Here is a list of all functions with links to the classes they belong to:
- c -
- calculate_energy() : SCF_general, SCF_restricted, SCF_unrestricted
- charge() : AtomicGrid
- check_eigenvectors_at_the_end() : PurificationGeneral< MatrixType >
- check_homo_lumo_eigenvalues() : 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_eigenvalues_files() : SCF_restricted, SCF_unrestricted
- 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
- 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