Here is a list of all class members with links to the classes they belong to:
- g -
- g
: DftIntegratorBl_
- G_alpha
: SCF_unrestricted
- G_beta
: SCF_unrestricted
- g_SO
: MatVecMul
- gammaStopEstim
: PurificationGeneral< MatrixType >
- gap
: IterationInfo
, per::Perturbation< Treal, Tmatrix, Tvector >
- gap_expected_lower_bound
: GetDensFromFock
, SCF::Options
- GC2
: Dft::GridParams
- geAccumulateWith()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- gemm()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- gemm_upper_tr_only()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- gemv()
: mat::Vector< Treal, Telement >
, mat::Vector< Treal >
- gen_matlab_file_cond_num()
: PurificationGeneral< MatrixType >
- gen_matlab_file_eigs()
: PurificationGeneral< MatrixType >
- gen_matlab_file_nnz()
: PurificationGeneral< MatrixType >
- gen_matlab_file_norm_diff()
: PurificationGeneral< MatrixType >
- gen_matlab_file_threshold()
: PurificationGeneral< MatrixType >
- gen_matlab_file_time()
: PurificationGeneral< MatrixType >
- gen_python_file_nnz()
: PurificationGeneral< MatrixType >
- generate()
: RadialScheme
, RadialSchemeGC2
, RadialSchemeLMG
, RadialSchemeTurbo
- generateSparsePatternOnly
: compute_grid_thread_func_struct
- gershgorin()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
, mat::MatrixGeneral< Treal, Tmatrix >
, mat::MatrixSymmetric< Treal, Tmatrix >
- get()
: Ordering_col_wise
, Ordering_row_wise
- get_2e_part_and_energy()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- get_all_values()
: mat::MatrixGeneral< Treal, Tmatrix >
, mat::MatrixSymmetric< Treal, Tmatrix >
, mat::MatrixTriangular< Treal, Tmatrix >
- get_basis_funcs()
: BasisInfoStruct
- get_current_cpu_times()
: Util::TimeMeter
- get_dens_from_fock()
: GetDensFromFock
- get_dens_from_fock_sparse()
: GetDensFromFock
- get_density_matrix()
: SCF_restricted
- get_diagonal()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- get_eigenvalue_estimates()
: PurificationGeneral< MatrixType >
- get_eigenvalue_of_F_from_eigv_of_Xi()
: PurificationGeneral< MatrixType >
- get_eigs_F_ort_prev()
: GetDensFromFock
- get_eigs_Fprev()
: GetDensFromFock
- get_eigvalueErrorLimit()
: GetDensFromFock
- get_elapsed_wall_seconds()
: Util::TimeMeter
- get_energy()
: SCF_general
- get_epsilon()
: PurificationGeneral< MatrixType >
- get_error_measure()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- get_est_number_of_puri_iterations()
: PurificationGeneral< MatrixType >
- get_exact_number_of_puri_iterations()
: PurificationGeneral< MatrixType >
- get_expected_values_pos_operator()
: SCF_restricted
- get_FDSminusSDF()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- get_Fock_matrices()
: SCF_unrestricted
- get_Fock_matrix()
: SCF_restricted
- get_frob_norm_est()
: PurificationGeneral< MatrixType >
- get_H_core_matrix()
: SCF_general
- get_hermite_conversion_matrix_left()
: hermite_conversion_info_struct
, IntegralInfo
- get_hermite_conversion_matrix_right()
: hermite_conversion_info_struct
, IntegralInfo
- get_hermite_conversion_matrix_right_sparse()
: hermite_conversion_info_struct
, IntegralInfo
- get_int_eig_iter_method()
: PurificationGeneral< MatrixType >
- get_int_eig_method()
: PurificationGeneral< MatrixType >
- get_interval_with_lambda()
: PurificationGeneral< MatrixType >
- get_invCholFactor_matrix()
: SCF_general
- get_items_near_point()
: BoxSystem
- get_items_near_point_recursive()
: BoxSystem
- get_iterations_for_lumo_and_homo()
: PurificationGeneral< MatrixType >
- get_ith_eigenpair()
: mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- get_l_m_list_ptr()
: MultipolePrepManager
- get_list_of_available_exponents()
: ExponentList
- get_lm_factor()
: MultipolePrepManager
- get_max_abs_mm_contrib()
: MMLimitTable
- get_max_double()
: PurificationGeneral< MatrixType >
- get_maxiter()
: mat::AcceptableMaxIter
- get_min_double()
: PurificationGeneral< MatrixType >
- get_minimum_multipole_degree_needed()
: MMLimitTable
- get_ncols()
: mat::MatrixBase< Treal, Tmatrix >
- get_new_density_matrix()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- get_nnz_X()
: PurificationGeneral< MatrixType >
- get_nnz_Xsq()
: PurificationGeneral< MatrixType >
- get_no_of_electrons()
: SCF_unrestricted
- get_non_ort_err_mat_normalized_in_ort_basis()
: SCF_restricted
- get_nrows()
: mat::ATAMatrix< Tmatrix, Treal >
, mat::CongrTransErrorMatrix< Tmatrix, Tmatrix2, Treal >
, mat::DiffMatrix< Tmatrix, Treal >
, mat::MatrixBase< Treal, Tmatrix >
, mat::TripleMatrix< Tmatrix, Tmatrix2, Treal >
- get_num_iter()
: mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- get_output_homo_and_lumo_eigenvectors()
: GetDensFromFock
- get_overlap_matrix()
: SCF_general
- get_poly()
: Purification_sp2< MatrixType >
, Purification_sp2acc< MatrixType >
- get_poly_seq()
: PuriInfo
- get_puri_compute_eigv_in_each_iteration()
: GetDensFromFock
- get_puri_eig_acc_factor_for_guess()
: GetDensFromFock
- get_puri_stats()
: GetDensFromFock
- get_purification_create_m_files()
: GetDensFromFock
- get_purification_ignore_failure()
: GetDensFromFock
- get_result_entropy_term()
: GetDensFromFock
- get_run_shift_and_square_method_on_F()
: GetDensFromFock
- get_S2()
: SCF_unrestricted
- get_save_permuted_F_matrix_in_bin()
: GetDensFromFock
- get_size()
: BasisInfoStruct
, basisset_info
, BoysFunctionManager
, hermite_conversion_info_struct
, IntegralInfo
, MMLimitTable
, monomial_info_struct
, MultipolePrepManager
, SetOfDistrsForV
- get_SizesAndBlocks()
: GetDensFromFock
- get_spectrum_bounds()
: PurificationGeneral< MatrixType >
, PuriInfo
- get_start_time_wall_seconds()
: Util::TimeMeter
- get_starting_guess_density()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- get_stats_prefix()
: GetDensFromFock
- get_store_all_eigenvalues_to_file()
: GetDensFromFock
- get_subspaceErrorLimit()
: GetDensFromFock
- get_try_eigv_on_next_iteration_if_fail()
: GetDensFromFock
- get_use_acceleration()
: GetDensFromFock
- get_use_diag_on_error()
: GetDensFromFock
- get_use_diag_on_error_guess()
: GetDensFromFock
- get_use_diagonalization()
: GetDensFromFock
- get_use_new_stopping_criterion()
: GetDensFromFock
- get_use_prev_vector_as_initial_guess()
: GetDensFromFock
- get_use_purification()
: GetDensFromFock
- get_use_rand_perturbation_for_alleigsint()
: GetDensFromFock
- get_values()
: mat::MatrixGeneral< Treal, Tmatrix >
, mat::MatrixSymmetric< Treal, Tmatrix >
, mat::MatrixTriangular< Treal, Tmatrix >
- get_vec_frob_norms()
: PuriInfo
- get_vec_mixed_norms()
: PuriInfo
- get_vec_traces()
: PuriInfo
- get_wall_seconds()
: mat::Time
, Util::TimeMeter
- get_x_from_distance()
: MMLimitTable
- getAccumulatedTime()
: mat::SingletonForTimings
- getAllValues()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- getAtom()
: ErgoMolInfo
, GridGenMolInfo
, Molecule
, MyMolInfo
- getAtomicGrid()
: Stream
- getAtomListPtr()
: Molecule
- getAvMinusFreqSv()
: LR::LRSolver
- getBlocks()
: ErgoMolInfo
, GridGenMolInfo
, MyMolInfo
- getBlocks1()
: ErgoMolInfo
- getBlockSizeVector()
: mat::SizesAndBlocks
- getCharge()
: RadialGrid
- getCols()
: mat::ATAMatrix< Tmatrix, Treal >
, mat::CongrTransErrorMatrix< Tmatrix, Tmatrix2, Treal >
, mat::DiffMatrix< Tmatrix, Treal >
, mat::MatrixBase< Treal, Tmatrix >
, mat::MatrixHierarchicBase< Treal, Telement >
, mat::TripleMatrix< Tmatrix, Tmatrix2, Treal >
- getColumnSize()
: SparsePattern
- GetCombinedFockMatrices()
: DIISManagerUnrestricted
- GetCombinedFockMatrix()
: DIISManagerRestricted
- getConstRefForCopying()
: mat::ValidPtr< Tobj >
- GetDensFromFock()
: GetDensFromFock
- getDiskMode()
: LR::VarVectorCollection
- getDistanceTo()
: Box
- getEigsByIndex()
: mat::arn::MatrixTridiagSymmetric< Treal >
- getEigsByInterval()
: mat::arn::MatrixTridiagSymmetric< Treal >
- getEigVector()
: mat::arn::Lanczos< Treal, Tmatrix, Tvector >
, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- GetEuclideanNormOfMatrix()
: SCF_general
- getExps()
: ErgoMolInfo
, GridGenMolInfo
, MyMolInfo
- getExtremeInternuclearDistancesQuadratic()
: Molecule
- getFactor()
: BoxPartitioner
- getFreq()
: LR::EigenSolver
- getFrobSqElementLevel()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- getFrobSqLowestLevel()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- getFrobSqNorms()
: mat::EuclTruncationBase< Tmatrix, Treal >
, mat::EuclTruncationGeneral< Tmatrix, Treal >
, mat::EuclTruncationSymm< Tmatrix, Treal >
, mat::EuclTruncationSymmElementLevel< Tmatrix, Treal >
- getFrobTruncBounds()
: mat::EuclTruncationBase< Tmatrix, Treal >
, mat::EuclTruncationCongrTransMeasure< Tmatrix, TmatrixB, Treal >
, mat::EuclTruncationGeneral< Tmatrix, Treal >
, mat::EuclTruncationSymm< Tmatrix, Treal >
, mat::EuclTruncationSymmWithZ< Tmatrix, TmatrixZ, Treal >
- getInitialGuess()
: LR::EigenSolver
, LR::LRSolver
, LR::SetOfEqSolver
- getInteractionMatrix()
: MMInteractor
- getInvDistanceBetweenAtoms()
: BoxPartitioner
- getLargestMagnitudeEig()
: mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
- getLargestMagnitudeEigPair()
: mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
- getMatrix()
: mat::MatrixBase< Treal, Tmatrix >
- getMatrixParallelLevel()
: mat::Params
- getMaxDim()
: Box
- getMaxShells()
: ActiveBfShells
- getMemUsage()
: mat::MemUsage
- GetMMLimitTable()
: IntegralInfo
- GetMultipolePrep()
: IntegralInfo
- getNBlocks()
: mat::SizesAndBlocks
- getNetCharge()
: Molecule
- getNoOfAtoms()
: Molecule
- getNoOfBasisFuncsForAtomType()
: BasisInfoStruct
- GetNoOfIters()
: DIISManager
- getNoOfOccupiedSlots()
: mat::Allocator< Treal >
- getNoOfShells()
: ActiveBfShells
- getNProcs()
: mat::Params
- getNScalars()
: mat::SizesAndBlocks
- getNTotalScalars()
: mat::SizesAndBlocks
- getNuclearElectricFieldEnergy()
: Molecule
- getNuclearRepulsionEnergyGradientContribQuadratic()
: Molecule
- getNuclearRepulsionEnergyQuadratic()
: Molecule
- getNumberFromBuffer()
: mat::MemUsage
- getNumberOfElectrons()
: Molecule
- getOffset()
: mat::SizesAndBlocks
- getOper()
: ErgoOperator
, LR::OneElOperator
- getOverlappingWith()
: ShellTree
- getPermutedAndSymmetrized()
: mat::MatrixSymmetric< Treal, Tmatrix >
- getPermutedIndexes()
: mat::MatrixBase< Treal, Tmatrix >
- getPointCount()
: AtomicGrid
, RadialGrid
, Stream
- getPolarisability()
: LR::SetOfEqSolver
- getPreconditionerShift()
: LR::EigenSolver
, LR::LRSolver
, LR::SetOfEqSolver
- getRadialGrid()
: AtomicGrid
- getRadius()
: RadialGrid
- getResidual()
: LR::EigenSolver
, LR::LRSolver
, LR::SetOfEqSolver
- getRows()
: mat::MatrixBase< Treal, Tmatrix >
, mat::MatrixHierarchicBase< Treal, Telement >
- GetScanResult()
: MatAccInvestigator< Treal, Tworker >
- getShellFactor()
: SquareFuncIntegrator
- getSimplePrimitivesAll()
: BasisInfoStruct
- getSize()
: distr_list_description_struct
, distr_org_mm_struct
, distr_org_struct
- getSizesAndBlocksForFrobNormMat()
: mat::MatrixSymmetric< Treal, Tmatrix >
- getSizesAndBlocksForLowerLevel()
: mat::SizesAndBlocks
- getStatistics()
: mat::AllocatorManager< Treal >
- getStatsCount()
: mat::FileWritable
- getStatsCountCopyAndAssign()
: mat::FileWritable
- getStatsCountRead()
: mat::FileWritable
- getStatsCountWrite()
: mat::FileWritable
- getStatsFileSizes()
: mat::FileWritable
- getStatsTime()
: mat::FileWritable
- getStatsTimeCopyAndAssign()
: mat::FileWritable
- getStatsTimeRead()
: mat::FileWritable
- getStatsTimeWrite()
: mat::FileWritable
- getTransitionMoment2()
: LR::EigenSolver
- getTranslationMatrix()
: MMTranslator
- getValues()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- getVector()
: mat::VectorGeneral< Treal, Tvector >
- getXC()
: XCEvaluatorRestricted
, XCEvaluatorUnrestricted
- ggmi
: ActiveBfShells
, RadialSchemeLMG
- GhostBasis
: Ergo
- ghostMolecule
: Ergo
- global_debug_id
: batch_struct
- good_iterations_homo
: PurificationGeneral< MatrixType >
- good_iterations_lumo
: PurificationGeneral< MatrixType >
- grad
: DftIntegratorBl_
- grada
: FunDensProp_
- gradab
: FunDensProp_
- gradb
: FunDensProp_
- grdc
: RadialSchemeLMG
- gridFile
: compute_grid_thread_func_struct
- gridGenerationParams
: compute_grid_for_box_params_struct
, compute_grid_thread_func_struct
- GridGenerationParamsStruct()
: GridGenerationParamsStruct
- GridGenMolInfo()
: GridGenMolInfo
- GridParams()
: Dft::GridParams
- gridParams
: SCF_general
, Vxc_worker
- gridSize
: RadialScheme
- GridType
: Dft::GridParams
- gridType
: Dft::GridParams
- groupID
: DistributionSpecStructLabeled
- groupList
: distr_org_struct
, MatVecMul
, SetOfDistrsForV
- groupStartIndex
: cluster_struct
- gss
: LinData
, uxc_data
, xc_data
, XCEvaluator
- gsSettings
: ErgoGridStream
- guessDmatFileName
: SCF_general