- 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_mo() : sc::OneBodyWavefunction
- 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
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