- c -
- calculate_energy()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- charge()
: AtomicGrid
- check_params()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- checkCommutators()
: per::Perturbation< Treal, Tmatrix, Tvector >
- checkIdempotencies()
: per::Perturbation< Treal, Tmatrix, Tvector >
- checkIntervals()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
, mat::PuriStepInfoDebug< Treal, TdebugPolicy >
, mat::PuriStepInfoDebug< Treal, DebugLevelHigh >
- checkMaxSubspaceError()
: per::Perturbation< Treal, Tmatrix, Tvector >
- clear()
: mat::Matrix< Treal >
, mat::MatrixBase< Treal, Tmatrix >
, mat::arn::MatrixTridiagSymmetric< Treal >
, mat::Vector< Treal, Telement >
, mat::Vector< Treal >
, mat::VectorGeneral< Treal, Tvector >
, mat::FileWritable
, mat::Matrix< Treal, Telement >
- clear_diis_list()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- clear_error_matrices()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- ClearList()
: DIISManagerRestricted
, DIISManagerUnrestricted
- combine_old_fock_matrices()
: SCF_unrestricted
, SCF_general
, SCF_restricted
- compare()
: pqrs_struct
- CompareClass()
: CompareClass< RandomAccessIterator >
- compute_dipole_moment()
: 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
- computeEigAccLoss()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- computeEigenPairTri()
: mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
- computeEigVec()
: mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
- computeExactE2Diag()
: LR::LRSolver
- computeExactValues()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
, mat::PuriStepInfoDebug< Treal, TdebugPolicy >
, mat::PuriStepInfoDebug< Treal, DebugLevelHigh >
- ComputeGridResultValuesStruct()
: ComputeGridResultValuesStruct
- computeIntegralOfSquareOfBasisFunc()
: SquareFuncIntegrator
- ComputeMatrix()
: Jworker
, Kworker
, Vxc_worker
, Jworkertest
- computeMoments()
: LR::EigenSolver
- computen0n1()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
- CongrTransErrorMatrix()
: mat::CongrTransErrorMatrix< Tmatrix, Tmatrix2, Treal >
- contains()
: Box
- converged()
: mat::PuriStepInfo< Treal, Tvector, TdebugPolicy >
, mat::arn::Lanczos< Treal, Tmatrix, Tvector >
, mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
, mat::PuriInfo< Treal, Tvector, TdebugPolicy >
, mat::arn::LanczosLargestMagnitudeEigIfSmall< Treal, Tmatrix, Tvector >
- copy()
: ComplexMatrix
- copyTridiag()
: mat::arn::Lanczos< Treal, Tmatrix, Tvector >
- correct_occupation_was_forced()
: mat::PuriInfo< Treal, Tvector, TdebugPolicy >
- cover()
: mat::Interval< Treal >
- create_box_system()
: BoxSystem
- create_gabedit_file()
: SCF_restricted
, SCF_unrestricted
, SCF_general
- create_homo_eigvec_file()
: SCF_general
, SCF_unrestricted
, SCF_restricted
- create_lumo_eigvec_file()
: SCF_unrestricted
, SCF_restricted
, SCF_general
- create_mtx_files_D()
: SCF_unrestricted
, SCF_restricted
, SCF_general
- create_mtx_files_F()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- createOffsets()
: SparseMatrix