- c -
- calculate_energy()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- charge()
: AtomicGrid
- 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 >
- checkCommutators()
: per::Perturbation< Treal, Tmatrix, Tvector >
- checkIdempotencies()
: per::Perturbation< Treal, Tmatrix, Tvector >
- checkMaxSubspaceError()
: per::Perturbation< Treal, Tmatrix, Tvector >
- 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
- combine_old_fock_matrices()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- compare()
: pqrs_struct
- CompareClass()
: CompareClass< RandomAccessIterator >
- CompileTimeChecker()
: CompileTimeChecker< bool >
- 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_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_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 >
- 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
- CongrTransErrorMatrix()
: mat::CongrTransErrorMatrix< Tmatrix, Tmatrix2, Treal >
- contains()
: Box
- 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 >
- converged_ith()
: mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- copy()
: ComplexMatrix
- copyFromFile()
: mat::FileWritable
- copyToFile()
: mat::FileWritable
- copyTridiag()
: mat::arn::Lanczos< Treal, Tmatrix, Tvector >
, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- cover()
: mat::Interval< Treal >
- create_box_system()
: BoxSystem
- create_checkpoint()
: GetDensFromFock
- 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_mtx_files_D()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- create_mtx_files_F()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- createOffsets()
: SparseMatrix