Here is a list of all class members with links to the classes they belong to:
- s -
- s : contrib_debug_struct, host_name_struct, pqrs_struct, ShellSpecStructWithExtent, working_directory_struct
- s_base : YYSTACKDATA
- s_last : YYSTACKDATA
- s_mark : YYSTACKDATA
- S_symm : SCF_general
- same_i_count : i_j_val_struct
- save() : LR::VarVector, SparsePattern
- save_current_fock_as_fprev() : SCF_general, SCF_restricted, SCF_unrestricted
- save_density_as_prevdens() : SCF_general, SCF_restricted, SCF_unrestricted
- save_final_potential : SCF::Options, SCF_general, SCF_restricted, SCF_unrestricted
- save_full_matrices_for_matlab : SCF::Options, SCF_general, SCF_restricted, SCF_unrestricted
- save_matrix_A_now() : PurificationGeneral< MatrixType >
- save_matrix_now() : PurificationGeneral< MatrixType >
- save_other_iter_info() : Purification_sp2< MatrixType >, Purification_sp2acc< MatrixType >, PurificationGeneral< MatrixType >
- save_permuted_F_matrix_in_bin : GetDensFromFock, SCF::Options
- save_selected_eigenvector_to_file() : PurificationGeneral< MatrixType >
- saveAtomGridInBox() : Stream
- saveAtomsRecursively() : Stream
- saveBatch() : Stream
- savedPoints : Stream, StreamSaveContext, ThreadInfo
- SavedPrefactor_list : BoysFunctionManager
- 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_step : GetDensFromFock, SCF_general
- scf_step : PurificationGeneral< MatrixType >
- SCF_timer() : SCF_timer
- SCF_unrestricted() : SCF_unrestricted
- scfOptions : Ergo
- scfopts : SCF_general
- second : Functional_
- selective_orth() : mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- set() : expRule< Treal >, setFromFullRule< Treal >
- set_cht_matrix_params() : GetDensFromFock
- set_compute_eigenvectors_in_each_iteration() : PurificationGeneral< MatrixType >
- set_diagonalization_params() : GetDensFromFock
- set_eigenvectors_params() : PurificationGeneral< MatrixType >
- set_eigenvectors_params_basic() : PurificationGeneral< MatrixType >
- set_eigs_F_ort_prev() : GetDensFromFock
- set_eigs_Fprev() : GetDensFromFock
- set_eigvalueErrorLimit() : GetDensFromFock
- set_gap_expected_lower_bound() : GetDensFromFock
- set_general_params() : GetDensFromFock
- set_generate_figures() : GetDensFromFock
- set_go_back_X_iter_proj_method() : PurificationGeneral< MatrixType >
- set_init_params() : Purification_sp2< MatrixType >, Purification_sp2acc< MatrixType >, PurificationGeneral< MatrixType >
- set_invCholFactor() : GetDensFromFock
- set_jump_over_X_iter_proj_method() : PurificationGeneral< MatrixType >
- set_no_occupied_orbs() : GetDensFromFock
- set_number_of_eigenvectors_to_compute() : GetDensFromFock, PurificationGeneral< MatrixType >
- set_output_homo_and_lumo_eigenvectors() : GetDensFromFock
- set_overlapMatrix() : GetDensFromFock
- set_poly() : Purification_sp2< MatrixType >, Purification_sp2acc< MatrixType >
- set_projection_method_params() : GetDensFromFock
- set_puri_compute_eigv_in_each_iteration() : GetDensFromFock
- set_puri_eig_acc_factor_for_guess() : GetDensFromFock
- set_purification_create_m_files() : GetDensFromFock
- set_purification_ignore_failure() : GetDensFromFock
- set_purification_limits() : GetDensFromFock
- set_purification_maxmul() : GetDensFromFock
- set_purification_use_rand_perturbation_for_alleigsint() : GetDensFromFock
- set_run_shift_and_square_method_on_F() : GetDensFromFock
- set_save_permuted_F_matrix_in_bin() : GetDensFromFock
- set_SCF_step() : GetDensFromFock
- set_spectrum_bounds() : PurificationGeneral< MatrixType >, PuriInfo
- set_stats_prefix() : GetDensFromFock
- set_stopCriterionNormPurification() : GetDensFromFock
- set_store_all_eigenvalues_to_file() : GetDensFromFock
- set_subspaceErrorLimit() : GetDensFromFock
- set_to_zero() : MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_loop_index, T_end >, MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_end, T_end >, Vector_intrin< Treal, Treg >, Vector_intrin< Treal, Treal >
- set_truncation_parameters() : PurificationGeneral< MatrixType >
- set_truncationNormPurification() : GetDensFromFock
- set_try_eigv_on_next_iteration_if_fail() : GetDensFromFock
- set_use_acceleration() : GetDensFromFock
- set_use_diag_on_error() : GetDensFromFock
- set_use_diag_on_error_guess() : GetDensFromFock
- set_use_diagonalization() : GetDensFromFock
- set_use_full_orth() : mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- set_use_new_stopping_criterion() : GetDensFromFock
- set_use_prev_vector_as_initial_guess() : GetDensFromFock
- set_use_purification() : GetDensFromFock
- set_use_selective_orth() : mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- setAbsTol() : mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- setAngularFixed() : RadialGrid
- setAtomList() : Molecule
- setDipoleOp() : ErgoOperator
- setDiskMode() : LR::VarVectorCollection
- setE2diag() : LR::LRSolver
- setElementsByRule() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >, mat::MatrixGeneral< Treal, Tmatrix >, mat::MatrixSymmetric< Treal, Tmatrix >, mat::MatrixTriangular< Treal, Tmatrix >
- setForBox() : ActiveBfShells
- setFromFull() : LR::VarVector
- setFromFullRule() : setFromFullRule< Treal >
- setFromMoleculeFile() : Molecule
- setFull() : LR::VarVector
- setMatrixParallelLevel() : mat::Params
- setNetCharge() : Molecule
- setNProcs() : mat::Params
- SetOfDistrsForV() : SetOfDistrsForV
- SetOfEqSolver() : LR::SetOfEqSolver
- setOverlappingWith() : NeighbourList
- setPath() : mat::FileWritable
- setRelTol() : mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- setRHS() : LR::SetOfEqSolver
- setShellRadii() : ErgoMolInfo, GridGenMolInfo, MyMolInfo
- setSize() : LR::VarVector, LR::VarVectorCollection
- setup() : mat::SizesAndBlocks
- sg_disturb_specific_elements : SCF::Options
- shell_ID : basisset_shell_struct, ShellSpecStruct
- shellInfo : NeighbourList
- shellList : BasisInfoStruct, DensitySpecStruct
- shells : basisset_atom_struct, ShellTree
- ShellTree() : ShellTree
- shellTree : ErgoMolInfo
- shellType : BasisFuncStruct, ShellSpecStruct
- shift : CI::Options, mat::TC2< Treal, Tmatrix >::Fun, MatVecMul
- shift_using_prev_density_matrix : SCF::Options
- shl_bl_cnt : DftIntegratorBl_
- shlBlocks : StreamSaveContext
- shlblocks : DftIntegratorBl_
- sigma : mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >, per::Perturbation< Treal, Tmatrix, Tvector >
- SIGMA_HOMO_VEC : PurificationGeneral< MatrixType >
- SIGMA_LUMO_VEC : PurificationGeneral< MatrixType >
- sign : contrib_debug_struct
- simple_blockwise_frob_thresh() : mat::MatrixSymmetric< Treal, Tmatrix >
- simplePrimitiveIndex : BasisFuncStruct
- simplePrimitiveList : BasisInfoStruct
- SingletonForTimings() : mat::SingletonForTimings
- size() : Box, LR::VarVector, LR::VarVectorCollection, mat::arn::MatrixTridiagSymmetric< Treal >, NeighbourList, RadialScheme, SparsePattern::Column, SparsePattern
- size_accTmp : mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- size_block_info : ComplexMatrix, SCF::MatOptions
- size_packed : MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Pack< T_rows, T_cols, T_ordering_kernel, T_repetitions >, MM_kernel_outer_A< T_gemm_kernel, T_M_block, T_N_block >::Pack< T_rows_block, T_cols_block, T_ordering_block, T_pack_type_kernel >
- sizeList : ShellSpecStruct
- SizesAndBlocks() : mat::SizesAndBlocks
- sizeTotal() : SparsePattern
- skip_H_core : SCF::Options
- SlaterDetList : MatVecMul
- 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() : SparsePattern
- sparsePattern : compute_grid_thread_func_struct, Stream
- spectrum_bounds : PurificationGeneral< MatrixType >
- spin : SO_struct
- spin_flip_atom_count : SCF::Options
- spMatCountList : distr_org_struct
- spMatElementList : distr_org_struct
- spMatIdxList : distr_org_struct
- SquareFuncIntegrator() : SquareFuncIntegrator
- ssmm() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- ssmm_upper_tr_only() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- ssmmUpperTriangleOnly() : mat::MatrixSymmetric< Treal, Tmatrix >
- sSub : LR::LRSolver
- stacksize : YYSTACKDATA
- start_box_size_debug : Dft::HiCuGridParams
- start_timer() : SCF_statistics
- startAtomIndex : basis_set_range_struct, BasissetNameRange
- startBox : compute_grid_thread_func_struct
- startDistance : MMLimitTable::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, Util::TimeMeter
- startTimeCPU_usr : SCF_timer, Util::TimeMeter
- startTimeWall : SCF_timer, Util::TimeMeter
- Stats() : mat::FileWritable::Stats
- stats_prefix : GetDensFromFock
- step() : mat::arn::Lanczos< Treal, Tmatrix, Tvector >, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >, MMLimitTable::interaction_matrix_limit_range_struct
- step_length_giveup : SCF::Options
- step_length_start : SCF::Options
- stop() : SCF_timer
- stop_timer() : SCF_statistics
- stopCriterionNormPurification : GetDensFromFock
- stopped_already : SCF_timer
- stopping_criterion() : PurificationGeneral< MatrixType >, PuriInfo
- stopping_criterion_time : IterationInfo
- store() : MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_loop_index, T_end >, MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_end, T_end >
- store_all_eigenvalues_to_file : GetDensFromFock, SCF::Options
- store_p() : Vector_intrin< Treal, Treg >, Vector_intrin< Treal, Treal >
- str : filename_or_string_struct, variable, YYSTYPE
- Stream() : Stream
- stream : StreamSaveContext, ThreadInfo
- StreamSaveContext() : StreamSaveContext
- subspace_factor_dens : SCF::Options
- subspace_factor_fock : SCF::Options
- subspaceErrorLimit : GetDensFromFock
- subspaceSize : LR::LRSolver
- sum() : ComplexMatrix
- summedIntegralList : JK_contribs_buffer_struct
- swap() : mat::MatrixHierarchicBase< Treal, Telement >, mat::ValidPtr< Tobj >
- sy_gershgorin() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- sy_nnz() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- sy_nvalues() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- sy_trace_ab() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syAccumulateWith() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syAddValues() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syAssignDiffFrobNormsLowestLevel() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syAssignFrobNormsLowestLevel() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syAssignFromSparse() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syFrob() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syFrobDiff() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syFrobSquared() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syFrobSquaredDiff() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syFullMatrix() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syGetAllValues() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syGetValues() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syInch() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- symm() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- symmetryFlag : csr_matrix_struct, K_joblist_thread_struct
- symorth() : LR::VarVector
- symToNosym() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- symv() : mat::Vector< Treal, Telement >, mat::Vector< Treal >
- syRandom() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syRandomZeroStructure() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syrk() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- sySetElementsByRule() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- sysq() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- sytr_upper_tr_only() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >
- syUpTriFullMatrix() : mat::Matrix< Treal, Telement >, mat::Matrix< Treal >