Here is a list of all class members with links to the classes they belong to:
- s
: working_directory_struct, host_name_struct, ShellSpecStructWithExtent, pqrs_struct, contrib_debug_struct
- S_symm
: SCF_general
- save()
: LR::VarVector, SparsePattern
- save_current_fock_as_fprev()
: SCF_unrestricted, SCF_restricted, SCF_general
- save_density_as_prevdens()
: SCF_unrestricted, SCF_restricted, SCF_general
- save_final_potential
: SCF_unrestricted, SCF_restricted, SCF_general, SCF::Options
- save_full_matrices_for_matlab
: SCF_unrestricted, SCF_restricted, SCF_general, SCF::Options
- saveAtomGridInBox()
: Stream
- saveAtomsRecursively()
: Stream
- saveBatch()
: Stream
- savedPoints
: ThreadInfo, Stream, StreamSaveContext
- saveThread()
: Stream
- saveToFile()
: Stream
- scalar
: LR::VarVectorProxyOp< MultByS, SwapXY >
- scaledSolidHarmonicPrefactor
: basis_func_poly_struct
- Scan()
: MatAccInvestigator< Treal, Tworker >
- scan_do_invcholfactor_transf
: SCF::Options
- scan_no_of_steps
: SCF::Options
- scan_start_thresh
: SCF::Options
- scan_step_factor
: SCF::Options
- SCF_general()
: SCF_general
- scf_params
: Ergo
- SCF_restricted()
: SCF_restricted
- SCF_timer()
: SCF_timer
- SCF_unrestricted()
: SCF_unrestricted
- scfOptions
: Ergo
- scfopts
: SCF_general
- second
: Functional_
- set()
: setFromFullRule< Treal >, expRule< Treal >
- setAbsTol()
: mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
- setActualThresh()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setAngularFixed()
: RadialGrid
- setChosenThresh()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setCorrectOccupation()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setDipoleOp()
: ErgoOperator
- setDiskMode()
: LR::VarVectorCollection
- setE2diag()
: LR::LRSolver
- setEigVecPtr()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setElementsByRule()
: mat::MatrixTriangular< Treal, Tmatrix >, mat::MatrixSymmetric< Treal, Tmatrix >, mat::MatrixGeneral< Treal, Tmatrix >, mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- setEstimatedStepsLeft()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setForBox()
: ActiveBfShells
- setFromFull()
: LR::VarVector
- setFromFullRule()
: setFromFullRule< Treal >
- setFromMoleculeFile()
: Molecule
- setFull()
: LR::VarVector
- setMatrixParallelLevel()
: mat::Params
- setMemUsageBeforeTrunc()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setMemUsageInXmX2Diff()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setNnzX()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setNnzX2()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setNProcs()
: mat::Params
- SetOfEqSolver()
: LR::SetOfEqSolver
- setOverlappingWith()
: NeighbourList
- setPath()
: mat::FileWritable
- setPoly()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setRelTol()
: mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
- setRHS()
: LR::SetOfEqSolver
- setShellRadii()
: MyMolInfo, GridGenMolInfo, ErgoMolInfo
- setSize()
: LR::VarVectorCollection, LR::VarVector
- setTimeSquare()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setTimeThresh()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setTimeTotal()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setTimeXmX2Norm()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setTimeXX2Read()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setTimeXX2Write()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setTraceX()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setTraceX2()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- setup()
: mat::SizesAndBlocks
- setXmX2EuclNorm()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- sg_disturb_specific_elements
: SCF::Options
- shell_ID
: basisset_shell_struct, ShellSpecStruct_
- shellInfo
: NeighbourList
- shellList
: DensitySpecStruct, BasisInfoStruct
- shells
: ShellTree, basisset_atom_struct
- ShellTree()
: ShellTree
- shellTree
: ErgoMolInfo
- shellType
: BasisFuncStruct_, ShellSpecStruct_
- shift
: mat::TC2< Treal, Tmatrix >::Fun, CI::Options
- shift_using_prev_density_matrix
: SCF::Options
- shl_bl_cnt
: DftIntegratorBl_
- shlBlocks
: StreamSaveContext
- shlblocks
: DftIntegratorBl_
- ShouldComputeXmX2EuclNormAccurately()
: mat::PuriInfo< Treal, Tvector, TdebugPolicy >
- sigma
: per::Perturbation< Treal, Tmatrix, Tvector >
- sign
: contrib_debug_struct
- simple_blockwise_frob_thresh()
: mat::MatrixSymmetric< Treal, Tmatrix >
- simplePrimitiveIndex
: BasisFuncStruct_
- simplePrimitiveList
: BasisInfoStruct
- SingletonForTimings()
: mat::SingletonForTimings
- size
: LR::VarVectorCollection, LR::VarVector, SparsePattern, SparsePattern::Column, NeighbourList, RadialScheme, Box, mat::arn::MatrixTridiagSymmetric< Treal >
- size_block_info
: ComplexMatrix, SCF::MatOptions
- sizeList
: ShellSpecStruct_
- SizesAndBlocks()
: mat::SizesAndBlocks
- sizeTotal()
: SparsePattern
- skip_H_core
: SCF::Options
- smaller
: ShellTree
- SmallMatrix()
: LR::SmallMatrix
- SO_list
: SlaterDet_struct
- solve()
: LR::LRSolver
- SOs_a
: SlaterDet_pair_struct
- SOs_a_pos
: SlaterDet_pair_struct
- SOs_b
: SlaterDet_pair_struct
- SOs_b_pos
: SlaterDet_pair_struct
- sourceIndex
: hermite_conversion_contrib_struct
- sparse_matrix_block_factor_1
: SCF::MatOptions
- sparse_matrix_block_factor_2
: SCF::MatOptions
- sparse_matrix_block_factor_3
: SCF::MatOptions
- sparse_matrix_block_size
: SCF::MatOptions
- sparse_threshold
: SCF::MatOptions
- sparse_threshold_for_S
: SCF::Options
- sparse_threshold_for_Z
: SCF::Options
- SparseMatrix()
: SparseMatrix
- SparseMatrixWrapper()
: SparseMatrixWrapper
- sparsePattern
: Stream, compute_grid_thread_func_struct
- SparsePattern()
: SparsePattern
- sparsity_plots_resolution_m
: SCF::Options
- sparsity_plots_resolution_r
: SCF::Options
- spin
: SO_struct
- spin_flip_atom_count
: SCF::Options
- SquareFuncIntegrator()
: SquareFuncIntegrator
- ssmm()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- ssmm_upper_tr_only()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- ssmmUpperTriangleOnly()
: mat::MatrixSymmetric< Treal, Tmatrix >
- sSub
: LR::LRSolver
- start_box_size_debug
: Dft::HiCuGridParams
- start_timer()
: SCF_statistics
- startAtomIndex
: BasissetNameRange, basis_set_range_struct
- startBox
: compute_grid_thread_func_struct
- startDistance
: interaction_matrix_limit_range_struct
- startIndex
: distr_group_struct, group_struct, SlaterDet_struct
- startIndexInBoxList
: box_level_struct
- startIndexInMatrix
: ShellSpecStruct_
- starting_guess_disturbance
: SCF::Options
- starting_guess_spin_diff
: SCF::Options
- startTimeCPU_sys
: SCF_timer
- startTimeCPU_usr
: SCF_timer
- startTimeWall
: SCF_timer
- Stats()
: mat::FileWritable::Stats
- step
: mat::Purification< Treal, Tmatrix, TdebugPolicy >, mat::arn::Lanczos< Treal, Tmatrix, Tvector >, mat::PuriInfo< Treal, Tvector, TdebugPolicy >, interaction_matrix_limit_range_struct
- step_length_giveup
: SCF::Options
- step_length_start
: SCF::Options
- stepComputeInfo()
: mat::Purification< Treal, Tmatrix, TdebugPolicy >
- stop()
: SCF_timer
- stop_timer()
: SCF_statistics
- stopped_already
: SCF_timer
- str
: variable, YYSTYPE
- Stream()
: Stream
- stream
: ThreadInfo, StreamSaveContext
- StreamSaveContext()
: StreamSaveContext
- subspace_factor_dens
: SCF::Options
- subspace_factor_fock
: SCF::Options
- subspaceError()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >, mat::PuriInfo< Treal, Tvector, TdebugPolicy >
- subspaceSize
: LR::LRSolver
- sum()
: ComplexMatrix
- summedIntegralList
: JK_contribs_buffer_struct
- swap()
: mat::ValidPtr< Tobj >, mat::MatrixHierarchicBase< Treal, Telement >
- sy_gersgorin()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- sy_nnz()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- sy_nvalues()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- sy_trace_ab()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syAccumulateWith()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syAddValues()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syAssignDiffFrobNormsLowestLevel()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syAssignFrobNormsLowestLevel()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syAssignFromSparse()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syFrob()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syFrobDiff()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syFrobSquared()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syFrobSquaredDiff()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syFullMatrix()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syGetAllValues()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syGetValues()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syInch()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- symm()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- symmetryFlag
: csr_matrix_struct, K_joblist_thread_struct
- symorth()
: LR::VarVector
- symToNosym()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- symv()
: mat::Vector< Treal >, mat::Vector< Treal, Telement >
- syRandom()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syRandomZeroStructure()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syrk()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- sySetElementsByRule()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- sysq()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- sytr_upper_tr_only()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
- syUpTriFullMatrix()
: mat::Matrix< Treal >, mat::Matrix< Treal, Telement >
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