Here is a list of all functions with links to the classes they belong to:
- g -
- 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_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 >
- generate() : RadialScheme, RadialSchemeGC2, RadialSchemeLMG, RadialSchemeTurbo
- 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_computed_eigenpairs() : GetDensFromFock
- 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_go_back_X_iter_proj_method() : 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_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_jump_over_X_iter_proj_method() : PurificationGeneral< MatrixType >
- 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_number_of_occ_eigenvectors_to_compute() : PurificationGeneral< MatrixType >
- get_number_of_unocc_eigenvectors_to_compute() : PurificationGeneral< MatrixType >
- 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_total_eucl_diff_time() : PuriInfo
- get_total_frob_diff_time() : PuriInfo
- get_total_inf_diff_time() : PuriInfo
- get_total_mixed_diff_time() : PuriInfo
- get_total_nnz_time() : PuriInfo
- get_total_purify_time() : PuriInfo
- get_total_stopping_criterion_time() : PuriInfo
- get_total_trace_diff_time() : PuriInfo
- get_total_Xsquare_time() : PuriInfo
- get_total_Xtrunc_time() : PuriInfo
- 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_infty_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
- GridGenerationParamsStruct() : GridGenerationParamsStruct
- GridGenMolInfo() : GridGenMolInfo
- GridParams() : Dft::GridParams