBuf(3)The MemoryGrpBuf class provides access to pieces of the global shared memory that have been obtained with MemoryGrp.✨
sc_MemoryIter(3)✨
sc_message_struct(3)✨
sc_MessageGrp(3)The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine.✨
sc_MOIndexSpace(3)Class MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g.✨
sc_MOIntsTransformFactory(3)MOIntsTransformFactory is a factory that produces MOIntsTransform objects.✨
sc_MOLagrangian(3)✨
sc_MolecularCoor(3)The MolecularCoor abstract class describes the coordinate system used to describe a molecule.✨
sc_MolecularEnergy(3)The MolecularEnergy abstract class inherits from the Function class.✨
sc_MolecularFormula(3)The MolecularFormula class is used to calculate the molecular formula of a Molecule.✨
sc_MolecularFrequencies(3)The MolecularFrequencies class is used to compute the molecular frequencies and thermodynamic information.✨
sc_MolecularHessian(3)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(3)The Molecule class contains information about molecules.✨
sc_MoleculeColorizer(3)✨
sc_MolEnergyConvergence(3)✨
sc_MolFreqAnimate(3)✨
sc_MOPairIter(3)MOPairIter gives the ordering of orbital pairs.✨
sc_MOPairIterFactory(3)This class produces MOPairIter objects.✨
sc_MP2BasisExtrap(3)✨
sc_MP2R12Energy(3)Class MP2R12Energy is the object that computes and maintains MP2-R12 energies.✨
sc_MPIMessageGrp(3)The MPIMessageGrp class is an concrete implementation of MessageGrp that uses the MPI 1 library.✨
sc_MPQC_CartesianIterCCA(3)✨
sc_mPW91XFunctional(3)Implements a modified 1991 Perdew-Wang exchange functional.✨
sc_msgbuf_struct(3)✨
sc_MsgMemoryGrp(3)A MsgMemoryGrp that initializes its data using a messagegrp.✨
sc_MsgStateBufRecv(3)The MsgStateBufRecv is an abstract base class that buffers objects sent through a MessageGrp.✨
sc_MsgStateRecv(3)The MsgStateRecv is an abstract base class that receives objects from nodes in a MessageGrp.✨
sc_MsgStateSend(3)The MsgStateSend is an abstract base class that sends objects to nodes in a MessageGrp.✨
sc_MTMPIMemoryGrp(3)This MemoryGrp class requires a MT-safe MPI implementation.✨
sc_NCAccResult(3)This associates a result non-class datum with an accuracy.✨
sc_NCResult(3)This is similar to Result, but can be used with non- class types.✨
sc_NElFunctional(3)The NElFunctional computes the number of electrons.✨
sc_NewP86CFunctional(3)✨
sc_NewtonOpt(3)✨
sc_NonlinearTransform(3)The NonlinearTransform class transforms between two nonlinear coordinate systems.✨
sc_NonreentrantUncappedTorusHoleShape(3)✨
sc_OneBody3IntOp(3)✨
sc_OneBodyDerivInt(3)OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals.✨
sc_OneBodyDerivIntCCA(3)This implements one body derivative integrals.✨
sc_OneBodyDerivIntV3(3)This implements one body derivative integrals in the IntV3 library.✨
sc_OneBodyInt(3)OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.✨
sc_OneBodyIntCCA(3)This implements one body integrals through the CCA interface.✨
sc_OneBodyIntCints(3)This implements most one body integrals in the Cints library.✨
sc_OneBodyIntIter(3)✨
sc_OneBodyIntOp(3)✨
sc_OneBodyIntV3(3)This implements most one body integrals in the IntV3 library.✨
sc_OneBodyOneCenterDerivInt(3)OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center.✨
sc_OneBodyOneCenterInt(3)OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions.✨
sc_OneBodyOneCenterWrapper(3)✨
sc_OneBodySOInt(3)✨
sc_OneBodyWavefunction(3)A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.✨
sc_OOGLRender(3)✨
sc_Optimize(3)The Optimize class is an abstract base class for classes that find the extreme points of Function's.✨
sc_Orbital(3)✨
sc_OSSHF(3)✨
sc_OSSSCF(3)✨
sc_OutSimpleCo(3)✨
sc_OverlapOrthog(3)This class computes the orthogonalizing transform for a basis set.✨
sc_P86CFunctional(3)Implements the Perdew 1986 (P86) correlation functional.✨
sc_ParallelRegionTimer(3)✨
sc_Parameter(3)✨
sc_ParentClass(3)Gives one parent class of a class.✨
sc_ParentClasses(3)Gives a list of parent classes of a class.✨
sc_ParsedKeyVal(3)Converts textual information into keyword/value assocations.✨
sc_PBECFunctional(3)Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional.✨
sc_PBEXFunctional(3)Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional.✨
sc_PetiteList(3)✨
sc_point(3)✨
sc_PointChargeData(3)✨
sc_PointChargeIntV3(3)✨
sc_PointGroup(3)The PointGroup class is really a place holder for a CharacterTable.✨
sc_PointInputData(3)Contains data needed at each point by a DenFunctional.✨
sc_PointInputData_SpinData(3)✨
sc_PointOutputData(3)Contains data generated at each point by a DenFunctional.✨
sc_Pool(3)✨
sc_PoolData(3)✨
sc_PowellUpdate(3)The PowellUpdate class is used to specify a Powell hessian update.✨
sc_PrefixKeyVal(3)PrefixKeyVal is a KeyVal that searches a different KeyVal using modified keys.✨
sc_prim_pair_t(3)✨
sc_PrimPairsCints(3)PrimPairsCints contains primitive pair data.✨
sc_ProcFileGrp(3)The ProcFileGrp concrete class provides an implementation of FileGrp for a single processor.✨
sc_ProcMemoryGrp(3)The ProcMemoryGrp concrete class provides an implementation of MemoryGrp for a single processor.✨
sc_ProcMessageGrp(3)ProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node.✨
sc_ProcThreadGrp(3)The ProcThreadGrp class privides a concrete thread group appropriate for an environment where there is only one thread.✨
sc_ProgrammingError(3)This is thrown when a situations arises that should be impossible.✨
sc_PsiCCSD(3)PsiCCSD is a concrete implementation of Psi CCSD wave function.✨
sc_PsiCCSD_T(3)PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function.✨
sc_PsiCLHF(3)PsiCLHF is a concrete implementation of Psi RHF wave function.✨
sc_PsiEffH(3)✨
sc_PsiExEnv(3)PsiExEnv specifies a Psi calculation.✨
sc_PsiFile11(3)PsiFile11 is a Psi gradient file.✨
sc_PsiHSOSHF(3)PsiHSOSHF is a concrete implementation of Psi ROHF wave function.✨
sc_PsiInput(3)PsiInput is a Psi input file.✨
sc_PsiSCF(3)PsiSCF is an abstract base for all Psi SCF wave functions.✨
sc_PsiUHF(3)PsiUHF is a concrete implementation of Psi UHF wave function.✨
sc_PsiWavefunction(3)PsiWavefunction is an abstract base for all Psi wave functions.✨
sc_PthreadThreadGrp(3)The PthreadThreadGrp class privides a concrete thread group appropriate for an environment where pthreads is available.✨
sc_PumaThreadGrp(3)The PumaThreadGrp class privides a concrete thread group appropriate for the intel teraflops machine.✨
sc_PW86XFunctional(3)Implements the Perdew-Wang 1986 (PW86) Exchange functional.✨
sc_PW91CFunctional(3)The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional.✨
sc_PW91XFunctional(3)The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional.✨
sc_PW92LCFunctional(3)Implements the PW92 local (LSDA) correlation term.✨
sc_PZ81LCFunctional(3)Implements the PZ81 local (LSDA) correlation functional.✨
sc_QNewtonOpt(3)The QNewtonOpt implements a quasi-Newton optimization scheme.✨
sc_R12Amplitudes(3)R12Amplitudes gives the amplitudes of some linear- R12-ansatz-related terms in wave function.✨
sc_R12IntEval(3)R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories.✨
sc_R12IntEvalInfo(3)Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.✨
sc_R12IntsAcc(3)R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy) where i, j, x, and, y lie in spaces I, J, X, and Y, respectively.✨
sc_R12IntsAcc_MemoryGrp(3)✨
sc_R12IntsAcc_MPIIOFile(3)✨
sc_R12IntsAcc_MPIIOFile_Ind(3)✨
sc_R12IntsAcc_MPIIOFile_PairBlkInfo(3)✨
sc_R12IntsAcc_Node0File(3)✨
sc_RadialAngularIntegrator(3)An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator.✨
sc_RadialIntegrator(3)An abstract base class for radial integrators.✨
sc_RangeLock(3)✨
sc_RangeLockItem(3)✨
sc_RDMAMemoryGrp(3)The RDMAMemoryGrp abstract class specializes the MsgMemoryGrp class.✨
sc_ReadMolecularHessian(3)ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file.✨
sc_RedundantCartesianIter(3)RedundantCartesianIter objects loop through all possible combinations of a given number of axes.✨
sc_RedundantCartesianIterCCA(3)✨
sc_RedundantCartesianIterCints(3)✨
sc_RedundantCartesianIterV3(3)✨
sc_RedundantCartesianSubIter(3)Like RedundantCartesianIter, except a, b, and c are fixed to a given value.✨
sc_RedundantCartesianSubIterCCA(3)✨
sc_RedundantCartesianSubIterCints(3)✨
sc_RedundantCartesianSubIterV3(3)✨
sc_RedundMolecularCoor(3)The RedundMolecularCoor class provides a redundant set of simple internal coordinates.✨
sc_ReentrantUncappedTorusHoleShape(3)✨
sc_Ref(3)A template class that maintains references counts.✨
sc_RefBase(3)Provides a few utility routines common to all Ref template instantiations.✨
sc_RefCount(3)The base class for all reference counted objects.✨
sc_RefDiagSCMatrix(3)The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.✨