Here is a list of all class members with links to the classes they belong to:
- c -
- c
: abcd_struct
- C
: mat::XYZ< TX, TY, TZ >
, mat::XYZpUV< TX, TY, TZ, TU, TV >
, vwn_params
- calculate_energy()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- calculation_identifier
: SCF::Options
- CAM_params
: K_joblist_thread_struct
, Kworker
, SCF_general
- capacity
: mat::arn::Lanczos< Treal, Tmatrix, Tvector >
, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
, mat::arn::MatrixTridiagSymmetric< Treal >
- caseList
: IntegratorWithMemory
- center
: AtomicGrid
, Ball
- centerCoords
: BasisFuncStruct
, box_item_struct
, box_struct_basic
, distr_group_struct
, DistributionSpecStruct
, multipole_struct_large
, multipole_struct_small
, ShellSpecStruct
- centerOfChargeCoords
: atom_box_struct
- charge
: Atom
, AtomicGrid
, RadialGrid
- chargeSum
: distr_org_mm_struct::Data
- check_eigenvectors_at_the_end()
: PurificationGeneral< MatrixType >
- check_new_stopping_criterion()
: PurificationGeneral< MatrixType >
- check_params()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- check_standard_stopping_criterion()
: PurificationGeneral< MatrixType >
- check_stopping_criterion_iter
: PurificationGeneral< MatrixType >
- checkCommutators()
: per::Perturbation< Treal, Tmatrix, Tvector >
- checkIdempotencies()
: per::Perturbation< Treal, Tmatrix, Tvector >
- checkMaxSubspaceError()
: per::Perturbation< Treal, Tmatrix, Tvector >
- checkpoint_IDstr
: SCF::Options
- child1
: rhoTreeNode_
- child2
: rhoTreeNode_
- cht_blocksize
: SCF::Options
- cht_leavesSizeMax
: SCF::Options
- clean_eigs_intervals()
: GetDensFromFock
- clean_puri_stats()
: GetDensFromFock
- clear()
: basisset_info
, mat::arn::MatrixTridiagSymmetric< Treal >
, mat::FileWritable
, mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
, mat::MatrixBase< Treal, Tmatrix >
, mat::Vector< Treal, Telement >
, mat::Vector< Treal >
, mat::VectorGeneral< Treal, Tvector >
, Molecule
, PurificationGeneral< MatrixType >
- clear_diis_list()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- clear_error_matrices()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- clear_lists()
: hermite_conversion_info_struct
- clear_structure()
: mat::VectorGeneral< Treal, Tvector >
- ClearList()
: DIISManagerRestricted
, DIISManagerUnrestricted
- clusterList
: distr_org_struct
- clusterStartIndex
: batch_struct
- cmo
: LR::LRSolver
- cnt
: SparseMatrix
- coeff
: basis_func_term_struct
, DistributionSpecStruct
, hermite_conversion_contrib_struct
, hermite_conversion_element_struct
, minimal_distr_struct
, poly_12_term_struct
, poly_1d_term_struct_symb
, poly_3d_term_struct_symb
, symb_matrix_element
- coeffList
: BasisFuncStruct
, basisset_shell_struct
, ShellSpecStruct
- coeffs
: SO_struct
- col
: csr_index_pair_struct
, mat::MatrixHierarchicBase< Treal, Telement >
, ResultMatContrib::RowColVal
- colind
: matrix_description_struct
- cols
: mat::MatrixHierarchicBase< Treal, Telement >
, 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 >
- cols_kernel
: 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 >
- columnIndexList
: csr_matrix_struct
- columns
: SparseMatrix
- combine_old_fock_matrices()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- commutation_error
: IterationInfo
- compare()
: pqrs_struct
- compare_to_refined
: Dft::HiCuGridParams
- CompareClass()
: CompareClass< RandomAccessIterator >
- compareToRefined
: GridGenerationParamsStruct
- CompileTimeChecker()
: CompileTimeChecker< bool >
- compute_core_density
: SCF::Options
- compute_derivative()
: Purification_sp2< MatrixType >
, Purification_sp2acc< MatrixType >
, PurificationGeneral< MatrixType >
- compute_dipole_moment()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- compute_eigenvector()
: PurificationGeneral< MatrixType >
- compute_eigenvectors()
: GetDensFromFock
- compute_eigenvectors_extra()
: GetDensFromFock
- compute_eigenvectors_in_each_iteration
: PurificationGeneral< MatrixType >
- compute_eigenvectors_in_this_SCF_cycle
: PurificationGeneral< MatrixType >
, PuriInfo
- compute_eigenvectors_without_diagonalization()
: PurificationGeneral< MatrixType >
- compute_eigenvectors_without_diagonalization_last_iter_proj()
: PurificationGeneral< MatrixType >
- compute_eigenvectors_without_diagonalization_on_F()
: PurificationGeneral< MatrixType >
- compute_gradient_fixeddens
: SCF::Options
, SCF_general
, SCF_restricted
, SCF_unrestricted
- compute_grid_for_box_params_struct()
: compute_grid_for_box_params_struct
- compute_grid_thread_func_struct()
: compute_grid_thread_func_struct
- compute_spectrum_bounds()
: PurificationGeneral< MatrixType >
- compute_X()
: PurificationGeneral< MatrixType >
- computed_spectrum_bounds
: PurificationGeneral< MatrixType >
- computeEigenPairTri()
: mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- computeEigVec()
: mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
- computeExactE2Diag()
: LR::LRSolver
- ComputeGridResultValuesStruct()
: ComputeGridResultValuesStruct
- computeIntegralOfSquareOfBasisFunc()
: SquareFuncIntegrator
- ComputeMatrix()
: Jworker
, Jworkertest
, Kworker
, Vxc_worker
- computeMoments()
: LR::EigenSolver
- computeRangeSeparatedExchange
: JK::ExchWeights
- conditionVar
: ergo_barrier
- CongrTransErrorMatrix()
: mat::CongrTransErrorMatrix< Tmatrix, Tmatrix2, Treal >
- const
: mat::MatrixHierarchicBase< Treal, Telement >
- constant_C
: PurificationGeneral< MatrixType >
- constantC
: IterationInfo
- contains()
: Box
- contrCount
: basisset_shell_struct
- converged()
: mat::arn::Lanczos< Treal, Tmatrix, Tvector >
, mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
, mat::arn::LanczosLargestMagnitudeEigIfSmall< Treal, Tmatrix, Tvector >
, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
, PuriInfo
- converged_ith()
: mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- convergence_threshold
: CI::Options
, SCF::Options
- convThreshold
: LR::LRSolver
- coor
: BoxPartitioner
, DftIntegratorBl_
- coords
: Atom
- copy()
: ComplexMatrix
- copyFromFile()
: mat::FileWritable
- copyToFile()
: mat::FileWritable
- copyTridiag()
: mat::arn::Lanczos< Treal, Tmatrix, Tvector >
, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- count
: basis_set_range_struct
, BasissetNameRange
, group_struct
, SlaterDet_struct
- countCopyAndAssign
: mat::FileWritable::Stats
- counter_all
: mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- counter_orth
: mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- counterArrForPlot
: compute_grid_thread_func_struct
- counters_left
: hermite_conversion_info_struct
- counters_left_simple
: hermite_conversion_info_struct
- counters_right
: hermite_conversion_info_struct
- counters_right_simple
: hermite_conversion_info_struct
- countRead
: mat::FileWritable::Stats
- countWrite
: mat::FileWritable::Stats
- cover()
: mat::Interval< Treal >
- create_2el_integral_m_file
: SCF::Options
- create_basis_func_coord_file
: SCF::Options
- create_box_system()
: BoxSystem
- create_checkpoint()
: GetDensFromFock
- create_checkpoints
: SCF::Options
- create_eigenvectors_files()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- create_eigvec_file()
: SCF_restricted
, SCF_unrestricted
- create_gabedit_file()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- create_gabedit_file_2()
: SCF_restricted
, SCF_unrestricted
- create_homo_eigvec_file()
: SCF_restricted
- create_lumo_eigvec_file()
: SCF_restricted
- create_m_files
: GetDensFromFock
- create_mtx_file_H_core
: SCF::Options
- create_mtx_file_S
: SCF::Options
- create_mtx_files_D
: SCF::Options
, SCF_general
, SCF_restricted
, SCF_unrestricted
- create_mtx_files_dipole
: SCF::Options
- create_mtx_files_F
: SCF::Options
, SCF_general
, SCF_restricted
, SCF_unrestricted
- create_mtx_files_S_and_quit
: SCF::Options
- createOffsets()
: SparseMatrix
- cubicBoxes
: Dft::GridParams
- curr_cycle_stats
: SCF_general
- curr_point
: DftIntegratorBl_
- curr_subspace_diff
: SCF_general
- curr_weight
: DftIntegratorBl_
- currContribCount
: ResultMatContrib
- currCount
: ergo_barrier
- current
: SparsePattern::Column::Iterator
- currentAge
: LR::VarVectorCollection
- currJobNumber
: compute_grid_thread_func_struct
- currVecIndex
: ResultMatContrib
- currVecReservedSize
: ResultMatContrib
- cycle
: ergo_barrier