- s -

• SavableState() : sc::SavableState
• SavableStateProxy() : sc::SavableStateProxy
• save() : sc::BlockedDiagSCMatrix , sc::BlockedSCMatrix , sc::BlockedSCVector , sc::BlockedSymmSCMatrix , sc::DiagSCMatrix , sc::SCMatrix , sc::SCVector , sc::SymmSCMatrix
• save_data_state() : sc::AccumH , sc::AccumHNull , sc::AngularIntegrator , sc::AtomInfo , sc::Becke88XFunctional , sc::BeckeIntegrationWeight , sc::BEMSolventH , sc::BFGSUpdate , sc::CartMolecularCoor , sc::CLHF , sc::CLKS , sc::CLSCF , sc::Convergence , sc::Debugger , sc::DenFunctional , sc::DenIntegrator , sc::DFPUpdate , sc::DiagMolecularHessian , sc::DIIS , sc::EFCOpt , sc::EulerMaclaurinRadialIntegrator , sc::ExtendedHuckelWfn , sc::FinDispMolecularHessian , sc::Function , sc::G96XFunctional , sc::GaussianBasisSet , sc::GaussianShell , sc::GaussLegendreAngularIntegrator , sc::GDIISOpt , sc::GuessMolecularHessian , sc::HCoreWfn , sc::HessianUpdate , sc::HSOSHF , sc::HSOSKS , sc::HSOSSCF , sc::IntCoor , sc::IntCoorGen , sc::Integral , sc::IntegralCCA , sc::IntegralCints , sc::IntegralV3 , sc::IntegrationWeight , sc::IntMolecularCoor , sc::LebedevLaikovIntegrator , sc::LineOpt , sc::LSDACFunctional , sc::LYPCFunctional , sc::MBPT2 , sc::MBPT2_R12 , sc::MOIndexSpace , sc::MOIntsTransformFactory , sc::MolecularCoor , sc::MolecularEnergy , sc::MolecularFrequencies , sc::MolecularHessian , sc::Molecule , sc::MolEnergyConvergence , sc::MP2BasisExtrap , sc::MP2R12Energy , sc::mPW91XFunctional , sc::NElFunctional , sc::NewP86CFunctional , sc::NewtonOpt , sc::OneBodyWavefunction , sc::Optimize , sc::OSSHF , sc::OSSSCF , sc::OverlapOrthog , sc::P86CFunctional , sc::PBECFunctional , sc::PBEXFunctional , sc::PointGroup , sc::PowellUpdate , sc::PsiCCSD , sc::PsiCCSD_T , sc::PsiSCF , sc::PsiWavefunction , sc::PW86XFunctional , sc::PW91CFunctional , sc::PW91XFunctional , sc::PW92LCFunctional , sc::PZ81LCFunctional , sc::QNewtonOpt , sc::R12IntEval , sc::R12IntEvalInfo , sc::R12IntsAcc , sc::R12IntsAcc_MemoryGrp , sc::R12IntsAcc_MPIIOFile , sc::R12IntsAcc_MPIIOFile_Ind , sc::R12IntsAcc_Node0File , sc::RadialAngularIntegrator , sc::RadialIntegrator , sc::ReadMolecularHessian , sc::RedundMolecularCoor , sc::SavableState , sc::SCBlockInfo , sc::SCDestructiveElementProduct , sc::SCDimension , sc::SCElementAssign , sc::SCElementDot , sc::SCElementInvert , sc::SCElementKNorm , sc::SCElementMaxAbs , sc::SCElementMinAbs , sc::SCElementRandomize , sc::SCElementScalarProduct , sc::SCElementScale , sc::SCElementScaleDiagonal , sc::SCElementShiftDiagonal , sc::SCElementSquareRoot , sc::SCElementSumAbs , sc::SCExtrapData , sc::SCExtrapError , sc::SCF , sc::SCMatrixBlock , sc::SCMatrixBlockList , sc::SCMatrixDiagBlock , sc::SCMatrixDiagSubBlock , sc::SCMatrixLTriBlock , sc::SCMatrixLTriSubBlock , sc::SCMatrixRectBlock , sc::SCMatrixRectSubBlock , sc::SCVectorSimpleBlock , sc::SCVectorSimpleSubBlock , sc::SelfConsistentExtrapolation , sc::SetIntCoor , sc::ShellPairCints , sc::ShellPairsCints , sc::SimpleCo , sc::SlaterXFunctional , sc::StdDenFunctional , sc::SteepestDescentOpt , sc::SumAccumH , sc::SumDenFunctional , sc::SumIntCoor , sc::SumMolecularEnergy , sc::SymmMolecularCoor , sc::SymmSCMatrix2SCExtrapData , sc::SymmSCMatrix4SCExtrapData , sc::SymmSCMatrixNSCExtrapData , sc::SymmSCMatrixSCExtrapData , sc::SymmSCMatrixSCExtrapError , sc::TaylorMolecularEnergy , sc::TCHF , sc::TCSCF , sc::TwoBodyGrid , sc::TwoBodyMOIntsTransform , sc::TwoBodyMOIntsTransform_ijxy , sc::TwoBodyMOIntsTransform_ikjy , sc::TwoBodyMOIntsTransform_ixjy , sc::UHF , sc::UKS , sc::Units , sc::UnrestrictedSCF , sc::VWN1LCFunctional , sc::VWN2LCFunctional , sc::VWN3LCFunctional , sc::VWN4LCFunctional , sc::VWN5LCFunctional , sc::VWNLCFunctional , sc::Wavefunction , sc::XalphaFunctional
• save_object_state() : sc::SavableState
• save_state() : sc::SavableState
• save_vbase_state() : sc::SavableState
• sc_gbs_pointer() : MPQC::GaussianBasis_Molecular_impl
• scalar_product() : sc::BlockedSCVector , sc::BlockedSymmSCMatrix , sc::DistSCVector , sc::LocalSCVector , sc::LocalSymmSCMatrix , sc::ReplSCVector , sc::ReplSymmSCMatrix , sc::SCExtrapError , sc::SCVector , sc::SymmSCMatrix , sc::SymmSCMatrixSCExtrapError
• scale() : sc::BlockedSymmSCMatrix , sc::DiagSCMatrix , sc::ReplSymmSCMatrix , sc::SCMatrix , sc::SCVector , sc::SymmSCMatrix
• scale_diagonal() : sc::SCMatrix , sc::SymmSCMatrix
• ScaledTorsSimpleCo() : sc::ScaledTorsSimpleCo
• SCBlockInfo() : sc::SCBlockInfo
• scdim_aa() : sc::MOPairIterFactory
• scdim_ab() : sc::MOPairIterFactory
• SCDimension() : sc::SCDimension
• SCElementKNorm() : sc::SCElementKNorm
• SCExtrapData() : sc::SCExtrapData
• SCExtrapError() : sc::SCExtrapError
• SCF() : sc::SCF
• schmidt_orthog() : sc::BlockedSCMatrix , sc::DistSCMatrix , sc::LocalSCMatrix , sc::ReplSCMatrix , sc::SCMatrix
• schmidt_orthog_tol() : sc::BlockedSCMatrix , sc::DistSCMatrix , sc::LocalSCMatrix , sc::ReplSCMatrix , sc::SCMatrix
• SCMatrixSubblockIter() : sc::SCMatrixSubblockIter
• seek() : sc::BcastStateInBin , sc::StateIn , sc::StateInBin , sc::StateOut , sc::StateOutBin
• seekable() : sc::BcastStateInBin , sc::StateIn , sc::StateInBin , sc::StateOut , sc::StateOutBin
• SelfConsistentExtrapolation() : sc::SelfConsistentExtrapolation
• send() : sc::MessageGrp
• sendt() : sc::MessageGrp
• set() : sc::SCMatrixBlockIter , sc::SCMatrixDiagBlockIter , sc::SCMatrixDiagSubBlockIter , sc::SCMatrixLTriBlockIter , sc::SCMatrixLTriSubBlockIter , sc::SCMatrixRectBlockIter , sc::SCMatrixRectSubBlockIter , sc::SCVectorSimpleBlockIter , sc::SCVectorSimpleSubBlockIter
• set_absmethod() : sc::R12IntEvalInfo
• set_accuracy() : sc::BatchElectronDensity , sc::DenIntegrator
• set_atomic_label() : MPQC::Chemistry_Molecule_impl
• set_atomic_number() : MPQC::Chemistry_Molecule_impl
• set_basis() : MPQC::Chemistry_QC_ModelFactory_impl , sc::Integral , sc::IntegralCCA , sc::IntegralCints , sc::IntegralV3
• set_buffer_size() : sc::BcastState , sc::MsgStateBufRecv , sc::MsgStateSend
• set_cart_coor() : MPQC::Chemistry_Molecule_impl
• set_checkpoint() : sc::FinDispMolecularHessian , sc::MolecularEnergy , sc::Optimize
• set_cmd() : sc::Debugger
• set_compute_potential_integrals() : sc::DenIntegrator
• set_coor() : MPQC::Chemistry_Molecule_impl , MPQC::Chemistry_MoleculeViewer_impl
• set_debug() : sc::DistShellPair
• set_debug_level() : sc::R12IntEvalInfo
• set_debug_on_signal() : sc::Debugger
• set_decrease_factor() : sc::LineOpt
• set_default_debugger() : sc::Debugger
• set_default_filegrp() : sc::FileGrp
• set_default_integral() : sc::Integral
• set_default_memorygrp() : sc::MemoryGrp
• set_default_messagegrp() : sc::MessageGrp
• set_densities() : sc::BatchElectronDensity
• set_derivcenters() : MPQC::IntegralEvaluator2_impl
• set_desired_value_accuracy() : sc::Function , sc::OneBodyWavefunction , sc::UnrestrictedSCF
• set_dim() : sc::SymRep
• set_do_energy() : MPQC::Chemistry_QC_Model_impl
• set_dynamic() : sc::R12IntEvalInfo
• set_element() : sc::BlockedSCVector , sc::DistSCVector , sc::LocalSCVector , sc::ReplSCVector , sc::SCVector
• set_energy() : sc::FinDispMolecularHessian , sc::MolecularEnergy , sc::MolecularHessian
• set_energy_accuracy() : MPQC::Chemistry_QC_Model_impl
• set_exec() : sc::Debugger
• set_exit_on_signal() : sc::Debugger
• set_file_prefix() : sc::MOIntsTransformFactory
• set_filename() : sc::FileGrp
• set_function() : sc::Optimize
• set_gradient() : sc::MolecularEnergy
• set_gradient_accuracy() : MPQC::Chemistry_QC_Model_impl
• set_guess_hessian_accuracy() : MPQC::Chemistry_QC_Model_impl
• set_hessian_accuracy() : MPQC::Chemistry_QC_Model_impl
• set_include_q() : sc::Molecule
• set_include_qq() : sc::Molecule
• set_integral_factory() : MPQC::Chemistry_QC_ModelFactory_impl
• set_integral_package() : MPQC::IntegralEvaluator2_impl , MPQC::IntegralEvaluator3_impl , MPQC::IntegralEvaluator4_impl , MPQC::IntegralEvaluatorFactory_impl
• set_integral_storage() : sc::TwoBodyInt , sc::TwoBodyIntCCA , sc::TwoBodyIntCints , sc::TwoBodyIntV3 , sc::TwoBodyThreeCenterInt , sc::TwoBodyThreeCenterIntV3 , sc::TwoBodyTwoCenterInt , sc::TwoBodyTwoCenterIntV3
• set_ints_file() : sc::R12IntEvalInfo
• set_ints_method() : sc::MOIntsTransformFactory , sc::R12IntEvalInfo
• set_lindep_tol() : sc::Wavefunction
• set_linear_scaling() : sc::BatchElectronDensity
• set_localsize() : sc::ActiveMsgMemoryGrp , sc::ARMCIMemoryGrp , sc::FileGrp , sc::MemoryGrp , sc::MsgMemoryGrp , sc::ProcFileGrp , sc::ProcMemoryGrp , sc::RDMAMemoryGrp , sc::ShmMemoryGrp
• set_matrixkit() : sc::Function
• set_max_iterations() : sc::Optimize
• set_memory() : sc::R12IntEvalInfo
• set_model() : MPQC::ChemistryOpt_CoordinateModel_impl
• set_molecular() : MPQC::IntegralEvaluatorFactory_impl
• set_molecule() : MPQC::Chemistry_MoleculeViewer_impl , MPQC::Chemistry_QC_Model_impl , MPQC::Chemistry_QC_ModelFactory_impl , MPQC::IntegralEvaluatorFactory_impl
• set_need_basis_gradient() : sc::BatchElectronDensity
• set_net_charge() : MPQC::Chemistry_Molecule_impl
• set_num_te_types() : sc::TwoBodyMOIntsTransform
• set_orthog_method() : sc::Wavefunction
• set_override() : sc::StateIn
• set_permute() : sc::Int2eCints
• set_point_group() : sc::Molecule
• set_prefix() : sc::Debugger
• set_print_percent() : sc::DistShellPair , sc::R12IntEvalInfo
• set_redundant() : sc::Int2eCints , sc::TwoBodyInt , sc::TwoBodyIntCCA , sc::TwoBodyThreeCenterInt , sc::TwoBodyTwoCenterInt
• set_spaces() : sc::MOIntsTransformFactory
• set_storage() : sc::Integral
• set_subdim() : sc::SCBlockInfo
• set_symbol() : sc::PointGroup
• set_theory() : MPQC::Chemistry_QC_ModelFactory_impl
• set_top_mole() : sc::MOIntsTransformFactory , sc::TwoBodyMOIntsTransform
• set_traceback_on_signal() : sc::Debugger
• set_use_dmat_bound() : sc::BatchElectronDensity
• set_value() : sc::IntCoor
• set_wait_for_debugger() : sc::Debugger
• set_x() : sc::Function , sc::MolecularEnergy , sc::SumMolecularEnergy , sc::Volume
• seterror() : sc::KeyVal
• SetIntCoor() : sc::SetIntCoor
• setServices() : MPQC::Chemistry_Molecule_impl , MPQC::Chemistry_MoleculeViewer_impl , MPQC::Chemistry_QC_ModelFactory_impl , MPQC::ChemistryOpt_CoordinateModel_impl , MPQC::IntegralEvaluatorFactory_impl , MPQC::SimpleDriver_impl
• SharedData() : sc::DistShellPair::SharedData
• shell() : sc::GaussianBasisSet
• shell_on_center() : sc::GaussianBasisSet
• shell_pair_data() : sc::TwoBodyMOIntsTransform
• shell_rotation() : sc::Integral
• shell_to_center() : sc::GaussianBasisSet
• shell_to_function() : sc::GaussianBasisSet
• shell_to_primitive() : sc::GaussianBasisSet
• shell_values() : sc::GaussianBasisSet
• ShellRotation() : sc::ShellRotation
• shift_diagonal() : sc::SCMatrix , sc::SymmSCMatrix
• ShmMessageGrp() : sc::ShmMessageGrp
• sigma_h() : sc::SymmetryOperation , sc::SymRep
• sigma_xz() : sc::SymmetryOperation , sc::SymRep
• sigma_yz() : sc::SymmetryOperation , sc::SymRep
• SimpleCo() : sc::SimpleCo
• size() : sc::FileGrp , sc::MemoryGrp , sc::SCBlockInfo
• sizevalue() : sc::KeyVal
• so_dimension() : sc::Wavefunction
• so_matrixkit() : sc::GaussianBasisSet
• so_to_orthog_so() : sc::Wavefunction
• so_to_orthog_so_inverse() : sc::Wavefunction
• SOBasis() : sc::SOBasis
• solve_lin() : sc::RefSCMatrix , sc::RefSymmSCMatrix
• source() : sc::BcastStateRecv , sc::StateRecv
• space1() : sc::MOIntsTransformFactory , sc::TwoBodyMOIntsTransform
• space2() : sc::MOIntsTransformFactory , sc::TwoBodyMOIntsTransform
• space3() : sc::MOIntsTransformFactory , sc::TwoBodyMOIntsTransform
• space4() : sc::MOIntsTransformFactory , sc::TwoBodyMOIntsTransform
• SpatialMOPairIter() : sc::SpatialMOPairIter
• SpatialMOPairIter_eq() : sc::SpatialMOPairIter_eq
• SpatialMOPairIter_neq() : sc::SpatialMOPairIter_neq
• spherical_transform() : sc::Integral , sc::IntegralCCA , sc::IntegralCints , sc::IntegralV3
• SphericalTransform() : sc::SphericalTransform
• spin_polarized() : sc::CLSCF , sc::ExtendedHuckelWfn , sc::HCoreWfn , sc::HSOSSCF , sc::MBPT2 , sc::OSSSCF , sc::PsiCCSD , sc::PsiCCSD_T , sc::PsiCLHF , sc::PsiHSOSHF , sc::PsiUHF , sc::TCSCF , sc::UnrestrictedSCF , sc::Wavefunction
• spin_unrestricted() : sc::ExtendedHuckelWfn , sc::HCoreWfn , sc::OneBodyWavefunction , sc::SCF , sc::UnrestrictedSCF
• start() : MPQC::CartesianIterCCA , sc::CartesianIter , sc::CartesianIterCCA , sc::CartesianIterCints , sc::CartesianIterV3 , sc::MOPairIter , sc::RedundantCartesianIter , sc::RedundantCartesianSubIter , sc::SCBlockInfo , sc::SpatialMOPairIter_eq , sc::SpatialMOPairIter_neq
• start_threads() : sc::ProcThreadGrp , sc::PthreadThreadGrp , sc::PumaThreadGrp , sc::ThreadGrp
• StateInFile() : sc::StateInFile
• StateOutFile() : sc::StateOutFile
• StateRecv() : sc::StateRecv
• StateSend() : sc::StateSend
• StdDenFunctional() : sc::StdDenFunctional
• storage_required_eri() : sc::Integral , sc::IntegralCints
• storage_required_eri_deriv() : sc::Integral
• storage_required_grt() : sc::Integral , sc::IntegralCints
• storage_unused() : sc::Integral
• storage_used() : sc::Int2eCints , sc::Integral
• store_memorygrp() : sc::R12IntsAcc , sc::R12IntsAcc_MemoryGrp , sc::R12IntsAcc_MPIIOFile_Ind , sc::R12IntsAcc_Node0File
• store_pair_block() : sc::R12IntsAcc , sc::R12IntsAcc_MemoryGrp , sc::R12IntsAcc_MPIIOFile , sc::R12IntsAcc_Node0File
• StreSimpleCo() : sc::StreSimpleCo
• string_rep() : sc::Units
• string_to_Z() : sc::AtomInfo
• stringrep() : sc::ParsedKeyVal , sc::StringKeyVal
• stringvalue() : sc::KeyVal
• subdegen() : sc::CorrelationTable
• subdim() : sc::SCBlockInfo
• subgroup() : sc::CorrelationTable
• subn() : sc::CorrelationTable
• sum() : sc::MessageGrp , sc::MPIMessageGrp
• SumDenFunctional() : sc::SumDenFunctional
• SumIntCoor() : sc::SumIntCoor
• svd() : sc::RefSCMatrix
• svd_this() : sc::BlockedSCMatrix , sc::LocalSCMatrix , sc::ReplSCMatrix , sc::SCMatrix
• symbol() : sc::AtomInfo , sc::CharacterTable , sc::IrreducibleRepresentation , sc::PointGroup
• symbol_ns() : sc::IrreducibleRepresentation
• symm_frame() : sc::PointGroup
• symm_operation() : sc::CharacterTable
• symmetric_outer_product() : sc::RefSCVector
• symmetrize() : sc::Molecule
• symmetry_changed() : sc::CLSCF , sc::HSOSSCF , sc::MBPT2 , sc::MolecularEnergy , sc::OneBodyWavefunction , sc::OSSSCF , sc::SCF , sc::TCSCF , sc::UnrestrictedSCF , sc::Wavefunction
• SymmMolecularCoor() : sc::SymmMolecularCoor
• sync() : sc::ARMCIMemoryGrp , sc::FileGrp , sc::MemoryGrp , sc::MessageGrp , sc::MPIMessageGrp , sc::MsgMemoryGrp , sc::MTMPIMemoryGrp , sc::ProcFileGrp , sc::ProcMemoryGrp , sc::ProcMessageGrp , sc::ShmMessageGrp
• syscall() : sc::SyscallFailed