MPQC 2.3.1

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Here is a list of all documented class members with links to the class documentation for each member:

### - s -

- SavableState() : sc::SavableState
- SavableStateProxy() : sc::SavableStateProxy
- save() : sc::SCMatrix , sc::BlockedSCMatrix , sc::BlockedSymmSCMatrix , sc::SymmSCMatrix , sc::BlockedDiagSCMatrix , sc::SCVector , sc::DiagSCMatrix , sc::BlockedSCVector
- save_data_state() : sc::MolecularCoor , sc::TaylorMolecularEnergy , sc::PW91XFunctional , sc::LineOpt , sc::QNewtonOpt , sc::mPW91XFunctional , sc::SCExtrapData , sc::SCExtrapError , sc::GaussianBasisSet , sc::G96XFunctional , sc::SelfConsistentExtrapolation , sc::SymmSCMatrixSCExtrapData , sc::HSOSKS , sc::SymmSCMatrix2SCExtrapData , sc::SymmSCMatrix4SCExtrapData , sc::IntMolecularCoor , sc::GaussianShell , sc::DenIntegrator , sc::SymmSCMatrixNSCExtrapData , sc::SymmSCMatrixSCExtrapError , sc::IntegrationWeight , sc::SteepestDescentOpt , sc::HessianUpdate , sc::Integral , sc::BeckeIntegrationWeight , sc::DFPUpdate , sc::BFGSUpdate , sc::RadialIntegrator , sc::PowellUpdate , sc::SCMatrixBlock , sc::SymmMolecularCoor , sc::OverlapOrthog , sc::AngularIntegrator , sc::SCMatrixBlockList , sc::SCVectorSimpleBlock , sc::EulerMaclaurinRadialIntegrator , sc::SCVectorSimpleSubBlock , sc::SCMatrixRectBlock , sc::IntegralCints , sc::LebedevLaikovIntegrator , sc::SCMatrixRectSubBlock , sc::SCMatrixLTriBlock , sc::GaussLegendreAngularIntegrator , sc::SCMatrixLTriSubBlock , sc::SCMatrixDiagBlock , sc::RedundMolecularCoor , sc::ShellPairCints , sc::RadialAngularIntegrator , sc::SCMatrixDiagSubBlock , sc::SCBlockInfo , sc::UKS , sc::SCDimension , sc::SCElementScalarProduct , sc::ShellPairsCints , sc::IntegralCCA , sc::SCDestructiveElementProduct , sc::SCElementScale , sc::IntegralV3 , sc::SCElementRandomize , sc::SCElementAssign , sc::CartMolecularCoor , sc::CLKS , sc::MBPT2 , sc::SCElementSquareRoot , sc::SCElementInvert , sc::MP2BasisExtrap , sc::SCElementScaleDiagonal , sc::SCElementShiftDiagonal , sc::DenFunctional , sc::MBPT2_R12 , sc::SCElementMaxAbs , sc::SCElementMinAbs , sc::MOIndexSpace , sc::SCElementSumAbs , sc::SCElementKNorm , sc::MolecularEnergy , sc::NElFunctional , sc::MP2R12Energy , sc::SCElementDot , sc::PointGroup , sc::R12IntsAcc , sc::Debugger , sc::Units , sc::SumDenFunctional , sc::R12IntsAcc_MemoryGrp , sc::SavableState , sc::R12IntsAcc_MPIIOFile , sc::AtomInfo , sc::SumMolecularEnergy , sc::StdDenFunctional , sc::R12IntsAcc_MPIIOFile_Ind , sc::R12IntsAcc_Node0File , sc::LSDACFunctional , sc::R12IntEval , sc::MOIntsTransformFactory , sc::MolEnergyConvergence , sc::PBECFunctional , sc::TwoBodyMOIntsTransform_ijxy , sc::TwoBodyMOIntsTransform_ikjy , sc::PW91CFunctional , sc::TwoBodyMOIntsTransform_ixjy , sc::TwoBodyMOIntsTransform , sc::IntCoor , sc::FinDispMolecularHessian , sc::P86CFunctional , sc::TwoBodyGrid , sc::R12IntEvalInfo , sc::NewP86CFunctional , sc::PsiWavefunction , sc::PsiSCF , sc::MolecularHessian , sc::SlaterXFunctional , sc::PsiCCSD , sc::PsiCCSD_T , sc::VWNLCFunctional , sc::CLHF , sc::CLSCF , sc::SumIntCoor , sc::ReadMolecularHessian , sc::VWN1LCFunctional , sc::HSOSHF , sc::HSOSSCF , sc::VWN2LCFunctional , sc::OSSHF , sc::OSSSCF , sc::GuessMolecularHessian , sc::VWN3LCFunctional , sc::SCF , sc::TCHF , sc::VWN4LCFunctional , sc::TCSCF , sc::UHF , sc::SetIntCoor , sc::DiagMolecularHessian , sc::VWN5LCFunctional , sc::UnrestrictedSCF , sc::AccumH , sc::PW92LCFunctional , sc::AccumHNull , sc::SumAccumH , sc::Molecule , sc::PZ81LCFunctional , sc::ExtendedHuckelWfn , sc::OneBodyWavefunction , sc::XalphaFunctional , sc::HCoreWfn , sc::BEMSolventH , sc::IntCoorGen , sc::MolecularFrequencies , sc::Becke88XFunctional , sc::Wavefunction , sc::Convergence , sc::LYPCFunctional , sc::DIIS , sc::EFCOpt , sc::SimpleCo , sc::PW86XFunctional , sc::Function , sc::GDIISOpt , sc::PBEXFunctional , sc::NewtonOpt , sc::Optimize
- save_object_state() : sc::SavableState
- save_state() : sc::SavableState
- save_vbase_state() : sc::SavableState
- sc_gbs_pointer() : MPQC::GaussianBasis_Molecular_impl
- scalar_product() : sc::SCExtrapError , sc::SymmSCMatrixSCExtrapError , sc::SCVector , sc::SymmSCMatrix , sc::BlockedSCVector , sc::BlockedSymmSCMatrix , sc::DistSCVector , sc::LocalSCVector , sc::LocalSymmSCMatrix , sc::ReplSCVector , sc::ReplSymmSCMatrix
- scale() : sc::SCVector , sc::SCMatrix , sc::SymmSCMatrix , sc::DiagSCMatrix , sc::BlockedSymmSCMatrix , sc::ReplSymmSCMatrix
- 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::SCMatrix , sc::BlockedSCMatrix , sc::DistSCMatrix , sc::LocalSCMatrix , sc::ReplSCMatrix
- schmidt_orthog_tol() : sc::SCMatrix , sc::BlockedSCMatrix , sc::DistSCMatrix , sc::LocalSCMatrix , sc::ReplSCMatrix
- SCMatrixSubblockIter() : sc::SCMatrixSubblockIter
- seek() : sc::BcastStateInBin , sc::StateOutBin , sc::StateInBin , sc::StateIn , sc::StateOut
- seekable() : sc::BcastStateInBin , sc::StateOutBin , sc::StateInBin , sc::StateIn , sc::StateOut
- SelfConsistentExtrapolation() : sc::SelfConsistentExtrapolation
- send() : sc::MessageGrp
- sendt() : sc::MessageGrp
- set() : sc::SCMatrixBlockIter , sc::SCMatrixRectBlockIter , sc::SCMatrixRectSubBlockIter , sc::SCMatrixLTriBlockIter , sc::SCMatrixLTriSubBlockIter , sc::SCMatrixDiagBlockIter , sc::SCMatrixDiagSubBlockIter , sc::SCVectorSimpleBlockIter , sc::SCVectorSimpleSubBlockIter
- set_absmethod() : sc::R12IntEvalInfo
- set_accuracy() : sc::DenIntegrator , sc::BatchElectronDensity
- set_atomic_label() : MPQC::Chemistry_Molecule_impl
- set_atomic_number() : MPQC::Chemistry_Molecule_impl
- set_basis() : MPQC::Chemistry_QC_ModelFactory_impl , sc::Integral , sc::IntegralCints , sc::IntegralCCA , sc::IntegralV3
- set_buffer_size() : sc::MsgStateSend , sc::MsgStateBufRecv , sc::BcastState
- set_cart_coor() : MPQC::Chemistry_Molecule_impl
- set_checkpoint() : sc::MolecularEnergy , sc::FinDispMolecularHessian , 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::UnrestrictedSCF , sc::OneBodyWavefunction , sc::Function
- set_dim() : sc::SymRep
- set_do_energy() : MPQC::Chemistry_QC_Model_impl
- set_dynamic() : sc::R12IntEvalInfo
- set_element() : sc::DistSCVector , sc::SCVector , sc::BlockedSCVector , sc::LocalSCVector , sc::ReplSCVector
- 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::IntegralEvaluator4_impl , MPQC::IntegralEvaluatorFactory_impl , MPQC::IntegralEvaluator3_impl
- set_integral_storage() : sc::TwoBodyInt , sc::TwoBodyThreeCenterInt , sc::TwoBodyTwoCenterInt , sc::TwoBodyIntCints , sc::TwoBodyIntCCA , sc::TwoBodyThreeCenterIntV3 , sc::TwoBodyTwoCenterIntV3 , sc::TwoBodyIntV3
- set_ints_file() : sc::R12IntEvalInfo
- set_ints_method() : sc::R12IntEvalInfo , sc::MOIntsTransformFactory
- set_lindep_tol() : sc::Wavefunction
- set_linear_scaling() : sc::BatchElectronDensity
- set_localsize() : sc::ProcFileGrp , sc::ActiveMsgMemoryGrp , sc::ARMCIMemoryGrp , sc::MsgMemoryGrp , sc::MemoryGrp , sc::ProcMemoryGrp , sc::RDMAMemoryGrp , sc::ShmMemoryGrp , sc::FileGrp
- 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::IntegralEvaluatorFactory_impl , MPQC::Chemistry_QC_ModelFactory_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::TwoBodyInt , sc::TwoBodyThreeCenterInt , sc::TwoBodyTwoCenterInt , sc::TwoBodyIntCCA , sc::Int2eCints
- 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::MolecularEnergy , sc::SumMolecularEnergy , sc::Volume , sc::Function
- seterror() : sc::KeyVal
- SetIntCoor() : sc::SetIntCoor
- setServices() : MPQC::Chemistry_QC_ModelFactory_impl , MPQC::ChemistryOpt_CoordinateModel_impl , MPQC::Chemistry_Molecule_impl , MPQC::Chemistry_MoleculeViewer_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::SymRep , sc::SymmetryOperation
- sigma_xz() : sc::SymRep , sc::SymmetryOperation
- 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_mo() : sc::OneBodyWavefunction
- so_to_orthog_so() : sc::Wavefunction
- so_to_orthog_so_inverse() : sc::Wavefunction
- SOBasis() : sc::SOBasis
- sofunc : sc::SOTransformFunction
- solve_lin() : sc::RefSCMatrix , sc::RefSymmSCMatrix
- source() : sc::StateRecv , sc::BcastStateRecv
- 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::IntegralCints , sc::IntegralV3 , sc::IntegralCCA , sc::Integral
- SphericalTransform() : sc::SphericalTransform
- spin_polarized() : sc::PsiUHF , sc::UnrestrictedSCF , sc::HCoreWfn , sc::CLSCF , sc::ExtendedHuckelWfn , sc::TCSCF , sc::HSOSSCF , sc::OSSSCF , sc::Wavefunction , sc::PsiCCSD_T , sc::PsiHSOSHF , sc::PsiCLHF , sc::MBPT2 , sc::PsiCCSD
- spin_unrestricted() : sc::ExtendedHuckelWfn , sc::OneBodyWavefunction , sc::UnrestrictedSCF , sc::SCF , sc::HCoreWfn
- start() : sc::RedundantCartesianSubIter , sc::RedundantCartesianIter , sc::SpatialMOPairIter_neq , sc::SpatialMOPairIter_eq , sc::CartesianIterCints , sc::CartesianIterCCA , sc::SCBlockInfo , sc::MOPairIter , sc::CartesianIter , sc::CartesianIterV3 , MPQC::CartesianIterCCA
- start_threads() : sc::ProcThreadGrp , sc::PumaThreadGrp , sc::PthreadThreadGrp , 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::IntegralCints , sc::Integral
- storage_unused() : sc::Integral
- storage_used() : sc::Integral , sc::Int2eCints
- store_memorygrp() : sc::R12IntsAcc_MPIIOFile_Ind , sc::R12IntsAcc , sc::R12IntsAcc_Node0File , sc::R12IntsAcc_MemoryGrp
- store_pair_block() : sc::R12IntsAcc_MemoryGrp , sc::R12IntsAcc , sc::R12IntsAcc_MPIIOFile , sc::R12IntsAcc_Node0File
- StoreMethod : sc::R12IntEvalInfo , sc::MOIntsTransformFactory
- StreSimpleCo() : sc::StreSimpleCo
- string_rep() : sc::Units
- string_to_Z() : sc::AtomInfo
- stringrep() : sc::StringKeyVal , sc::ParsedKeyVal
- 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::ReplSCMatrix , sc::LocalSCMatrix , sc::SCMatrix , sc::BlockedSCMatrix
- symbol() : sc::CharacterTable , sc::PointGroup , sc::IrreducibleRepresentation , sc::AtomInfo
- symbol_ns() : sc::IrreducibleRepresentation
- symm_frame() : sc::PointGroup
- symm_operation() : sc::CharacterTable
- symmetric_outer_product() : sc::RefSCVector
- symmetrize() : sc::Molecule
- symmetry_changed() : sc::Wavefunction , sc::MolecularEnergy , sc::OSSSCF , sc::OneBodyWavefunction , sc::UnrestrictedSCF , sc::SCF , sc::HSOSSCF , sc::CLSCF , sc::MBPT2 , sc::TCSCF
- SymmMolecularCoor() : sc::SymmMolecularCoor
- sync() : sc::MessageGrp , sc::FileGrp , sc::ARMCIMemoryGrp , sc::MemoryGrp , sc::ProcMessageGrp , sc::ProcMemoryGrp , sc::ShmMessageGrp , sc::MsgMemoryGrp , sc::MTMPIMemoryGrp , sc::ProcFileGrp , sc::MPIMessageGrp
- syscall() : sc::SyscallFailed