📦 mpqc-devel

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S

sc-config(1)script to get information about the installed version of SC✨
sc-libtool(1)The sc-libtool program is used to link and build MPQC executables and libraries.✨
sc-mkf77sym(1)The sc-mkf77sym program is used to generate symbols for linking FORTRAN subroutines into MPQC.✨
sc_AccResult(3)This associates a result datum with an accuracy.✨
sc_AccResultInfo(3)This is like ResultInfo but the accuracy with which a result was computed as well as the desired accuracy are stored.✨
sc_AccumEffectiveH(3)✨
sc_AccumH(3)✨
sc_AccumHNull(3)✨
sc_ActiveMsgMemoryGrp(3)The ActiveMsgMemoryGrp abstract class specializes the MsgMemoryGrp class.✨
sc_AggregateKeyVal(3)This takes several KeyVal objects and makes them look like one KeyVal object.✨
sc_ALevelShift(3)✨
sc_AlgorithmException(3)This exception is thrown whenever a problem with an algorithm is encountered.✨
sc_AngularIntegrator(3)An abstract base class for angular integrators.✨
sc_AnimatedObject(3)✨
sc_Appearance(3)✨
sc_ARMCIMemoryGrp(3)The ARMCIMemoryGrp concrete class provides an implementation of MsgMemoryGrp.✨
sc_AssignedKeyVal(3)This class allows keyval associations to be set up by the program, rather than determined by an external file.✨
sc_AtomInfo(3)The AtomInfo class provides information about atoms.✨
sc_AtomProximityColorizer(3)✨
sc_auto_vec(3)The auto_vec class functions much like auto_ptr, except it contains references to arrays.✨
sc_AVLMap(3)✨
sc_AVLMap_iterator(3)✨
sc_AVLMapNode(3)✨
sc_AVLSet(3)✨
sc_AVLSet_iterator(3)✨
sc_Backtrack(3)✨
sc_BasisFileSet(3)✨
sc_BatchElectronDensity(3)This a more highly optimized than ElectronDensity since everything is precomputed.✨
sc_BcastState(3)This creates and forwards/retrieves data from either a BcastStateRecv or a BcastStateSend depending on the value of the argument to constructor.✨
sc_BcastStateInBin(3)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(3)BcastStateRecv does the receive part of a broadcast of an object to all nodes.✨
sc_BcastStateSend(3)BcastStateSend does the send part of a broadcast of an object to all nodes.✨
sc_Becke88XFunctional(3)Implements Becke's 1988 exchange functional.✨
sc_BeckeIntegrationWeight(3)Implements Becke's integration weight scheme.✨
sc_BEMSolvent(3)✨
sc_BEMSolventH(3)✨
sc_BendSimpleCo(3)The BendSimpleCo class describes an bend internal coordinate of a molecule.✨
sc_BFGSUpdate(3)The DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb, and Shanno hessian update scheme.✨
sc_BiggestContribs(3)✨
sc_BitArrayLTri(3)✨
sc_BLevelShift(3)✨
sc_BlockedDiagSCMatrix(3)✨
sc_BlockedSCElementOp(3)✨
sc_BlockedSCElementOp2(3)✨
sc_BlockedSCElementOp3(3)✨
sc_BlockedSCMatrix(3)✨
sc_BlockedSCMatrixKit(3)✨
sc_BlockedSCVector(3)✨
sc_BlockedSymmSCMatrix(3)✨
sc_BuildIntV3(3)✨
sc_canonical_aaaa(3)If the shell loop structure has 8 fold symmetry, then this should be used as the template argument to GPetite4.✨
sc_canonical_aabb(3)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(3)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(3)If the shell loop structure has no symmetry, then this should be used as the template argument to GPetite4.✨
sc_CartesianIter(3)CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integrals specialization.✨
sc_CartesianIterCCA(3)✨
sc_CartesianIterCints(3)✨
sc_CartesianIterV3(3)✨
sc_CartMolecularCoor(3)The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations.✨
sc_CCAEnv(3)The CCAEnv class handles embedded CCA frameworks.✨
sc_CharacterTable(3)The CharacterTable class provides a workable character table for all of the non-cubic point groups.✨
sc_ClassDesc(3)This class is used to contain information about classes.✨
sc_CLHF(3)CLHF is a Hartree-Fock specialization of CLSCF.✨
sc_CLKS(3)This provides a Kohn-Sham implementation for closed-shell systems.✨
sc_CLSCF(3)The CLSCF class is a base for classes implementing a self- consistent procedure for closed-shell molecules.✨
sc_Color(3)✨
sc_commbuf_struct(3)✨
sc_Compute(3)The Compute class provides a means of keeping results up to date.✨
sc_ConnollyShape(3)DiscreteConnollyShape and ConnollyShape should produce the same result.✨
sc_contribution(3)✨
sc_Convergence(3)The Convergence class is used by the optimizer to determine when an optimization is converged.✨
sc_CorrelationTable(3)The CorrelationTable class provides a correlation table between two point groups.✨
sc_CS2Sphere(3)✨
sc_CSGrad34Qbtr(3)✨
sc_CSGradErep12Qtr(3)✨
sc_CSGradS2PDM(3)✨
sc_Debugger(3)The Debugger class describes what should be done when a catastrophic error causes unexpected program termination.✨
sc_DenFunctional(3)An abstract base class for density functionals.✨
sc_DenIntegrator(3)An abstract base class for integrating the electron density.✨
sc_DensityColorizer(3)✨
sc_der_centersv3_t(3)✨
sc_DerivCenters(3)DerivCenters keeps track the centers that derivatives are taken with respect to.✨
sc_DescribedClass(3)Classes which need runtime information about themselves and their relationship to other classes can virtually inherit from DescribedClass.✨
sc_DescribedClassProxy(3)✨
sc_DescribedMemberDatum(3)✨
sc_DFPUpdate(3)The DFPUpdate class is used to specify a Davidson, Fletcher, and Powell hessian update scheme.✨
sc_DiagMolecularHessian(3)DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix.✨
sc_DiagSCMatrix(3)The SymmSCMatrix class is the abstract base class for diagonal double valued matrices.✨
sc_DiagSCMatrixdouble(3)✨
sc_DIIS(3)The DIIS class provides DIIS extrapolation.✨
sc_DipoleData(3)✨
sc_DipoleIntV3(3)✨
sc_DiscreteConnollyShape(3)DiscreteConnollyShape and ConnollyShape should produce the same result.✨
sc_DistDiagSCMatrix(3)✨
sc_DistSCMatrix(3)✨
sc_DistSCMatrixKit(3)The DistSCMatrixKit produces matrices that work in a many processor environment.✨
sc_DistSCMatrixListSubblockIter(3)✨
sc_DistSCVector(3)✨
sc_DistShellPair(3)Distributes shell pairs either statically or dynamically.✨
sc_DistShellPair_SharedData(3)This is used to store data that must be shared between all cooperating shell pairs.✨
sc_distsize_t(3)✨
sc_DistSymmSCMatrix(3)✨
sc_EAVLMMap(3)✨
sc_EAVLMMap_iterator(3)✨
sc_EAVLMMapNode(3)✨
sc_Edge(3)✨
sc_EFCOpt(3)The EFCOpt class implements eigenvector following as described by Baker in J.✨
sc_EfieldDotVectorData(3)✨
sc_EfieldDotVectorIntV3(3)✨
sc_ElectronDensity(3)This is a Volume that computer the electron density.✨
sc_EriCints(3)EriCints is a specialization of Int2eCints that computes electron repulsion integrals.✨
sc_errno_exception(3)✨
sc_EulerMaclaurinRadialIntegrator(3)An implementation of a radial integrator using the Euler-Maclaurin weights and grid points.✨
sc_ExEnv(3)The ExEnv class is used to find out about how the program is being run.✨
sc_ExtendedHuckelWfn(3)✨
sc_ExtentData(3)✨
sc_FeatureNotImplemented(3)This is thrown when an attempt is made to use a feature that is not yet implemented.✨
sc_FileGrp(3)The FileGrp abstract class provides a way of accessing distributed file in a parallel machine.✨
sc_FileOperationFailed(3)This is thrown when an operation on a file fails.✨
sc_FileRender(3)✨
sc_FinDispMolecularHessian(3)Computes the molecular hessian by finite displacements of gradients.✨
sc_FJT(3)✨
sc_ForceLink(3)This, together with ForceLinkBase, is used to force code for particular classes to be linked into executables.✨
sc_ForceLinkBase(3)This, together with ForceLink, is used to force code for particular classes to be linked into executables.✨
sc_FreeData(3)✨
sc_Function(3)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(3)Implements the Gill 1996 (G96) exchange functional.✨
sc_GaussianBasisSet(3)The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals.✨
sc_GaussianBasisSet_ValueData(3)This holds scratch data needed to compute basis function values.✨
sc_GaussianShell(3)A Gaussian orbital shell.✨
sc_GaussLegendreAngularIntegrator(3)An implementation of an angular integrator using the Gauss-Legendre weights and grid points.✨
sc_GaussTriangleIntegrator(3)✨
sc_GBuild(3)✨
sc_GDIISOpt(3)✨
sc_GenPetite4(3)This class is an abstract base to a generalized four index petite list.✨
sc_GetLongOpt(3)✨
sc_GlobalCounter(3)✨
sc_GlobalMsgIter(3)✨
sc_GPetite4(3)This class provides a generalized four index petite list.✨
sc_GradDensityColorizer(3)✨
sc_GrpArithmeticAndReduce(3)✨
sc_GrpArithmeticOrReduce(3)✨
sc_GrpArithmeticXOrReduce(3)✨
sc_GrpFunctionReduce(3)✨
sc_GrpMaxReduce(3)✨
sc_GrpMinReduce(3)✨
sc_GrpProductReduce(3)✨
sc_GrpReduce(3)✨
sc_GrpSumReduce(3)✨
sc_GRTCints(3)GRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R12 methods.✨
sc_GSGeneralEffH(3)✨
sc_GSHighSpinEffH(3)✨
sc_GuessMolecularHessian(3)GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates.✨
sc_HCoreWfn(3)✨
sc_HessianUpdate(3)The HessianUpdate abstract class is used to specify a hessian update scheme.✨
sc_HSOSHF(3)HSOSHF is a Hartree-Fock specialization of HSOSSCF.✨
sc_HSOSKS(3)This provides a Kohn-Sham implementation for restricted- orbital high-spin open-shell systems.✨
sc_HSOSSCF(3)The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules.✨
sc_HSOSV1Erep1Qtr(3)✨
sc_HypercubeGMI(3)✨
sc_HypercubeTopology(3)✨
sc_Identifier(3)Identifier's are used to distinguish and order objects.✨
sc_Identity(3)Identity gives objects a unique identity and ordering relationship relative to all other objects.✨
sc_IdentityTransform(3)The IdentityTransform is a special case of NonlinearTransform were no transformation takes place.✨
sc_ImplicitSurfacePolygonizer(3)✨
sc_InputError(3)This is thrown when invalid input is provided.✨
sc_Int1eCCA(3)Int1eCCA adapts CCA integrals components for use within SC.✨
sc_Int1eCints(3)Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints.✨
sc_Int1eV3(3)Int1eV3 is a class wrapper for the one body part of the C language IntV3 library.✨
sc_Int2eCCA(3)Int2eCCA adapts CCA integrals components for use within SC.✨
sc_Int2eCints(3)Int2eCints is an interface to various specializations of two-electron integral evaluators implemented in Cints.✨
sc_Int2eV3(3)Int2eV3 is a class wrapper for the two body part of the C language IntV3 library.✨
sc_Int2eV3_store_list(3)✨
sc_IntCoor(3)The IntCoor abstract class describes an internal coordinate of a molecule.✨
sc_IntCoorGen(3)IntCoorGen generates a set of simple internal coordinates for a molecule.✨
sc_Integral(3)The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals.✨
sc_IntegralCCA(3)IntegralCCA provides an SC client for CCA IntegralEvaluator components.✨
sc_IntegralCints(3)IntegralCints computes integrals between Gaussian basis functions.✨
sc_IntegralKey(3)✨
sc_IntegralLink(3)✨
sc_IntegralStorer(3)✨
sc_IntegralV3(3)IntegralV3 computes integrals between Gaussian basis functions.✨
sc_IntegrationWeight(3)An abstract base class for computing grid weights.✨
sc_intlist_struct(3)✨
sc_intMessageGrp(3)Uses integer message types to send and receive messages.✨
sc_IntMolecularCoor(3)The IntMolecularCoor abstract class describes a molecule's coordinates in terms of internal coordinates.✨
sc_IntV3Arraydouble2(3)✨
sc_IntV3Arraydouble3(3)✨
sc_IntV3Arraydoublep2(3)✨
sc_IntV3Arraydoublep3(3)✨
sc_IntV3Arraydoublep4(3)✨
sc_IntV3Arrayint3(3)✨
sc_IntV3Arrayint4(3)✨
sc_ip_cwk_stack_struct(3)✨
sc_ip_keyword_tree_list_struct(3)✨
sc_ip_keyword_tree_struct(3)✨
sc_ip_string_list_struct(3)✨
sc_IPV2(3)✨
sc_IrreducibleRepresentation(3)The IrreducibleRepresentation class provides information associated with a particular irreducible representation of a point group.✨
sc_IsosurfaceGen(3)✨