| additional_iterations | PurificationGeneral< MatrixType > | protected |
| apply_inverse_poly_vector(const int it, VectorTypeReal &bounds_from_it)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
| apply_poly(const int it, real x)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
| check_eigenvectors_at_the_end() | PurificationGeneral< MatrixType > | protectedvirtual |
| check_homo_lumo_eigenvalues(real &eigVal, VectorType &eigVec, bool &is_homo, bool &is_lumo, const int iter) | PurificationGeneral< MatrixType > | protected |
| check_new_stopping_criterion(const int it, const real XmX2_norm_it, const real XmX2_norm_itm2, const real XmX2_trace, int &stop, real &estim_order) | PurificationGeneral< MatrixType > | protectedvirtual |
| check_standard_stopping_criterion(const real XmX2_norm, int &stop) | PurificationGeneral< MatrixType > | protectedvirtual |
| check_stopping_criterion_iter | PurificationGeneral< MatrixType > | protected |
| clear() | PurificationGeneral< MatrixType > | inlinevirtual |
| compute_derivative(const int it, real x, real &DDf)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
| compute_eigenvector(MatrixType const &M, std::vector< VectorType > &eigVec, std::vector< real > &eigVal, int it, bool is_homo) | PurificationGeneral< MatrixType > | protected |
| compute_eigenvectors_in_each_iteration | PurificationGeneral< MatrixType > | protected |
| compute_eigenvectors_in_this_SCF_cycle | PurificationGeneral< MatrixType > | protected |
| compute_eigenvectors_without_diagonalization(int it, IterationInfo &iter_info) | PurificationGeneral< MatrixType > | protected |
| compute_eigenvectors_without_diagonalization_last_iter_proj() | PurificationGeneral< MatrixType > | protected |
| compute_eigenvectors_without_diagonalization_on_F(const MatrixType &F, int eigensolver_maxiter_for_F) | PurificationGeneral< MatrixType > | |
| compute_spectrum_bounds() | PurificationGeneral< MatrixType > | protectedvirtual |
| compute_X() | PurificationGeneral< MatrixType > | protectedvirtual |
| computed_spectrum_bounds | PurificationGeneral< MatrixType > | protected |
| constant_C | PurificationGeneral< MatrixType > | protected |
| determine_iteration_for_eigenvectors() | PurificationGeneral< MatrixType > | protectedvirtual |
| discard_homo_eigenvector() | PurificationGeneral< MatrixType > | protectedvirtual |
| discard_lumo_eigenvector() | PurificationGeneral< MatrixType > | protectedvirtual |
| EIG_ABS_GAP_HOMO_VEC | PurificationGeneral< MatrixType > | protected |
| EIG_ABS_GAP_LUMO_VEC | PurificationGeneral< MatrixType > | protected |
| EIG_REL_GAP_HOMO_VEC | PurificationGeneral< MatrixType > | protected |
| EIG_REL_GAP_LUMO_VEC | PurificationGeneral< MatrixType > | protected |
| eigensolver_accuracy | PurificationGeneral< MatrixType > | protected |
| eigensolver_maxiter | PurificationGeneral< MatrixType > | protected |
| eigenvalue_bounds_estimation() | PurificationGeneral< MatrixType > | protectedvirtual |
| eigenvectors_iterative_method | PurificationGeneral< MatrixType > | protected |
| eigenvectors_iterative_method_str | PurificationGeneral< MatrixType > | protected |
| eigenvectors_method | PurificationGeneral< MatrixType > | protected |
| eigenvectors_method_str | PurificationGeneral< MatrixType > | protected |
| eigValHOMO | PurificationGeneral< MatrixType > | protected |
| eigValLUMO | PurificationGeneral< MatrixType > | protected |
| eigValOCC | PurificationGeneral< MatrixType > | protected |
| eigValUNOCC | PurificationGeneral< MatrixType > | protected |
| eigVecHOMORef | PurificationGeneral< MatrixType > | protected |
| eigVecLUMORef | PurificationGeneral< MatrixType > | protected |
| eigVecOCC | PurificationGeneral< MatrixType > | protected |
| eigVecUNOCC | PurificationGeneral< MatrixType > | protected |
| error_eig | PurificationGeneral< MatrixType > | protected |
| error_per_it | PurificationGeneral< MatrixType > | protected |
| error_sub | PurificationGeneral< MatrixType > | protected |
| estimate_homo_lumo(const VectorTypeReal &XmX2_norm_mixed, const VectorTypeReal &XmX2_norm_frob, const VectorTypeReal &XmX2_trace) | PurificationGeneral< MatrixType > | protected |
| estimate_number_of_iterations(int &estim_num_iter)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
| extract_computed_eigenpairs(std::vector< VectorType > &eigVecUNOCCref, std::vector< VectorType > &eigVecOCCref, std::vector< real > &eigValUNOCCref, std::vector< real > &eigValOCCref) | PurificationGeneral< MatrixType > | inline |
| F | PurificationGeneral< MatrixType > | protected |
| find_shifts_every_iter() | PurificationGeneral< MatrixType > | protected |
| gammaStopEstim | PurificationGeneral< MatrixType > | protected |
| gen_matlab_file_eigs(const char *filename) const | PurificationGeneral< MatrixType > | |
| gen_matlab_file_nnz(const char *filename) const | PurificationGeneral< MatrixType > | |
| gen_matlab_file_norm_diff(const char *filename) const | PurificationGeneral< MatrixType > | |
| gen_matlab_file_threshold(const char *filename) const | PurificationGeneral< MatrixType > | |
| gen_matlab_file_time(const char *filename) const | PurificationGeneral< MatrixType > | |
| get_eigenvalue_estimates(const VectorTypeReal &XmX2_norm_mixed, const VectorTypeReal &XmX2_norm_frob, const VectorTypeReal &XmX2_trace) | PurificationGeneral< MatrixType > | protected |
| get_eigenvalue_of_F_from_eigv_of_Xi(real &eigVal, const VectorType &eigVec) | PurificationGeneral< MatrixType > | protected |
| get_epsilon() | PurificationGeneral< MatrixType > | inlinestatic |
| get_est_number_of_puri_iterations() | PurificationGeneral< MatrixType > | |
| get_exact_number_of_puri_iterations() | PurificationGeneral< MatrixType > | |
| get_go_back_X_iter_proj_method() const | PurificationGeneral< MatrixType > | inline |
| get_int_eig_iter_method(string eigenvectors_iterative_method) | PurificationGeneral< MatrixType > | protected |
| get_int_eig_method(string eigenvectors_method) | PurificationGeneral< MatrixType > | protected |
| get_iterations_for_lumo_and_homo(int &chosen_iter_lumo, int &chosen_iter_homo) | PurificationGeneral< MatrixType > | protectedvirtual |
| get_jump_over_X_iter_proj_method() const | PurificationGeneral< MatrixType > | inline |
| get_max_double() | PurificationGeneral< MatrixType > | inlinestatic |
| get_min_double() | PurificationGeneral< MatrixType > | inlinestatic |
| get_nnz_X(size_t &nnzX) | PurificationGeneral< MatrixType > | inlineprotected |
| get_nnz_X() | PurificationGeneral< MatrixType > | inlineprotected |
| get_nnz_Xsq(size_t &nnzXsq) | PurificationGeneral< MatrixType > | inlineprotected |
| get_nnz_Xsq() | PurificationGeneral< MatrixType > | inlineprotected |
| get_number_of_occ_eigenvectors_to_compute() const | PurificationGeneral< MatrixType > | inline |
| get_number_of_unocc_eigenvectors_to_compute() const | PurificationGeneral< MatrixType > | inline |
| get_spectrum_bounds(real &eigmin, real &eigmax) | PurificationGeneral< MatrixType > | |
| go_back_X_iter_proj_method | PurificationGeneral< MatrixType > | protected |
| good_iterations_homo | PurificationGeneral< MatrixType > | protected |
| good_iterations_lumo | PurificationGeneral< MatrixType > | protected |
| homo_bounds | PurificationGeneral< MatrixType > | protected |
| homo_bounds_F | PurificationGeneral< MatrixType > | protected |
| homo_bounds_F_new | PurificationGeneral< MatrixType > | protected |
| homo_bounds_X0 | PurificationGeneral< MatrixType > | protected |
| info | PurificationGeneral< MatrixType > | |
| initialize(const MatrixType &F_, const IntervalType &lumo_bounds_, const IntervalType &homo_bounds_, int maxit_, real error_sub_, real error_eig_, bool use_new_stopping_criterion_, NormType norm_truncation, NormType norm_stop_crit, int nocc_) | PurificationGeneral< MatrixType > | virtual |
| initialized_flag | PurificationGeneral< MatrixType > | protected |
| IntervalType typedef | PurificationGeneral< MatrixType > | |
| is_initialized() const | PurificationGeneral< MatrixType > | inlineprotectedvirtual |
| ITER_ERROR_VEC | PurificationGeneral< MatrixType > | protected |
| iter_for_homo | PurificationGeneral< MatrixType > | protected |
| iter_for_lumo | PurificationGeneral< MatrixType > | protected |
| jump_over_X_iter_proj_method | PurificationGeneral< MatrixType > | protected |
| lumo_bounds | PurificationGeneral< MatrixType > | protected |
| lumo_bounds_F | PurificationGeneral< MatrixType > | protected |
| lumo_bounds_F_new | PurificationGeneral< MatrixType > | protected |
| lumo_bounds_X0 | PurificationGeneral< MatrixType > | protected |
| map_bounds_to_0_1() | PurificationGeneral< MatrixType > | protected |
| MatrixTypeWrapper typedef | PurificationGeneral< MatrixType > | |
| maxit | PurificationGeneral< MatrixType > | protected |
| nocc | PurificationGeneral< MatrixType > | protected |
| normPuriStopCrit | PurificationGeneral< MatrixType > | protected |
| normPuriTrunc | PurificationGeneral< MatrixType > | protected |
| NormType typedef | PurificationGeneral< MatrixType > | |
| number_of_occ_eigenvectors | PurificationGeneral< MatrixType > | protected |
| number_of_unocc_eigenvectors | PurificationGeneral< MatrixType > | protected |
| output_norms_and_traces(IterationInfo &iter_info) const | PurificationGeneral< MatrixType > | protected |
| output_separate_total_times(PuriInfo &info) const | PurificationGeneral< MatrixType > | protected |
| output_time_WriteAndReadAll() const | PurificationGeneral< MatrixType > | protected |
| prepare_to_purification() | PurificationGeneral< MatrixType > | protectedvirtual |
| prepare_to_purification_eigenvectors() | PurificationGeneral< MatrixType > | protectedvirtual |
| projection_method_one_puri_iter(int current_iteration) | PurificationGeneral< MatrixType > | protected |
| puri_is_prepared() const | PurificationGeneral< MatrixType > | inlineprotectedvirtual |
| puri_is_prepared_flag | PurificationGeneral< MatrixType > | protected |
| purification_process() | PurificationGeneral< MatrixType > | protectedvirtual |
| PurificationGeneral() | PurificationGeneral< MatrixType > | inline |
| PurificationStart() | PurificationGeneral< MatrixType > | virtual |
| purify_bounds(const int it)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
| purify_X(const int it)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
| readFromTmpFile(MatrixType &A) const | PurificationGeneral< MatrixType > | protected |
| real typedef | PurificationGeneral< MatrixType > | |
| really_good_iterations_homo | PurificationGeneral< MatrixType > | protected |
| really_good_iterations_lumo | PurificationGeneral< MatrixType > | protected |
| return_constant_C(const int it, real &Cval)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
| save_matrix_A_now(const MatrixType &A, string str) | PurificationGeneral< MatrixType > | protected |
| save_matrix_now(string str) | PurificationGeneral< MatrixType > | protected |
| save_other_iter_info(IterationInfo &iter_info, int it)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
| save_selected_eigenvector_to_file(const VectorType &v, int num, bool is_homo, int it=-1) | PurificationGeneral< MatrixType > | protected |
| scf_step | PurificationGeneral< MatrixType > | protected |
| set_compute_eigenvectors_in_each_iteration() | PurificationGeneral< MatrixType > | inline |
| set_eigenvectors_params(string eigenvectors_method_, string eigenvectors_iterative_method_, real eigensolver_accuracy_, int eigensolver_maxiter_, int scf_step_, bool try_eigv_on_next_iteration_if_fail_) | PurificationGeneral< MatrixType > | |
| set_eigenvectors_params(string eigenvectors_method_, string eigenvectors_iterative_method_, real eigensolver_accuracy_, int eigensolver_maxiter_, int scf_step_, bool try_eigv_on_next_iteration_if_fail_, bool use_prev_vector_as_initial_guess_, const std::vector< VectorType > &eigVecOCCRef, const std::vector< VectorType > &eigVecUNOCCRef) | PurificationGeneral< MatrixType > | |
| set_eigenvectors_params_basic(string eigenvectors_method_, string eigenvectors_iterative_method_, real eigensolver_accuracy_, int eigensolver_maxiter_, int scf_step_, bool try_eigv_on_next_iteration_if_fail_, bool use_prev_vector_as_initial_guess_) | PurificationGeneral< MatrixType > | protected |
| set_go_back_X_iter_proj_method(int val) | PurificationGeneral< MatrixType > | inline |
| set_init_params()=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
| set_jump_over_X_iter_proj_method(int val) | PurificationGeneral< MatrixType > | inline |
| set_number_of_eigenvectors_to_compute(const int occ, const int unocc) | PurificationGeneral< MatrixType > | inline |
| set_spectrum_bounds(real eigmin, real eigmax) | PurificationGeneral< MatrixType > | |
| set_truncation_parameters() | PurificationGeneral< MatrixType > | protectedvirtual |
| SIGMA_HOMO_VEC | PurificationGeneral< MatrixType > | protected |
| SIGMA_LUMO_VEC | PurificationGeneral< MatrixType > | protected |
| spectrum_bounds | PurificationGeneral< MatrixType > | protected |
| stopping_criterion(IterationInfo &iter_info, int &stop, real &estim_order) | PurificationGeneral< MatrixType > | protectedvirtual |
| total_subspace_error(int it) | PurificationGeneral< MatrixType > | virtual |
| truncate_matrix(real &thresh, int it) | PurificationGeneral< MatrixType > | protectedvirtual |
| try_eigv_on_next_iteration_if_fail | PurificationGeneral< MatrixType > | protected |
| unset_compute_eigenvectors_in_each_iteration() | PurificationGeneral< MatrixType > | inline |
| use_new_stopping_criterion | PurificationGeneral< MatrixType > | protected |
| use_prev_vector_as_initial_guess | PurificationGeneral< MatrixType > | protected |
| vec_matrices_Xi | PurificationGeneral< MatrixType > | protected |
| VecGap | PurificationGeneral< MatrixType > | protected |
| VecPoly | PurificationGeneral< MatrixType > | protected |
| VectorType typedef | PurificationGeneral< MatrixType > | |
| VectorTypeInt typedef | PurificationGeneral< MatrixType > | |
| VectorTypeReal typedef | PurificationGeneral< MatrixType > | |
| writeToTmpFile(MatrixType &A) const | PurificationGeneral< MatrixType > | protected |
| X | PurificationGeneral< MatrixType > | |
| Xsq | PurificationGeneral< MatrixType > | |
| ~PurificationGeneral() | PurificationGeneral< MatrixType > | inlinevirtual |
1.14.0