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CP2K 2.4 (Revision 12889)
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Go to the source code of this file.
Defines | |
| #define | CPSourceFileRef __FILE__ |
| #define | CPPrecondition(cond, level, routineP, error, failure) IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error,failure) |
| #define | CPPostcondition(cond, level, routineP, error, failure) IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error,failure) |
| #define | CPInvariant(cond, level, routineP, error, failure) IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error,failure) |
| #define | CPAssert(cond, level, routineP, error, failure) IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error,failure) |
| #define | CPErrorMessage(level, routineP, msg, error) CALL cp_error_message(level,routineP,msg,error) |
| #define | CPPreconditionNoFail(cond, level, routineP, error) IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error) |
| #define | CPPostconditionNoFail(cond, level, routineP, error) IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error) |
| #define | CPInvariantNoFail(cond, level, routineP, error) IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error) |
| #define | CPAssertNoFail(cond, level, routineP, error) IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error) |
| #define | CPPreconditionNoErr(cond, level, routineN) IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineN,__LINE__) |
| #define | CPPostconditionNoErr(cond, level, routineN) IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineN ,__LINE__) |
| #define | CPInvariantNoErr(cond, level, routineP) IF(.NOT.(cond))CALL cp_a_l(0==1, level, routineP,__LINE__) |
| #define | CPAssertNoErr(cond, level, routineP) IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__) |
| #define | CPAAssert(condition) CALL cp_simple_assert(condition, routineP, __LINE__) |
Variables | |
| !Common use statements and preprocessor macros!should be included in the use statements USE cp_log_handling USE cp_error_handling!The following macros are here to facilitate the use of error handling!proposed in cp_error_handling!they assume at least use | cp_error_handling |
| !Common use statements and preprocessor macros!should be included in the use statements USE cp_log_handling USE cp_error_handling!The following macros are here to facilitate the use of error handling!proposed in cp_error_handling!they assume at least use | only |
| !Common use statements and preprocessor macros!should be included in the use statements USE cp_log_handling USE cp_error_handling!The following macros are here to facilitate the use of error handling!proposed in cp_error_handling!they assume at least use | cp_a_l |
| !Common use statements and preprocessor macros!should be included in the use statements USE cp_log_handling USE cp_error_handling!The following macros are here to facilitate the use of error handling!proposed in cp_error_handling!they assume at least use cp_error_type!and use | cp_log_handling |
| !Common use statements and preprocessor macros!should be included in the use statements USE cp_log_handling USE cp_error_handling!The following macros are here to facilitate the use of error handling!proposed in cp_error_handling!they assume at least use cp_error_type!and use | level |
| !Common use statements and preprocessor macros!should be included in the use statements USE cp_log_handling USE cp_error_handling!The following macros are here to facilitate the use of error handling!proposed in cp_error_handling!they assume at least use cp_error_type!and use | routineP |
| !Common use statements and preprocessor macros!should be included in the use statements USE cp_log_handling USE cp_error_handling!The following macros are here to facilitate the use of error handling!proposed in cp_error_handling!they assume at least use cp_error_type!and use | error |
| #define CPAAssert | ( | condition | ) | CALL cp_simple_assert(condition, routineP, __LINE__) |
Definition at line 133 of file cp_common_uses.h.
| #define CPAssert | ( | cond, | |
| level, | |||
| routineP, | |||
| error, | |||
| failure | |||
| ) | IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error,failure) |
Definition at line 110 of file cp_common_uses.h.
Referenced by pw_spline_utils::add_coarse2fine(), pw_spline_utils::add_fine2coarse(), atom::atom_code(), atom_fit::atom_fit_basis(), atom_operators::atom_int_setup(), atom_operators::atom_ppint_setup(), atom_operators::atom_relint_setup(), atom_utils::atom_set_occupation(), qs_neighbor_lists::build_neighbor_lists(), colvar_methods::colvar_eval_glob_f(), colvar_methods::colvar_eval_mol_f(), colvar_methods::colvar_recursive_eval(), colvar_types::colvar_release(), compare_function::compare_function(), cp2k_runs::cp2k_run(), cp_cfm_basic_linalg::cp_cfm_add(), cp_cfm_types::cp_cfm_to_cfm(), cp_fm_basic_linalg::cp_fm_scale_and_add(), cp_fm_types::cp_fm_to_fm_matrix(), cp_linked_list_3d_r::cp_sll_3d_r_insert_ordered(), cp_linked_list_3d_r::cp_sll_3d_r_set(), cp_linked_list_3d_r::cp_sll_3d_r_to_array(), cp_linked_list_char::cp_sll_char_insert_ordered(), cp_linked_list_char::cp_sll_char_set(), cp_linked_list_char::cp_sll_char_to_array(), cp_linked_list_fm::cp_sll_fm_insert_ordered(), cp_linked_list_fm::cp_sll_fm_set(), cp_linked_list_fm::cp_sll_fm_to_array(), cp_linked_list_int::cp_sll_int_insert_ordered(), cp_linked_list_int::cp_sll_int_set(), cp_linked_list_int::cp_sll_int_to_array(), cp_linked_list_logical::cp_sll_logical_insert_ordered(), cp_linked_list_logical::cp_sll_logical_set(), cp_linked_list_logical::cp_sll_logical_to_array(), cp_linked_list_pw::cp_sll_pw_insert_ordered(), cp_linked_list_pw::cp_sll_pw_set(), cp_linked_list_pw::cp_sll_pw_to_array(), cp_linked_list_real::cp_sll_real_insert_ordered(), cp_linked_list_real::cp_sll_real_set(), cp_linked_list_real::cp_sll_real_to_array(), cp_linked_list_rs::cp_sll_rs_insert_ordered(), cp_linked_list_rs::cp_sll_rs_set(), cp_linked_list_rs::cp_sll_rs_to_array(), cp_linked_list_val::cp_sll_val_insert_ordered(), cp_linked_list_val::cp_sll_val_set(), cp_linked_list_val::cp_sll_val_to_array(), cp_linked_list_xc_deriv::cp_sll_xc_deriv_insert_ordered(), cp_linked_list_xc_deriv::cp_sll_xc_deriv_set(), cp_linked_list_xc_deriv::cp_sll_xc_deriv_to_array(), cpot_types::cpot_calc(), atom_types::create_atom_orbs(), atom_types::create_atom_type(), input_cp2k_motion::create_helium_section(), subcell_types::deallocate_subcell(), atom_operators::dkh_integrals(), mc_run::do_mon_car(), ep_methods::ep_calc_dc_dr_fdiff(), ep_methods::ep_calc_w_matrix_full(), ep_types::ep_env_calc_e_f(), ep_types::ep_env_create(), ep_methods::ep_env_init_low(), ep_types::ep_env_release(), ep_methods::ep_env_transfer_psi0(), ep_qs_types::ep_qs_set(), qs_ks_methods::ep_v_core(), ewald_pw_methods::ewald_pw_grid_change(), ewald_pw_types::ewald_pw_init(), f77_interface::f_env_add_defaults(), f77_interface::f_env_dealloc(), f77_interface::f_env_rm_defaults(), xc_atom::fill_rho_set(), force_env_methods::force_env_calc_energy_force(), force_env_methods::force_env_create(), force_env_types::force_env_release(), force_env_types::force_env_set_cell(), neb_io::handle_band_file_names(), helium_sampling::helium_do_run(), helium_methods::helium_set_solute_cell(), helium_methods::helium_set_solute_indices(), atom_types::init_atom_basis(), xc_ke_gga::ke_gga_lda_eval(), xc_ke_gga::ke_gga_lsd_eval(), input_keyword_types::keyword_create(), input_keyword_types::keyword_describe(), input_keyword_types::keyword_describe_html(), mc_control::mc_create_force_env(), force_env_methods::mixed_energy_forces(), neb_io::neb_rep_env_map_info(), ep_methods::p_op_ep(), xc_pbe::pbe_lda_calc(), xc_pbe::pbe_lda_info(), xc_pbe::pbe_lsd_calc(), xc_pbe::pbe_lsd_info(), neb_utils::perform_replica_geo(), neb_utils::perform_replica_md(), pint_io::pint_write_centroids(), pint_io::pint_write_trajectory(), pw_env_methods::pw_env_rebuild(), pw_poisson_types::pw_green_create(), pw_spline_utils::pw_nn_compose_r_no_pbc(), pw_poisson_methods::pw_poisson_check(), pw_poisson_methods::pw_poisson_rebuild(), pw_pool_types::pw_pool_create_pw(), pw_pool_types::pw_pool_give_back_pw(), pw_spline_utils::pw_spline_do_precond(), pw_spline_utils::pw_spline_precond_set_kind(), xc_perdew_zunger::pz_info(), topology_psf::read_topology_psf(), atom_types::release_atom_orbs(), atom_types::release_atom_type(), replica_types::rep_env_calc_e_f(), replica_methods::rep_env_calc_e_f_int(), replica_types::rep_env_create(), replica_methods::rep_env_destroy_low(), replica_methods::rep_env_init_low(), replica_methods::rep_env_test(), atom_types::set_atom(), input_cp2k_restarts::update_motion(), input_cp2k_restarts::update_motion_pint(), input_val_types::val_create(), input_parsing::val_create_parsing(), input_val_types::val_get(), input_val_types::val_write(), input_val_types::val_write_internal(), input_keyword_types::write_keyword_xml(), xc_rho_set_types::xc_rho_set_get(), xc_rho_set_types::xc_rho_set_update(), xc::xc_vxc_pw_create(), xc::xc_vxc_pw_create_test_lsd(), and xc_exchange_gga::xgga_eval().
| #define CPAssertNoErr | ( | cond, | |
| level, | |||
| routineP | |||
| ) | IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__) |
Definition at line 128 of file cp_common_uses.h.
| #define CPAssertNoFail | ( | cond, | |
| level, | |||
| routineP, | |||
| error | |||
| ) | IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error) |
Definition at line 120 of file cp_common_uses.h.
Referenced by xc_b97::b97_coeffs(), xc_b97::b97_ref(), f77_interface::finalize_cp2k(), xc_perdew_wang::perdew_wang_info(), and pw_types::pw_create().
| #define CPErrorMessage | ( | level, | |
| routineP, | |||
| msg, | |||
| error | |||
| ) | CALL cp_error_message(level,routineP,msg,error) |
Definition at line 112 of file cp_common_uses.h.
Referenced by qs_dftb_coulomb::build_dftb_coulomb(), cp_array_i_utils::cp_1d_i_guarantee_size(), cp_array_logical_utils::cp_1d_logical_guarantee_size(), cp_array_r_utils::cp_1d_r_guarantee_size(), cp_array_i_utils::cp_2d_i_guarantee_size(), cp_array_logical_utils::cp_2d_logical_guarantee_size(), cp_array_r_utils::cp_2d_r_guarantee_size(), sto_ng::get_sto_ng(), preconditioner::prepare_preconditioner(), and scptb_ks_matrix::tb_coulomb().
| #define CPInvariant | ( | cond, | |
| level, | |||
| routineP, | |||
| error, | |||
| failure | |||
| ) | IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error,failure) |
Definition at line 108 of file cp_common_uses.h.
Referenced by compare_function::compare_function(), cp_array_i_utils::cp_2d_i_write(), cp_array_logical_utils::cp_2d_logical_write(), cp_array_r_utils::cp_2d_r_write(), cp_blacs_env::cp_blacs_env_write(), cp_para_env::cp_cart_write(), dimer_methods::cp_eval_at_ts_low(), cp_para_env::cp_para_env_write(), cp_linked_list_3d_r::cp_sll_3d_r_insert_ordered(), cp_linked_list_char::cp_sll_char_insert_ordered(), cp_linked_list_fm::cp_sll_fm_insert_ordered(), cp_linked_list_int::cp_sll_int_insert_ordered(), cp_linked_list_logical::cp_sll_logical_insert_ordered(), cp_linked_list_pw::cp_sll_pw_insert_ordered(), cp_linked_list_real::cp_sll_real_insert_ordered(), cp_linked_list_rs::cp_sll_rs_insert_ordered(), cp_linked_list_val::cp_sll_val_insert_ordered(), cp_linked_list_xc_deriv::cp_sll_xc_deriv_insert_ordered(), ep_methods::ep_env_localize_matrix(), input_section_types::section_get_keyword_index(), and input_section_types::section_get_subsection_index().
| #define CPInvariantNoErr | ( | cond, | |
| level, | |||
| routineP | |||
| ) | IF(.NOT.(cond))CALL cp_a_l(0==1, level, routineP,__LINE__) |
Definition at line 126 of file cp_common_uses.h.
| #define CPInvariantNoFail | ( | cond, | |
| level, | |||
| routineP, | |||
| error | |||
| ) | IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error) |
Definition at line 118 of file cp_common_uses.h.
Referenced by qs_p_env_types::p_env_write().
| #define CPPostcondition | ( | cond, | |
| level, | |||
| routineP, | |||
| error, | |||
| failure | |||
| ) | IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error,failure) |
Definition at line 106 of file cp_common_uses.h.
Referenced by neb_opt_utils::accept_diis_step(), pw_spline_utils::add_coarse2fine(), external_potential_methods::add_external_potential(), pw_spline_utils::add_fine2coarse(), metadynamics_utils::add_hill_single(), xc_pot_saop::add_saop_pot(), thermostat_mapping::adiabatic_mapping_region(), thermostat_mapping::adiabatic_mapping_region_low(), thermostat_mapping::adiabatic_region_evaluate(), cp_control_types::admm_control_create(), admm_types::admm_create_block_list(), admm_types::admm_env_create(), admm_types::admm_env_release(), al_system_dynamics::al_OU_step(), al_system_types::al_thermo_create(), al_system_mapping::al_to_particle_mapping(), hfx_types::alloc_containers(), atomic_kind_types::allocate_atomic_kind_set(), force_field_types::allocate_bend_kind_set(), force_field_types::allocate_bond_kind_set(), qs_dftb_utils::allocate_dftb_atom_param(), topology_util::allocate_graph_set(), force_field_types::allocate_impr_kind_set(), mixed_energy_types::allocate_mixed_energy(), qs_mo_types::allocate_mo_set(), integrator_utils::allocate_old(), force_field_types::allocate_opbend_kind_set(), particle_types::allocate_particle_set(), qs_rho_atom_methods::allocate_rho_atom_internals(), scptb_types::allocate_scptb_parameter(), subcell_types::allocate_subcell(), task_list_types::allocate_task_list(), thermal_region_types::allocate_thermal_regions(), thermostat_types::allocate_thermostats(), integrator_utils::allocate_tmp(), force_field_types::allocate_torsion_kind_set(), force_field_types::allocate_ub_kind_set(), semi_empirical_par_utils::amn_l2(), md_vel_utils::angvel_control(), qs_linres_methods::apply_op_2(), scptb_ks_matrix::apply_scp_vector(), thermostat_methods::apply_thermostat_baro(), thermostat_methods::apply_thermostat_particles(), thermostat_methods::apply_thermostat_shells(), rt_matrix_exp::arnoldi(), k290::atftm1(), qs_neighbor_lists::atom2d_build(), qs_neighbor_lists::atom2d_cleanup(), atom_basis::atom_basis_opt(), atom_utils::atom_core_density(), atom_energy::atom_energy_opt(), atom_fit::atom_fit_basis(), atom_fit::atom_fit_density(), atom_fit::atom_fit_pseudo(), atom_optimization::atom_history_init(), atom_optimization::atom_history_release(), atom_operators::atom_int_release(), atom_operators::atom_int_setup(), atom_utils::atom_local_potential(), atom_optimization::atom_opt(), atom_utils::atom_orbital_charge(), atom_utils::atom_orbital_max(), atom_utils::atom_orbital_nodes(), atom_operators::atom_ppint_release(), atom_operators::atom_ppint_setup(), atom_output::atom_print_basis(), atom_output::atom_print_basis_file(), atom_output::atom_print_method(), atom_output::atom_print_orbitals(), atom_output::atom_print_potential(), atom_pseudo::atom_pseudo_opt(), atom_operators::atom_relint_release(), atom_operators::atom_relint_setup(), atom_energy::atom_response_basis(), atom_utils::atom_solve(), atom::atom_test(), qs_energy::atom_trace(), atom_energy::atom_write_upf(), atomic_kind_list_types::atomic_kind_list_create(), atprop_types::atprop_array_init(), atprop_types::atprop_array_release(), atprop_types::atprop_create(), atprop_types::atprop_init(), atprop_types::atprop_release(), scp_coeff_types::aux_coeff_create(), scp_coeff_types::aux_coeff_set_create(), xc_b97::b97_lda_eval(), xc_b97::b97_lsd_eval(), atom_fit::basis_fit(), cp_control_types::becke_control_create(), qs_efield_berry::berry_mat_derivs(), mode_selective::bfgs_guess(), cp_ddapc_methods::build_A_matrix(), qs_operators_ao::build_ang_mom_matrix(), qs_resp::build_atom_list(), cp_ddapc_methods::build_b_vector(), qs_moments::build_berry_moment_matrix(), core_ae::build_core_ae(), qs_core_hamiltonian::build_core_hamiltonian_matrix(), core_ppl::build_core_ppl(), core_ppnl::build_core_ppnl(), vibrational_analysis::build_D_matrix(), scp_delta_fock_matrix::build_delta_fock_matrix(), cp_ddapc_methods::build_der_A_matrix_rows(), cp_ddapc_methods::build_der_b_vector(), qs_dftb_coulomb::build_dftb_coulomb(), qs_dftb_matrices::build_dftb_ks_matrix(), qs_dftb_matrices::build_dftb_matrices(), fist_neighbor_lists::build_fist_neighbor_lists(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), se_fock_matrix_exchange::build_fock_matrix_exchange(), se_fock_matrix_exchange::build_fock_matrix_ph(), qs_kinetic::build_kinetic_matrix(), qs_operators_ao::build_lin_mom_matrix(), qs_moments::build_local_magmom_matrix(), qs_moments::build_local_moment_matrix(), qs_neighbor_lists::build_neighbor_lists(), fist_neighbor_lists::build_neighbor_lists(), qs_oce_methods::build_oce_block(), qs_oce_methods::build_oce_block_local(), qs_oce_methods::build_oce_matrices(), qs_overlap::build_overlap_matrix(), qs_overlap::build_overlap_matrix_simple(), paw_proj_set_types::build_projector(), qs_neighbor_lists::build_qs_neighbor_lists(), neb_utils::build_replica_coords(), scptb_core_matrix::build_scptb_core_matrix(), scptb_ks_matrix::build_scptb_ks_matrix(), se_core_matrix::build_se_core_matrix(), k290::bzdefi(), k290::bzrduc(), admm_methods::calc_aux_mo_derivs_none(), rt_propagation_utils::calc_c_mat_force(), qmmm_image_charge::calc_image_coeff_gaussalgorithm(), qmmm_image_charge::calc_image_coeff_iterative(), scptb_ks_matrix::calc_int(), admm_methods::calc_mixed_overlap_force(), hfx_screening_methods::calc_pair_dist_radii(), qs_resp::calc_resp_matrix_nonper(), qs_resp::calc_resp_matrix_periodic(), qs_vxc_atom::calc_rho_angular(), rt_propagation_utils::calc_S_derivs(), rpa_ri_gpw::calc_scaling_factor(), hfx_screening_methods::calc_screening_functions(), xas_methods::calc_stogto_overlap(), qs_vxc_atom::calc_tau_angular(), atom_electronic_structure::calculate_atom(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), atom_xc::calculate_atom_vxc_lda(), atom_xc::calculate_atom_vxc_lsd(), qs_initial_guess::calculate_atomic_block_dm(), atom_kind_orbitals::calculate_atomic_density(), atom_kind_orbitals::calculate_atomic_orbitals(), qs_dftb_dispersion::calculate_dftb_dispersion(), qs_dispersion_nonloc::calculate_dispersion_nonloc(), qs_dispersion_pairpot::calculate_dispersion_pairpot(), qs_core_energies::calculate_ecore_overlap(), qs_initial_guess::calculate_first_density_matrix(), qmmm_image_charge::calculate_image_matrix(), qs_linres_atom_current::calculate_jrho_atom_coeff(), qs_linres_current::calculate_jrho_resp(), mp2_ri_gpw::calculate_Lmin1(), lri_environment_methods::calculate_lri_densities(), lri_environment_methods::calculate_lri_integrals(), lri_environment_methods::calculate_lri_potential(), atom_operators::calculate_model_potential(), qs_initial_guess::calculate_mopac_dm(), qs_rho0_methods::calculate_mpole_gau(), qs_pdos::calculate_projected_dos(), qs_rho0_methods::calculate_rho0_atom(), qs_rho_atom_methods::calculate_rho_atom_coeff(), xray_diffraction::calculate_rhotot_elec_gspace(), qs_vxc_atom::calculate_vxc_atom(), qs_ks_methods::calculate_w_matrix_1(), qs_ks_methods::calculate_w_matrix_ot(), qs_vxc_atom::calculate_xc_2nd_deriv_atom(), ps_wavelet_kernel::calculates_green_opt(), semi_empirical_par_utils::calpar(), cell_types::cell_create(), cell_opt_types::cell_opt_env_create(), cell_opt_types::cell_opt_env_release(), qs_loc_methods::centers_spreads_pipek(), semi_empirical_int3_utils::charg_int_3(), semi_empirical_int_utils::charg_int_nri(), semi_empirical_int_utils::charg_int_ri(), atomic_kind_types::check_atomic_kind(), neb_opt_utils::check_diis_solution(), topology_generate_util::check_generate_mol(), qs_loc_utils::check_tolerance_real(), force_fields_util::clean_intra_force_kind(), cp_ddapc_methods::cleanup_g_dot_rvec_sin_cos(), cg_test::clebsch_gordon_test(), rpa_ri_gpw::clenshaw_curtius_quad(), xas_methods::cls_assign_core_states(), xas_methods::cls_calculate_spectrum(), xas_tp_scf::cls_prepare_states(), qs_tddfpt_utils::co_initial_guess(), semi_empirical_int3_utils::coeff_int_3(), hfx_load_balance_methods::collect_load_balance_info(), collocate_general(), collocate_ortho(), qs_collocate_density::collocate_pgf_product_rspace(), colvar_types::colvar_check_points(), colvar_types::colvar_clone(), colvar_types::colvar_clone_points(), colvar_types::colvar_create(), colvar_types::colvar_p_reallocate(), colvar_methods::colvar_read(), colvar_types::colvar_release(), colvar_types::colvar_setup(), colvar_methods::combine_colvar(), qs_neighbor_lists::combine_lists(), pair_potential_types::compare_pot(), averages_types::compute_averages(), free_energy_methods::compute_avg_std_errors(), pw_env_methods::compute_max_radius(), topology_amber::conform_atom_type_low(), topology::connectivity_control(), topology_generate_util::connectivity_external_control(), bfgs_optimizer::construct_initial_hess(), atom_operators::contract4(), neb_md_utils::control_vels_a(), topology::coordinate_control(), cp_parser_buffer_types::copy_buffer_type(), basis_set_types::copy_gto_basis_set(), cp_dbcsr_output::copy_repl_dbcsr_to_repl_fm(), qs_rho_methods::copy_rho_type(), atom_utils::coulomb_potential_analytic(), atom_utils::coulomb_potential_numeric(), cp2k_debug::cp2k_debug_energy_and_forces(), cp_array_i_utils::cp_1d_i_guarantee_size(), cp_array_logical_utils::cp_1d_logical_guarantee_size(), cp_array_r_utils::cp_1d_r_guarantee_size(), cp_blacs_env::cp_blacs_env_create(), cp_blacs_env::cp_blacs_env_release(), cp_para_env::cp_cart_create(), cell_opt::cp_cell_opt_low(), cp_cfm_basic_linalg::cp_cfm_cholesky_decompose(), cp_cfm_types::cp_cfm_create(), cp_cfm_types::cp_cfm_get_info(), cp_cfm_types::cp_cfm_release(), cp_dbcsr_cholesky::cp_dbcsr_cholesky_decompose(), cp_dbcsr_cholesky::cp_dbcsr_cholesky_invert(), cp_dbcsr_cholesky::cp_dbcsr_cholesky_reduce(), cp_dbcsr_output::cp_dbcsr_write_matrix_dist(), cp_dbcsr_output::cp_dbcsr_write_sparse_matrix(), cp_ddapc::cp_ddapc_apply_CD(), cp_ddapc::cp_ddapc_apply_RF(), cp_ddapc::cp_ddapc_apply_RS(), cp_ddapc_types::cp_ddapc_create(), cp_ddapc_types::cp_ddapc_ewald_release(), cp_ddapc_util::cp_ddapc_init(), cp_ddapc_types::cp_ddapc_release(), cp_ddapc_forces::cp_decpl_ddapc_forces(), dimer_methods::cp_eval_at_ts(), cp_fm_cholesky::cp_fm_cholesky_decompose(), cp_fm_cholesky::cp_fm_cholesky_invert(), cp_fm_cholesky::cp_fm_cholesky_reduce(), cp_fm_types::cp_fm_create(), cp_fm_types::cp_fm_maxabsval(), cp_fm_types::cp_fm_read_unformatted(), cp_fm_types::cp_fm_release(), cp_fm_struct::cp_fm_struct_create(), cp_fm_struct::cp_fm_struct_get(), cp_fm_struct::cp_fm_struct_release(), cp_fm_struct::cp_fm_struct_write(), cp_fm_vect::cp_fm_vect_copy(), cp_fm_vect::cp_fm_vect_dealloc(), cp_fm_types::cp_fm_write_unformatted(), geo_opt::cp_geo_opt_low(), cp_lbfgs_optimizer_gopt::cp_opt_gopt_create(), cp_lbfgs_optimizer_gopt::cp_opt_gopt_release(), cp_para_env::cp_para_env_create(), cp_para_env::cp_para_env_duplicate(), cp_para_env::cp_para_env_release(), cp_output_handling::cp_print_key_finished_output(), cp_result_types::cp_result_clean(), cp_result_types::cp_result_copy(), cp_result_types::cp_result_create(), cp_result_types::cp_result_release(), cp_result_types::cp_result_value_copy(), cp_result_types::cp_result_value_create(), cp_result_types::cp_result_value_init(), cp_result_types::cp_result_value_p_reallocate(), cp_result_types::cp_result_value_release(), cp_result_methods::cp_results_erase(), cp_result_methods::cp_results_mp_bcast(), cp_linked_list_3d_r::cp_sll_3d_r_create(), cp_linked_list_3d_r::cp_sll_3d_r_dealloc_node(), cp_linked_list_3d_r::cp_sll_3d_r_to_array(), cp_linked_list_char::cp_sll_char_create(), cp_linked_list_char::cp_sll_char_dealloc_node(), cp_linked_list_char::cp_sll_char_to_array(), cp_linked_list_fm::cp_sll_fm_create(), cp_linked_list_fm::cp_sll_fm_dealloc_node(), cp_linked_list_fm::cp_sll_fm_to_array(), cp_linked_list_int::cp_sll_int_create(), cp_linked_list_int::cp_sll_int_dealloc_node(), cp_linked_list_int::cp_sll_int_to_array(), cp_linked_list_logical::cp_sll_logical_create(), cp_linked_list_logical::cp_sll_logical_dealloc_node(), cp_linked_list_logical::cp_sll_logical_to_array(), cp_linked_list_pw::cp_sll_pw_create(), cp_linked_list_pw::cp_sll_pw_dealloc_node(), cp_linked_list_pw::cp_sll_pw_to_array(), cp_linked_list_real::cp_sll_real_create(), cp_linked_list_real::cp_sll_real_dealloc_node(), cp_linked_list_real::cp_sll_real_to_array(), cp_linked_list_rs::cp_sll_rs_create(), cp_linked_list_rs::cp_sll_rs_dealloc_node(), cp_linked_list_rs::cp_sll_rs_to_array(), cp_linked_list_val::cp_sll_val_create(), cp_linked_list_val::cp_sll_val_dealloc_node(), cp_linked_list_val::cp_sll_val_to_array(), cp_linked_list_xc_deriv::cp_sll_xc_deriv_create(), cp_linked_list_xc_deriv::cp_sll_xc_deriv_dealloc_node(), cp_linked_list_xc_deriv::cp_sll_xc_deriv_to_array(), qs_scf_methods::cp_sm_mix(), cp_subsys_types::cp_subsys_create(), cp_subsys_methods::cp_subsys_read_colvar(), cp_subsys_types::cp_subsys_release(), cp_units::cp_unit_create2(), cp_units::cp_unit_set_create(), cpot_types::cpot_create(), cpot_types::cpot_release(), qmmm_types::create_add_set_type(), admm_methods::create_admm_xc_section(), atom_types::create_atom_orbs(), atom_types::create_atom_type(), averages_types::create_averages(), barostat_types::create_barostat_type(), cp_parser_buffer_types::create_buffer_type(), mm_mapping_library::create_ff_map(), f77_interface::create_force_env(), cp_parser_ilist_types::create_ilist_type(), qmmm_types::create_image_charge_type(), cp_parser_inpp_types::create_inpp_type(), rpa_ri_gpw::create_integ_mat(), constraint_fxd::create_local_fixd_list(), md_ener_types::create_md_ener(), molsym::create_molsym(), create_multi_type(), multipole_types::create_multipole_type(), atom_types::create_opgrid(), atom_types::create_opmat(), reftraj_types::create_reftraj(), scp_coeff_types::create_replicated_coeff(), qs_resp::create_resp_type(), parallel_rng_types::create_rng_stream(), simpar_types::create_simpar_type(), soft_basis_set::create_soft_basis(), xc_derivative_desc::create_split_derivative_desc(), cp_parser_status_types::create_status_type(), thermal_region_utils::create_thermal_regions(), thermostat_types::create_thermostat_type(), thermostat_methods::create_thermostats(), free_energy_methods::create_tmp_data(), wiener_process::create_wiener_process(), wiener_process::create_wiener_process_cv(), ps_wavelet_kernel::createKernel(), csvr_system_types::csvr_thermo_create(), csvr_system_mapping::csvr_to_particle_mapping(), csvr_system_mapping::csvr_to_shell_mapping(), qs_linres_current::current_build_chi_many_centers(), qs_linres_current::current_build_chi_one_center(), qs_linres_current::current_build_current(), qs_linres_current_utils::current_env_cleanup(), qs_linres_current_utils::current_env_init(), qs_linres_op::current_operators(), qs_linres_current_utils::current_response(), qs_linres_current::current_set_gauge(), damping_dipole_types::damping_p_create(), damping_dipole_types::damping_p_release(), semi_empirical_int3_utils::dcharg_int_3(), semi_empirical_int_utils::dcharg_int_nri(), semi_empirical_int_utils::dcharg_int_nri_fs(), semi_empirical_int_utils::dcharg_int_ri(), semi_empirical_int_utils::dcharg_int_ri_fs(), qs_dispersion_pairpot::dcnum_distribute(), cp_ddapc_methods::ddapc_eval_AmI(), cp_ddapc_methods::ddapc_eval_gfunc(), hfx_types::dealloc_containers(), force_field_types::deallocate_amb_info(), atomic_kind_types::deallocate_atomic_kind_set(), force_field_types::deallocate_bend_kind_set(), force_field_types::deallocate_bond_kind_set(), force_field_types::deallocate_chm_info(), topology_types::deallocate_constraint(), qs_dftb_utils::deallocate_dftb_atom_param(), hartree_local_types::deallocate_ecoul_1center(), force_field_types::deallocate_ff_type(), force_field_types::deallocate_gromos_info(), force_field_types::deallocate_inp_info(), mixed_energy_types::deallocate_mixed_energy(), qs_mo_types::deallocate_mo_set(), integrator_utils::deallocate_old(), particle_types::deallocate_particle_set(), scp_coeff_types::deallocate_replicated_coeff(), scptb_types::deallocate_scptb_parameter(), subcell_types::deallocate_subcell(), task_list_types::deallocate_task_list(), topology_types::deallocate_topology(), cp_ddapc_util::debug_charge(), cp_ddapc_util::debug_der_A_matrix(), cp_ddapc_util::debug_der_b_vector(), debug_ewald_multipoles(), qmmm_gpw_forces::debug_integrate_gf_rspace_NoPBC(), qmmm_gpw_forces::debug_qmmm_forces_with_gauss_LG(), qmmm_gpw_forces::debug_qmmm_forces_with_gauss_LR(), parallel_rng_types::delete_rng_stream(), atom_fit::density_fit(), manybody_eam::density_nonbond(), hfx_derivatives::derivatives_four_center(), mm_mapping_library::destroy_ff_map(), f77_interface::destroy_force_env(), manybody_siepmann::destroy_siepmann_arrays(), manybody_tersoff::destroy_tersoff_arrays(), free_energy_methods::destroy_tmp_data(), cp_control_types::dft_control_create(), cp_control_types::dftb_control_create(), qs_dftb_coulomb::dftb_spme_evaluate(), qs_dispersion_pairpot::dftd3_c6_param(), qs_scf_diagonalization::diag_subspace_allocate(), qs_rho_methods::diff_rho_type(), dimer_types::dimer_env_create(), dimer_types::dimer_env_release(), distribution_methods::distribute_2d_cost_model(), hfx_communication::distribute_ks_matrix(), distribution_1d_types::distribution_1d_build_gdist(), distribution_1d_types::distribution_1d_create(), distribution_1d_types::distribution_1d_sort_list(), distribution_2d_types::distribution_2d_build_gdist(), distribution_2d_types::distribution_2d_create(), distribution_2d_types::distribution_2d_get(), distribution_2d_types::distribution_2d_release(), bsse::do_bsse_calculation(), neb_utils::dot_product_band(), colvar_methods::dpath_colvar(), colvar_methods::dpath_dist_rmsd(), colvar_methods::dpath_rmsd(), optimize_basis::driver_optimization_para_low(), input_cp2k_restarts::dump_al_restart_info(), input_cp2k_restarts::dump_csvr_restart_info(), input_cp2k_restarts::dump_gle_restart_info(), neb_io::dump_neb_info(), qs_mo_types::duplicate_mo_set(), qs_rho_methods::duplicate_rho_type(), qs_period_efield_types::efield_berry_release(), cp_control_types::efield_fields_release(), qs_tddfpt_eigensolver::eigensolver(), eip_silicon::eip_bazant(), eip_environment_types::eip_env_create(), eip_environment::eip_init_subsys(), eip_silicon::eip_lenosky(), manybody_potential::energy_manybody(), input_enumeration_types::enum_create(), input_enumeration_types::enum_release(), ep_methods::ep_env_calc_e0(), ep_types::ep_env_create(), ep_methods::ep_env_init_low(), ep_methods::ep_env_localize_matrix(), ep_types::ep_env_release(), ep_methods::ep_env_transfer_psi0(), ep_types::ep_envs_add_ep_env(), ep_types::ep_envs_rm_ep_env(), ep_types::ep_force_create(), ep_qs_methods::ep_qs_create(), ep_qs_types::ep_qs_release(), qs_linres_epr_utils::epr_env_cleanup(), qs_linres_epr_utils::epr_env_init(), qs_linres_epr_ownutils::epr_g_so(), qs_linres_epr_ownutils::epr_g_soo(), qs_linres_epr_ownutils::epr_ind_magnetic_field(), qs_linres_epr_nablavks::epr_nablavks(), hfx_types::erfc_cutoff(), ai_coulomb_test::eri_test(), atom_utils::err_matrix(), et_coupling_types::et_coupling_create(), et_coupling_types::et_coupling_release(), bsse::eval_bsse_energy(), bsse::eval_bsse_energy_low(), constraint_clv::eval_Jac_colvar(), ewald_spline_util::eval_pw_TabLR(), mode_selective::evaluate_H_update_b(), cp_ddapc_forces::evaluate_restraint_functional(), cp_ddapc_forces::ewald_ddapc_force(), cp_ddapc_methods::ewald_ddapc_pot(), ewald_environment_types::ewald_env_create(), ewald_environment_types::ewald_env_release(), ewalds::ewald_evaluate(), ewalds_multipole::ewald_multipole_evaluate(), ewalds_multipole::ewald_multipole_LR(), ewald_pw_types::ewald_pw_create(), ewald_pw_methods::ewald_pw_grid_change(), ewald_pw_types::ewald_pw_init(), atom_utils::exchange_numeric(), atom_utils::exchange_semi_analytic(), exclusion_types::exclusion_release(), execute_job(), rt_matrix_exp::exp_diag(), f77_interface::f_env_create(), farming_methods::farming_parse_input(), cp2k_runs::farming_run(), free_energy_types::fe_env_create(), free_energy_types::fe_env_release(), pw_methods::fft_wrap_pw1pw2(), cp_parser_buffer_types::finalize_sub_buffer(), topology_connectivity_util::find_bnd_typ(), qs_tddfpt_utils::find_contributions(), xas_restart::find_excited_core_orbital(), mc_coordinates::find_mc_test_molecule(), fist_environment_types::fist_env_create(), fist_force::fist_force_control(), fist_neighbor_list_types::fist_neighbor_add(), fist_neighbor_list_types::fist_neighbor_deallocate(), fist_neighbor_list_types::fist_neighbor_init(), fist_nonbond_env_types::fist_nonbond_env_create(), fist_nonbond_env_types::fist_nonbond_env_release(), fist_pol_scf::fist_pol_evaluate_cg(), fist_pol_scf::fist_pol_evaluate_sc(), admm_methods::fit_mo_coeffs_diag(), constraint_fxd::fix_atom_control(), cp_fm_pool_types::fm_pool_create(), cp_fm_pool_types::fm_pool_create_fm(), cp_fm_pool_types::fm_pool_create_fm_vect(), cp_fm_pool_types::fm_pool_give_back_fm(), cp_fm_pool_types::fm_pool_release(), cp_fm_pool_types::fm_pools_copy(), cp_fm_pool_types::fm_pools_create_fm_vect(), rpa_communication::fm_redistribute(), force_env_methods::force_env_calc_energy_force(), force_env_methods::force_env_calc_num_pressure(), force_env_methods::force_env_create(), force_env_utils::force_env_rattle(), force_env_utils::force_env_shake(), force_fields_all::force_field_pack_charge(), force_fields_all::force_field_pack_charges(), force_fields_all::force_field_pack_eicut(), force_fields_all::force_field_pack_shell(), force_fields_all::force_field_unique_bend(), force_fields_all::force_field_unique_bond(), force_fields_all::force_field_unique_impr(), force_fields_all::force_field_unique_opbend(), force_fields_all::force_field_unique_tors(), force_fields_all::force_field_unique_ub(), fist_nonbond_force::force_nonbond(), manybody_potential::force_nonbond_manybody(), fp_types::fp_env_create(), ps_wavelet_kernel::Free_Kernel(), ai_geminals::g2gemint(), ai_geminals::g4int(), xc_pot_saop::gapw_add_atomic_saop_pot(), cp_control_types::gapw_control_create(), k290::garbag(), qs_geminals::gemgau_integral_atom(), qs_geminals::gemgau_integral_atom_calc(), qs_geminals::gemgem_integral_atom(), qs_geminals::gemgem_integral_atom_calc(), qs_geminals::geminal_charge(), qs_geminals::geminal_coulomb(), qs_geminals::geminal_coulomb_diaginv(), qs_geminals::geminal_gto_coulomb(), hfx_ri_gemopt::geminal_optimize(), ai_coulomb_test::geminal_test1(), ai_coulomb_test::geminal_test2(), ai_coulomb_test::geminal_test3(), ai_coulomb_test::geminal_test4(), ai_geminals::gemint2(), ai_geminals::gemnorm(), qs_scf_block_davidson::generate_extended_space(), qs_scf_block_davidson::generate_extended_space_sparse(), optimize_basis_utils::generate_initial_basis(), topology_generate_util::generate_molname_low(), qs_pdos::generate_virtual_mo(), bfgs_optimizer::geoopt_bfgs(), thermostat_utils::get_adiabatic_region_info(), hfx_communication::get_atomic_block_maps(), averages_types::get_averages_rm(), averages_types::get_averages_rv(), qs_loc_utils::get_berry_operator(), colvar_utils::get_clv_force(), cp_ddapc_util::get_ddapc(), thermostat_utils::get_defined_region_info(), qs_resp::get_fitting_points(), hfx_communication::get_full_density(), hfx_ri_gemopt::get_geminfo(), force_fields_util::get_generic_info(), rt_propagator_init::get_maxabs_eigval(), vibrational_analysis::get_moving_atoms(), neb_utils::get_neb_force(), pair_potential::get_nonbond_storage(), cp_result_methods::get_nreps(), hfx_helpers::get_occupation(), qs_resp::get_parameter_nonperiodic_sys(), pme::get_patch(), qs_dispersion_nonloc::get_potential(), moments_utils::get_reference_point(), thermostat_utils::get_region_temperatures(), cp_result_methods::get_result_r1(), cp_result_methods::get_result_r2(), neb_utils::get_tangent(), thermostat_utils::get_thermostat_energies(), ai_geminals::gg_trans1(), ai_geminals::gg_trans2(), topology_constraint_util::give_constraint_array(), gle_system_dynamics::gle_particles(), gle_system_types::gle_thermo_create(), gle_system_dynamics::gle_to_particle_mapping(), global_types::globenv_create(), gopt_f_types::gopt_f_create(), gopt_f_methods::gopt_f_create_x0(), gopt_f_methods::gopt_f_io(), gopt_f_types::gopt_f_release(), gopt_param_types::gopt_param_create(), gopt_param_types::gopt_param_release(), mp2_ri_gpw::grep_Lcols(), mp2_ri_gpw::grep_my_integrals(), mp2_gpw::grep_my_integrals(), mp2_gpw::grep_occ_virt_wavefunc(), harris_force::harris_calc_nsc_force(), harris_energy_types::harris_energy_create(), harris_env_types::harris_env_create(), harris_force::harris_force_correction(), harris_force_types::harris_force_create(), harris_force::harris_force_EVal(), harris_force::harris_force_test_integral_vxc(), harris_force::harris_force_test_rho_core(), harris_force::harris_force_test_rho_elec(), hartree_local_types::hartree_local_create(), helium_methods::helium_coord_restore(), helium_methods::helium_create(), helium_methods::helium_densities_restore(), helium_methods::helium_force_restore(), helium_methods::helium_set_solute_cell(), helium_methods::helium_set_solute_indices(), helium_io::helium_write_rho(), hfx_compression_methods::hfx_compress_cache(), hfx_types::hfx_create(), hfx_types::hfx_create_basis_types(), hfx_types::hfx_create_neighbor_cells(), hfx_types::hfx_init_container(), hfx_admm_utils::hfx_ks_matrix(), hfx_load_balance_methods::hfx_load_balance(), hfx_types::hfx_release(), hfx_types::hfx_release_basis_types(), hfx_types::hfx_set_distr_energy(), hfx_types::hfx_set_distr_forces(), hfx_load_balance_methods::hfx_update_load_balance(), metadynamics::hills(), metadynamics_types::hills_env_release(), ai_geminals::hrr(), colvar_methods::hydronium_colvar(), topology_psf::idm_psf(), cp_parser_ilist_methods::ilist_reset(), cp_parser_ilist_methods::ilist_setup(), cp_parser_ilist_methods::ilist_update(), pw_poisson_types::influence_factor(), atom_types::init_atom_basis(), atom_types::init_atom_potential(), thermostat_mapping::init_baro_map_info(), qs_period_efield_types::init_efield_matrices(), force_field_types::init_ff_type(), fist_nonbond_env_types::init_fist_nonbond_env(), ga_environment_types::init_ga_env(), qs_mo_types::init_mo_set(), qs_resp::init_resp(), qs_scf::init_scf_loop(), scf_control_types::init_smear(), topology_types::init_topology(), rpa_communication::initialize_buffer(), md_vel_utils::initialize_cascade(), md_energies::initialize_md_ener(), reftraj_util::initialize_msd_reftraj(), reftraj_util::initialize_reftraj(), cp_parser_buffer_types::initialize_sub_buffer(), md_vel_utils::initialize_velocities(), cp_parser_inpp_methods::inpp_end_include(), cp_parser_inpp_methods::inpp_expand_variables(), cp_parser_inpp_methods::inpp_process_directive(), hfx_energy_potential::integrate_four_center(), integrate_ortho(), qmmm_image_charge::integrate_potential_devga_rspace(), qmmm_image_charge::integrate_potential_ga_rspace(), qs_rho0_ggrid::integrate_vhg0_rspace(), mathlib::invmat(), qs_linres_issc_utils::issc_env_cleanup(), qs_linres_issc_utils::issc_env_init(), qs_linres_issc_utils::issc_response(), qs_tddfpt_eigensolver::iterative_solver(), k290::k290prg(), xc_ke_gga::ke_gga_lda_eval(), xc_ke_gga::ke_gga_lsd_eval(), thermostat_utils::ke_region_shells(), ps_wavelet_kernel::kernelfft(), input_keyword_types::keyword_create(), kg_environment::kg_build_neighborlist(), kg_environment::kg_env_create(), kg_environment_types::kg_env_release(), semi_empirical_par_utils::ko_ij(), k290::kp_sym_gen(), qs_kpp1_env_methods::kpp1_calc_k_p_p1(), qs_linres_methods::kpp1_check_i_alloc(), qs_kpp1_env_methods::kpp1_check_i_alloc(), qs_kpp1_env_methods::kpp1_create(), qs_scf_lanczos::krylov_space_allocate(), qs_scf_lanczos::lanczos_refinement_2v(), integrator::langevin(), mp2_laplace::laplace_minimax_approx(), lgrid_types::lgrid_create(), qs_linres_types::linres_control_create(), qs_linres_types::linres_control_release(), qs_linres_types::linres_control_retain(), qs_linres_methods::linres_read_restart(), qs_linres_methods::linres_write_restart(), fist_neighbor_list_control::list_control(), qs_loc_utils::loc_read_restart(), qs_local_rho_types::local_rho_set_create(), qs_loc_types::localized_wfn_control_create(), qs_loc_types::localized_wfn_control_release(), qs_ks_methods::low_spin_roks(), dft_plus_u::lowdin(), population_analyses::lowdin_population_analysis(), lri_environment_methods::lri_int_ab(), lri_environment_methods::lri_int_oo(), cp_control_types::lripaw_control_create(), dm_ls_scf::ls_scf_create(), dm_ls_scf_types::ls_scf_release(), xc_lyp_adiabatic::lyp_adiabatic_lda_eval(), xc_lyp_adiabatic::lyp_adiabatic_lsd_eval(), xc_lyp::lyp_lda_eval(), xc_lyp::lyp_lsd_eval(), preconditioner::make_preconditioner(), preconditioner::make_sparse_inverse_bif(), thermostat_mapping::mapping_region_evaluate(), thermostat_mapping::massive_list_generate(), topology_generate_util::match_iterative_path(), tamc_run::mc_hmc_move(), md_environment_types::md_env_create(), md_environment_types::md_env_release(), admm_methods::merge_mo_derivs_diag(), admm_methods::merge_mo_derivs_no_diag(), k290::mesh(), metadynamics_types::meta_env_release(), input_cp2k_restarts::meta_hills_val_set_ds(), input_cp2k_restarts::meta_hills_val_set_ss(), metadynamics_types::metadyn_create(), metadynamics_utils::metadyn_read(), metadynamics_utils::metavar_read(), colvar_methods::mindist_colvar(), mixed_main::mixed_create_force_env(), force_env_methods::mixed_energy_forces(), mixed_environment_types::mixed_env_create(), qs_gspace_mixing::mixing_allocate(), cp_ddapc_util::modify_hartree_pot(), mol_kind_new_list_types::mol_kind_new_list_create(), mol_new_list_types::mol_new_list_create(), mode_selective::molden_guess(), molden_utils::molden_out(), qmmm_init::move_or_add_atoms(), mp2_direct_method::mp2_canonical_direct_single_batch(), mp2::mp2_direct_energy(), mp2_types::mp2_env_create(), mp2_types::mp2_env_release(), mp2_gpw::mp2_gpw_compute(), mp2_gpw::mp2_gpw_main(), mp2::mp2_main(), mp2_ri_gpw::mp2_ri_gpw_compute_en(), mp2_ri_gpw::mp2_ri_gpw_compute_in(), qs_matrix_pools::mpools_create(), qs_matrix_pools::mpools_rebuild_fm_pools(), mode_selective::MS_initial_moves(), mode_selective::ms_out(), mode_selective::ms_vb_anal(), dft_plus_u::mulliken(), dft_plus_u::mulliken_charges(), cp_control_types::mulliken_control_create(), population_analyses::mulliken_population_analysis(), force_env_types::multiple_fe_list(), semi_empirical_mpole_methods::nddo_mpole_setup(), neb_methods::neb(), neb_utils::neb_calc_energy_forces(), neb_methods::neb_diis(), neb_opt_utils::neb_ls(), neb_methods::neb_md(), neb_utils::neb_replica_distance(), neb_types::neb_var_create(), neb_types::neb_var_release(), extended_system_mapping::nhc_to_barostat_mapping(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_particle_mapping_fast(), extended_system_mapping::nhc_to_particle_mapping_slow(), extended_system_mapping::nhc_to_shell_mapping(), qs_linres_nmr_utils::nmr_env_cleanup(), qs_linres_nmr_utils::nmr_env_init(), qs_linres_nmr_shift::nmr_shift(), qs_linres_nmr_shift::nmr_shift_print(), pint_normalmode::normalmode_env_create(), integrator::npt_i(), atom_utils::numpot_matrix(), integrator::nve_respa(), integrator::nvt(), integrator::nvt_adiabatic(), lri_environment_methods::ocontract(), hfx_load_balance_methods::optimize_distribution(), qs_loc_methods::optimize_loc_pipek(), shell_opt::optimize_shell_core(), ai_oneelectron::os_3center(), qs_ot_types::ot_readwrite_input(), qs_ot_scf::ot_scf_init(), qs_ot_scf::ot_scf_mini(), xc_perdew86::p86_lda_eval(), qs_p_env_methods::p_env_create(), qs_p_env_methods::p_env_psi0_changed(), qs_p_env_types::p_env_release(), qs_p_sparse_psi::p_proj_create(), qs_p_sparse_psi::p_proj_release(), qs_p_sparse_psi::p_proj_restrain_f(), qs_p_sparse_psi::p_proj_transfer_blacs_to_f(), qs_operators_ao::p_xyz_ao(), xc_pade::pade_lda(), xc_pade::pade_lda_pw_eval(), pair_potential_types::pair_potential_bmhft_create(), pair_potential_types::pair_potential_bmhft_release(), pair_potential_types::pair_potential_bmhftd_create(), pair_potential_types::pair_potential_bmhftd_release(), pair_potential_types::pair_potential_buck4r_create(), pair_potential_types::pair_potential_buck4r_release(), pair_potential_types::pair_potential_buckmo_create(), pair_potential_types::pair_potential_buckmo_release(), pair_potential_types::pair_potential_copy(), pair_potential_types::pair_potential_eam_create(), pair_potential_types::pair_potential_eam_release(), pair_potential_types::pair_potential_goodwin_create(), pair_potential_types::pair_potential_goodwin_release(), pair_potential_types::pair_potential_gp_clean(), pair_potential_types::pair_potential_gp_copy(), pair_potential_types::pair_potential_gp_create(), pair_potential_types::pair_potential_gp_release(), pair_potential_types::pair_potential_ipbv_create(), pair_potential_types::pair_potential_ipbv_release(), pair_potential_types::pair_potential_lj_create(), pair_potential_types::pair_potential_lj_release(), pair_potential_types::pair_potential_p_copy(), pair_potential_types::pair_potential_p_create(), pair_potential_types::pair_potential_p_release(), pair_potential_types::pair_potential_pp_create(), pair_potential_types::pair_potential_pp_release(), pair_potential_types::pair_potential_reallocate(), pair_potential_types::pair_potential_siepmann_create(), pair_potential_types::pair_potential_siepmann_release(), pair_potential_types::pair_potential_single_add(), pair_potential_types::pair_potential_single_copy(), pair_potential_types::pair_potential_single_create(), pair_potential_types::pair_potential_single_release(), pair_potential_types::pair_potential_tersoff_create(), pair_potential_types::pair_potential_tersoff_release(), pair_potential_types::pair_potential_williams_create(), pair_potential_types::pair_potential_williams_release(), hfx_types::parse_memory_section(), cp_parser_types::parser_create(), particle_list_types::particle_list_create(), lri_environment_methods::paw_potential(), xc_pbe::pbe_lda_eval(), xc_pbe::pbe_lsd_eval(), xc_perdew_wang::perdew_wang_lda_eval(), xc_perdew_wang::perdew_wang_lsd_eval(), qmmm_types::pgfs_release(), pint_methods::pint_create(), pint_gle::pint_gle_step(), pint_methods::pint_init_x(), pint_methods::pint_test(), pint_io::pint_write_centroids(), pint_io::pint_write_trajectory(), pme::pme_evaluate(), topology_amber::post_process_bends_info(), topology_amber::post_process_bonds_info(), colvar_types::post_process_colvar(), topology_amber::post_process_LJ_info(), topology_amber::post_process_torsions_info(), atom_utils::potential_analytic(), atom_utils::potential_numeric(), ai_overlap_ppl::ppl_integral(), topology_types::pre_read_topology(), cp_ddapc_methods::prep_g_dot_rvec_sin_cos(), qs_resp::print_fitting_points(), qs_scf_post_gpw::project_function_a(), qs_scf_post_gpw::project_function_b(), rt_propagation_methods::propagate_cn_or_em(), ps_wavelet_types::ps_wavelet_create(), topology_psf::psf_post_process(), cp_result_methods::put_result_r1(), cp_result_methods::put_result_r2(), qs_rho0_ggrid::put_rho0_on_grid(), pw_types::pw_create(), pw_env_methods::pw_env_create(), pw_env_methods::pw_env_rebuild(), pw_poisson_types::pw_green_create(), pw_poisson_types::pw_green_release(), pw_grids::pw_grid_create(), qmmm_pw_grid::pw_grid_create_copy_no_pbc(), pw_grid_info::pw_grid_find_n(), pw_grid_info::pw_grid_init_setup(), pw_grid_info::pw_grid_n_from_cutoff(), pw_spline_utils::pw_nn_compose_r_no_pbc(), pw_spline_utils::pw_nn_compose_r_work(), pw_spline_utils::pw_nn_smear_g(), pw_poisson_types::pw_poisson_create(), pw_pool_types::pw_pool_create(), pw_pool_types::pw_pool_create_cr3d(), pw_pool_types::pw_pool_flush_cache(), pw_pool_types::pw_pool_release(), pw_pool_types::pw_pools_copy(), pw_pool_types::pw_pools_create_pws(), pw_pool_types::pw_pools_dealloc(), pw_spline_utils::pw_spline2_deriv_g(), pw_spline_utils::pw_spline2_evaluate_values_g(), pw_spline_utils::pw_spline2_interpolate_values_g(), pw_spline_utils::pw_spline3_deriv_g(), pw_spline_utils::pw_spline3_evaluate_values_g(), pw_spline_utils::pw_spline3_interpolate_values_g(), pw_spline_utils::pw_spline_precond_create(), realspace_grid_cube::pw_to_cube(), xc_perdew_zunger::pz_lda_eval(), xc_perdew_zunger::pz_lsd_eval(), qmmm_topology_util::qmmm_connectivity_control(), qmmm_topology_util::qmmm_coordinate_control(), qmmm_main::qmmm_create_force_env(), qmmm_main::qmmm_create_force_env_low(), qmmm_gpw_forces::qmmm_debug_forces(), qmmm_gpw_energy::qmmm_elec_with_gaussian_low(), qmmm_types::qmmm_env_mm_create(), qmmm_types::qmmm_env_qm_create(), qmmm_gpw_forces::qmmm_force_with_gaussian_low(), qmmm_gpw_forces::qmmm_forces(), qmmm_gpw_forces::qmmm_forces_with_gaussian(), qmmm_gpw_forces::qmmm_forces_with_gaussian_LG(), qmmm_gpw_forces::qmmm_forces_with_gaussian_LR(), qmmm_gaussian_init::qmmm_gaussian_initialize(), qmmm_init::qmmm_init_gaussian_type(), qmmm_per_elpot::qmmm_per_potential_init(), qmmm_elpot::qmmm_potential_init(), qmmm_pw_grid::qmmm_pw_grid_init(), qmmm_main::qmmm_update_force_mixing_env_low(), qs_charges_types::qs_charges_create(), cp_control_types::qs_control_create(), cp_control_types::qs_control_release(), qs_dftb_parameters::qs_dftb_param_init(), qs_diis::qs_diis_b_create(), qs_dispersion_nonloc::qs_dispersion_nonloc_init(), qs_dispersion_pairpot::qs_dispersion_pairpot_init(), qs_electric_field_gradient::qs_efg_calc(), qs_efield_berry::qs_efield_integrals(), qs_efield_berry::qs_efield_mo_derivatives(), qs_scf_post_gpw::qs_elf_calc(), qs_environment_types::qs_env_create(), qs_environment_methods::qs_env_rebuild_pw_env(), qs_epr_hyp::qs_epr_hyp_calc(), qs_force::qs_forces(), qs_environment::qs_init(), qs_environment::qs_init_subsys(), qs_ks_methods::qs_ks_create(), cp_ddapc::qs_ks_ddapc(), qs_ks_qmmm_methods::qs_ks_qmmm_create(), qs_ks_scp_methods::qs_ks_scp_create(), qs_ks_scp_methods::qs_ks_scp_update(), qs_loc_methods::qs_loc_driver(), qs_loc_types::qs_loc_env_create(), qs_loc_types::qs_loc_env_destroy(), qs_loc_utils::qs_loc_env_init(), qs_moments::qs_moment_berry_phase(), qs_moments::qs_moment_locop(), qs_ot_types::qs_ot_allocate(), qs_ot_types::qs_ot_destroy(), qs_ot::qs_ot_new_preconditioner(), qs_ot::qs_ot_ref_lwdn(), qs_ks_methods::qs_potential_allocate(), qs_ks_methods::qs_potential_create(), qs_rho_methods::qs_rho_rebuild(), qs_rho_types::qs_rho_release(), qs_dispersion_pairpot::qs_scaling_dftd3(), qs_dispersion_pairpot::qs_scaling_init(), qs_scf_post_gpw::qs_scf_post_elf(), tamc_run::qs_tamc(), qs_vxc::qs_vxc_create(), constraint_clv::rattle_con_eval(), topology_amber::rdparm_amber_8(), force_fields_input::read_apol_section(), atomic_kind_types::read_atomic_kind(), atoms_input::read_atoms_input(), force_fields_input::read_b4_section(), atom_types::read_basis_set(), force_fields_input::read_bends_section(), force_fields_input::read_bonds_section(), cell_types::read_cell(), cell_types::read_cell_from_external_file(), topology_input::read_constraints_section(), topology_cif::read_coordinate_cif(), topology_amber::read_coordinate_crd(), topology_gromos::read_coordinate_g96(), topology_xtl::read_coordinate_xtl(), cp_control_utils::read_dft_control(), cp_control_utils::read_efield_sections(), force_fields_ext::read_force_field_gromos(), force_fields_input::read_force_field_section1(), colvar_methods::read_frames(), external_potential_types::read_gth_potential(), atom_types::read_gth_potential(), qs_loc_utils::read_loc_section(), cp_control_utils::read_mgrid_section(), qmmm_gaussian_input::read_mm_potential(), qs_mo_types::read_mos_restart_low(), mp2_setup::read_mp2_section(), neb_io::read_neb_section(), cp_control_utils::read_qs_section(), parallel_rng_types::read_rng_stream(), cp_control_utils::read_rtp_section(), atoms_input::read_shell_coord_input(), scf_control_types::read_smear_section(), topology_gromos::read_topology_gromos(), topology_psf::read_topology_psf(), force_fields_input::read_ubs_section(), xas_control::read_xas_control(), reallocate_charge_type(), integrator::reftraj(), rel_control_types::rel_c_create(), rel_control_types::rel_c_release(), atom_types::release_atom_basis(), atom_types::release_atom_orbs(), atom_types::release_atom_type(), averages_types::release_averages(), barostat_types::release_barostat_type(), cp_parser_buffer_types::release_buffer_type(), k290::release_csym_type(), force_fields_util::release_FF_missing_par(), cp_parser_ilist_types::release_ilist_type(), cp_parser_inpp_types::release_inpp_type(), constraint_fxd::release_local_fixd_list(), md_ener_types::release_md_ener(), molsym::release_molsym(), release_multi_type(), multipole_types::release_multipole_type(), atom_types::release_opgrid(), atom_types::release_opmat(), reftraj_types::release_reftraj(), sap_kind_types::release_sap_int(), simpar_types::release_simpar_type(), cp_parser_status_types::release_status_type(), thermal_region_types::release_thermal_regions(), thermostat_types::release_thermostat_info(), thermostat_types::release_thermostat_type(), thermostat_types::release_thermostats(), k290::remove(), dimer_methods::remove_rot_transl_component(), topology_util::reorder_list_array(), topology_util::reorder_list_array_low(), topology_util::reorder_structure1d(), topology_util::reorder_structure2d(), neb_utils::reorient_images(), replica_methods::rep_env_calc_e_f_int(), replica_types::rep_env_create(), replica_methods::rep_env_init_low(), replica_types::rep_env_release(), replica_methods::rep_env_test(), replica_types::rep_envs_add_rep_env(), replica_types::rep_envs_rm_rep_env(), neb_utils::reparametrize_images(), mp2_ri_gpw::replicate_iaK_2intgroup(), mp2_gpw::replicate_mat_to_subgroup(), qs_resp::resp_fit(), mode_selective::rest_guess(), metadynamics_utils::restart_hills(), qmmm_image_charge::restart_image_matrix(), preconditioner::restart_preconditioner(), restraint::restraint_control(), cp_ddapc_forces::restraint_functional_force(), cp_ddapc_util::restraint_functional_potential(), qs_rho0_ggrid::rho0_s_grid_create(), lri_environment_methods::ricontract(), colvar_methods::ring_puckering_colvar(), qs_scf_block_davidson::ritz_coefficients(), rmsd::rmsd3(), semi_empirical_int_utils::rot_2el_2c_first(), motion_utils::rot_ana(), semi_empirical_int_utils::rotmat(), rpa_ri_gpw::rpa_ri_compute_en(), colvar_methods::rpath_colvar(), colvar_methods::rpath_dist_rmsd(), colvar_methods::rpath_rmsd(), qs_operators_ao::rRc_xyz_ao(), qs_operators_ao::rRc_xyz_der_ao(), realspace_grid_types::rs_grid_create(), realspace_grid_types::rs_grid_create_descriptor(), realspace_grid_types::rs_grid_release(), realspace_grid_types::rs_grid_release_descriptor(), realspace_grid_types::rs_pw_transfer_distributed(), realspace_grid_types::rs_pw_transfer_replicated(), ps_wavelet_types::RS_z_slice_distribution(), rt_propagation_types::rt_prop_create(), rt_propagation::rt_prop_setup(), rtp_admm_methods::rtp_fit_mo_coeffs_none(), rt_propagation_types::rtp_history_create(), rt_propagation_types::rtp_history_release(), cp_control_types::s2_control_create(), rt_propagation_methods::s_matrices_create(), sap_kind_types::sap_sort(), semi_empirical_par_utils::sc_param_low(), hfx_communication::scale_and_add_fock_to_ks_matrix(), scf_control_types::scf_c_create(), scf_control_types::scf_c_release(), qs_scf::scf_env_check_i_alloc(), qs_scf_post_dftb::scf_post_calculation_dftb(), cp_control_types::scp_control_create(), scptb_ks_matrix::scp_coulomb(), scp_environment::scp_dft_init(), scp_environment_types::scp_env_create(), scp_dispersion::scp_nddo_dispersion(), scp_environment::scp_nddo_init(), scp_rho_methods::scp_rho_create(), scp_rho_types::scp_rho_release(), scp_rspw_methods::scp_rspw_create(), scptb_types::scp_vector_create(), scptb_types::scp_vector_release(), cp_control_types::scptb_control_create(), scptb_core_interactions::scptb_core_interaction(), scptb_parameters::scptb_default_parameter(), scptb_utils::scptb_global_parameter_broadcast(), scptb_utils::scptb_parameter_broadcast(), se_ga_tools::se_allocate_local_ga(), cp_control_types::se_control_create(), se_core_core::se_core_core_interaction(), se_ga_tools::se_deallocate_local_ga(), se_ga_tools::se_ga_allocate_local_1(), se_ga_tools::se_ga_allocate_local_2(), se_ga_tools::se_ga_deallocate_local_1(), se_ga_tools::se_ga_deallocate_local_2(), se_ga_tools::se_ga_diag_add(), input_section_types::section_add_keyword(), input_section_types::section_add_subsection(), input_section_types::section_create(), input_cp2k_restarts::section_neb_coord_val_set(), input_section_types::section_vals_add_values(), input_section_types::section_vals_create(), input_section_types::section_vals_remove_values(), input_section_types::section_vals_val_set(), input_cp2k_restarts::section_velocity_val_set(), mode_selective::select_vector(), semi_empirical_expns3_methods::semi_empirical_expns3_setup(), semi_empirical_mpole_methods::semi_empirical_mpole_p_setup(), semi_empirical_store_int_types::semi_empirical_si_create(), semi_empirical_store_int_types::semi_empirical_si_release(), qmmm_init::set_add_set_type(), atomic_kind_types::set_atomic_kind(), hfx_ri_gemopt::set_geminfo(), qs_loc_utils::set_loc_centers(), qs_loc_utils::set_loc_wfn_lists(), qmmm_gaussian_input::set_mm_potential_erf(), qmmm_gaussian_input::set_mm_potential_swave(), qs_mo_types::set_mo_occupation_1(), qs_mo_types::set_mo_occupation_3(), qs_mo_types::set_mo_set(), pair_potential::set_potparm_index(), pw_grids::set_pw_grid_info(), qs_loc_types::set_qs_loc_env(), semi_empirical_par_utils::setup_1c_2el_int(), extended_system_mapping::setup_adiabatic_thermostat(), thermostat_utils::setup_adiabatic_thermostat_info(), scp_coeff_types::setup_aux_coeff(), semi_empirical_expns3_methods::setup_c3_coeff(), topology::setup_cell_muc(), topology_constraint_util::setup_colv_list(), topology_coordinate_util::setup_exclusion_list(), topology_util::setup_graph(), topology_util::setup_graph_set(), qmmm_init::setup_image_atom_list(), topology_constraint_util::setup_lcolv(), topology_constraint_util::setup_lg3x3(), topology_constraint_util::setup_lg4x6(), qs_dftb_matrices::setup_matrices(), extended_system_mapping::setup_nhc_thermostat(), qmmm_init::setup_origin_mm_cell(), qmmm_init::setup_qm_atom_list(), qmmm_init::setup_qmmm_links(), qmmm_init::setup_qmmm_vars_qm(), manybody_siepmann::setup_siepmann_arrays(), manybody_tersoff::setup_tersoff_arrays(), md_vel_utils::setup_velocities(), shell_potential_types::shell_create(), shell_potential_types::shell_p_create(), qs_ks_methods::sic_explicit_orbitals(), cp_ddapc_forces::solvation_ddapc_force(), cp_ddapc_methods::solvation_ddapc_pot(), fist_neighbor_lists::sort_neighbor_lists(), splines_types::spline_data_copy(), splines_types::spline_data_create(), splines_types::spline_data_p_copy(), splines_types::spline_env_create(), pair_potential::spline_nonbond_control(), spme::spme_evaluate(), k290::sppt2(), pint_staging::staging_calc_uf_h(), pint_staging::staging_env_create(), pint_staging::staging_f2uf(), pint_staging::staging_init_masses(), pint_staging::staging_u2x(), semi_empirical_int_utils::store_2el_2c_diag(), force_fields_all::store_FF_missing_par(), ep_methods::stupid_solve(), qs_ks_methods::sum_up_and_integrate(), ps_wavelet_kernel::Surfaces_Kernel(), statistical_methods::sw_test(), metadynamics_utils::synchronize_multiple_walkers(), scptb_ks_matrix::tb_coulomb(), cp_control_types::tddfpt_control_create(), cp_control_types::tddfpt_control_release(), molsym::tensor(), statistical_methods::tests(), xc_tfw::tfw_lda_eval(), xc_tfw::tfw_lsd_eval(), thermostat_mapping::thermostat_mapping_region(), thermostat_mapping::thermostat_mapping_region_low(), topology_connectivity_util::topology_connectivity_pack(), topology_constraint_util::topology_constraint_pack(), topology_coordinate_util::topology_coordinate_pack(), topology_generate_util::topology_generate_bend(), topology_generate_util::topology_generate_bond(), topology_generate_util::topology_generate_dihe(), topology_generate_util::topology_generate_impr(), topology_generate_util::topology_generate_molecule(), topology_generate_util::topology_generate_molname(), topology_generate_util::topology_generate_onfo(), topology_util::topology_molecules_check(), topology_util::topology_reorder_atoms(), topology_util::topology_set_atm_mass(), force_field_types::torsion_kind_dealloc_ref(), xc_tpss::tpss_lda_eval(), xc_tpss::tpss_lsd_eval(), mp2_direct_method::transform_occupied_orbitals_second(), mp2_direct_method::transform_occupied_orbitals_second_big(), mp2_direct_method::transform_virtual_orbitals_and_accumulate(), mp2_direct_method::transform_virtual_orbitals_and_accumulate_ABcase(), colvar_methods::u_colvar(), force_field_types::ub_kind_dealloc_ref(), free_energy_methods::ui_check_convergence(), input_cp2k_restarts::update_cell_section(), constraint_clv::update_con_colv(), integrator_utils::update_dealloc_tmp(), dimer_utils::update_dimer_vec(), input_cp2k_restarts::update_dipoles_section(), input_cp2k_restarts::update_motion_helium(), input_cp2k_restarts::update_qmmm(), input_cp2k_restarts::update_quadrupoles_section(), input_cp2k_restarts::update_rng_particle(), input_val_types::val_create(), input_parsing::val_create_parsing(), input_val_types::val_duplicate(), semi_empirical_par_utils::valence_electrons(), vibrational_analysis::vb_anal(), qs_dispersion_nonloc::vdW_energy(), thermostat_utils::vel_rescale_particles(), thermostat_utils::vel_rescale_shells(), hartree_local_methods::Vh_1c_gg_integrals(), virial_types::virial_release(), qs_electric_field_gradient::vlimit_atom(), ai_geminals::vrr(), xc_vwn::vwn_lda_eval(), xc_vwn::vwn_lsd_eval(), qs_loc_molecules::wfc_to_molecule(), qs_wf_history_methods::wfi_change_memory_depth(), qs_wf_history_methods::wfi_create(), qs_wf_history_methods::wfs_create(), qs_wf_history_methods::wfs_duplicate_snapshot(), qs_wf_history_methods::wfs_update(), qs_dispersion_pairpot::write_dispersion(), cp_dbcsr_output::write_fm_with_basis_info(), cp_dbcsr_output::write_matrix_sym(), qs_mo_types::write_mo_set_low(), qs_mo_types::write_mo_set_to_output_unit(), qs_neighbor_lists::write_neighbor_distribution(), particle_types::write_particle_coordinates(), particle_types::write_particle_distances(), particle_types::write_structure_data(), cp_symmetry::write_symmetry(), kg_environment::write_to_file(), topology_psf::write_topology_psf(), motion_utils::write_trajectory(), cp2k_runs::write_xml_file(), xas_methods::xas(), xas_control::xas_control_create(), xas_control::xas_control_release(), xas_env_types::xas_env_create(), xas_methods::xas_env_init(), xas_env_types::xas_env_release(), xas_methods::xas_print_cubes(), xas_restart::xas_read_restart(), xc_xbecke88::xb88_lda_eval(), xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_lda_eval(), xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_lsd_eval(), xc_xbecke88_long_range::xb88_lr_lda_eval(), xc_xbecke88_long_range::xb88_lr_lsd_eval(), xc_xbecke88::xb88_lsd_eval(), xc_xbecke_roussel::xbecke_roussel_lda_eval(), xc_xbecke_roussel::xbecke_roussel_lsd_eval(), xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lda_eval(), xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lsd_eval(), xc_atom::xc_2nd_deriv_of_r(), xc::xc_calc_2nd_deriv(), xc_derivative_types::xc_derivative_create(), xc_derivative_types::xc_derivative_release(), xc_derivative_set_types::xc_dset_create(), xc_derivative_set_types::xc_dset_release(), xc::xc_prep_2nd_deriv(), xc_rho_set_types::xc_rho_set_create(), xc_rho_set_types::xc_rho_set_update(), xc::xc_vxc_pw_create(), xc::xc_vxc_pw_create_test_lsd(), xc_exchange_gga::xgga_eval(), xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lda_eval(), xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lsd_eval(), xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_eval(), xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lsd_eval(), xray_diffraction::xray_diffraction_spectrum(), xc_xwpbe::xwpbe_lda_eval(), and xc_xwpbe::xwpbe_lsd_eval().
| #define CPPostconditionNoErr | ( | cond, | |
| level, | |||
| routineN | |||
| ) | IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineN ,__LINE__) |
Definition at line 124 of file cp_common_uses.h.
Referenced by f77_interface::init_cp2k().
| #define CPPostconditionNoFail | ( | cond, | |
| level, | |||
| routineP, | |||
| error | |||
| ) | IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error) |
Definition at line 116 of file cp_common_uses.h.
Referenced by pw_spline_utils::add_coarse2fine(), pw_spline_utils::add_fine2coarse(), qs_resp::add_restraints_and_constraints(), qmmm_types::add_set_release(), cp_control_types::admm_control_release(), qs_linres_methods::apply_op_2(), atomic_kind_list_types::atomic_kind_list_create(), atomic_kind_list_types::atomic_kind_list_release(), scp_coeff_types::aux_coeff_release(), scp_coeff_types::aux_coeff_set_release(), xc_b97::b97_lda_eval(), xc_b97::b97_lsd_eval(), qs_block_davidson_types::block_davidson_env_create(), qs_block_davidson_types::block_davidson_release(), gauss_colloc::calc_max_r2(), qs_resp::calc_resp_matrix_nonper(), qs_resp::calc_resp_matrix_periodic(), qmmm_image_charge::calculate_image_matrix(), cell_types::cell_release(), qs_scf::cleanup_scf_loop(), cp2k_runs::cp2k_run(), cp_array_i_utils::cp_2d_i_guarantee_size(), cp_array_logical_utils::cp_2d_logical_guarantee_size(), cp_array_r_utils::cp_2d_r_guarantee_size(), cp_blacs_env::cp_blacs_env_release(), cp_para_env::cp_cart_release(), cp_ddapc_types::cp_ddapc_ewald_release(), cp_lbfgs_optimizer_gopt::cp_opt_gopt_release(), cp_subsys_types::cp_subsys_release(), cp_units::cp_unit_release(), cp_units::cp_unit_set_release(), cp_control_types::dft_control_release(), cp_control_types::dftb_control_release(), dg_types::dg_create(), dg_types::dg_release(), dg_rho0_types::dg_rho0_create(), dg_rho0_types::dg_rho0_release(), qs_scf_types::diag_subspace_env_create(), qs_scf_types::diag_subspace_env_release(), distribution_1d_types::distribution_1d_build_gdist(), distribution_1d_types::distribution_1d_destroy_gdist(), distribution_1d_types::distribution_1d_release(), distribution_1d_types::distribution_1d_sort_list(), distribution_2d_types::distribution_2d_build_gdist(), distribution_2d_types::distribution_2d_destroy_gdist(), distribution_2d_types::distribution_2d_get(), distribution_2d_types::distribution_2d_release(), mc_run::do_mon_car(), eip_silicon::eip_bazant(), eip_environment_types::eip_env_release(), eip_silicon::eip_lenosky(), ep_methods::ep_env_calc_e0(), ep_types::ep_env_release(), ep_types::ep_envs_add_ep_env(), ep_types::ep_envs_rm_ep_env(), ep_types::ep_force_release(), qs_linres_epr_ownutils::epr_g_so(), qs_linres_epr_ownutils::epr_g_soo(), ewald_spline_util::eval_pw_TabLR(), ewald_pw_methods::ewald_pw_grid_change(), ewald_pw_types::ewald_pw_init(), ewald_pw_types::ewald_pw_release(), farming_methods::farming_parse_input(), f77_interface::finalize_cp2k(), fist_environment_types::fist_env_release(), cp_fm_pool_types::fm_pool_give_back_fm_vect(), cp_fm_pool_types::fm_pools_dealloc(), cp_fm_pool_types::fm_pools_give_back_fm_vect(), force_env_methods::force_env_create(), force_env_types::force_env_release(), ga_environment_types::ga_env_release(), qs_resp::get_fitting_points(), global_types::globenv_release(), harris_force::harris_calc_nsc_force(), harris_functional::harris_energy_correction(), harris_energy_types::harris_energy_release(), harris_env_types::harris_env_release(), harris_force::harris_force_correction(), harris_force::harris_force_EVal(), harris_force_types::harris_force_release(), harris_force::harris_force_test_integral_vxc(), harris_force::harris_force_test_rho_core(), harris_force::harris_force_test_rho_elec(), hartree_local_types::hartree_local_release(), helium_methods::helium_create(), helium_methods::helium_release(), helium_methods::helium_set_solute_indices(), hfx_ri_methods::hfx_ri_env_create(), pw_poisson_types::influence_factor(), qs_resp::init_resp(), integrate_general_subpatch(), integrate_general_wings(), qs_linres_nmr_shift::interpolate_shift_pwgrid(), xc_ke_gga::ke_gga_lda_eval(), xc_ke_gga::ke_gga_lsd_eval(), input_keyword_types::keyword_release(), qs_kpp1_env_methods::kpp1_calc_k_p_p1(), qs_kpp1_env_methods::kpp1_did_change(), qs_kpp1_env_types::kpp1_release(), qs_scf_types::krylov_space_create(), qs_scf_types::krylov_space_release(), lgrid_types::lgrid_release(), qs_local_rho_types::local_rho_set_release(), lri_environment_types::lri_density_create(), lri_environment_types::lri_density_release(), lri_environment_types::lri_env_create(), lri_environment_types::lri_env_release(), xc_lyp_adiabatic::lyp_adiabatic_lda_eval(), xc_lyp_adiabatic::lyp_adiabatic_lsd_eval(), xc_lyp::lyp_lda_eval(), xc_lyp::lyp_lsd_eval(), mc_environment_types::mc_env_create(), mc_environment_types::mc_env_release(), qs_density_mixing_types::mixing_storage_create(), qs_density_mixing_types::mixing_storage_release(), mol_kind_new_list_types::mol_kind_new_list_create(), mol_kind_new_list_types::mol_kind_new_list_release(), mol_new_list_types::mol_new_list_create(), mol_new_list_types::mol_new_list_release(), mp2_gpw::mp2_gpw_main(), qs_matrix_pools::mpools_release(), dft_plus_u::mulliken_charges(), population_analyses::mulliken_population_analysis(), pint_normalmode::normalmode_release(), hfx_ri_methods::optimize_ri_coeff(), xc_perdew86::p86_lda_eval(), qs_p_sparse_psi::p_proj_restrain_f(), qs_p_sparse_psi::p_proj_transfer_blacs_to_f(), cp_parser_types::parser_release(), particle_list_types::particle_list_create(), particle_list_types::particle_list_release(), xc_pbe::pbe_lda_eval(), xc_pbe::pbe_lsd_eval(), xc_perdew_wang::perdew_wang_lda_eval(), xc_perdew_wang::perdew_wang_lsd_eval(), pint_methods::pint_release(), d3_poly::poly_affine_t3(), d3_poly::poly_affine_t3t(), d3_poly::poly_eval2(), d3_poly::poly_eval3(), d3_poly::poly_p_eval2(), d3_poly::poly_p_eval3(), d3_poly::poly_padd_uneval2(), d3_poly::poly_padd_uneval3(), qs_resp::print_fitting_points(), pw_env_methods::pw_env_rebuild(), pw_env_types::pw_env_release(), pw_grids::pw_grid_release(), pw_spline_utils::pw_nn_compose_r_no_pbc(), pw_spline_utils::pw_nn_compose_r_work(), pw_spline_utils::pw_nn_smear_g(), pw_poisson_types::pw_poisson_release(), pw_pool_types::pw_pool_give_back_cr3d(), pw_pool_types::pw_pools_give_back_pws(), pw_spline_utils::pw_prolongate_s3(), pw_types::pw_release(), pw_spline_utils::pw_spline2_deriv_g(), pw_spline_utils::pw_spline2_evaluate_values_g(), pw_spline_utils::pw_spline2_interpolate_values_g(), pw_spline_utils::pw_spline3_deriv_g(), pw_spline_utils::pw_spline3_evaluate_values_g(), pw_spline_utils::pw_spline3_interpolate_values_g(), pw_spline_utils::pw_spline_precond_release(), xc_perdew_zunger::pz_lda_eval(), xc_perdew_zunger::pz_lsd_eval(), qmmm_main::qmmm_create_force_env_low(), qmmm_types::qmmm_env_mm_release(), qmmm_types::qmmm_env_qm_release(), qmmm_types::qmmm_image_charge_dealloc(), qmmm_types::qmmm_links_dealloc(), qmmm_types::qmmm_per_pot_type_dealloc(), qmmm_types::qmmm_pot_type_dealloc(), qs_charges_types::qs_charges_release(), qs_dftb_types::qs_dftb_pairpot_create(), qs_dftb_types::qs_dftb_pairpot_release(), qs_diis_types::qs_diis_b_release(), qs_electric_field_gradient::qs_efg_calc(), qs_environment_methods::qs_env_rebuild_pw_env(), qs_environment_types::qs_env_release(), qs_force::qs_forces(), qs_ks_qmmm_types::qs_ks_qmmm_release(), qs_ks_types::qs_ks_release(), qs_ks_scp_types::qs_ks_scp_release(), qs_ks_scp_methods::qs_ks_scp_update(), qs_rho_methods::qs_rho_rebuild(), tamc_run::qs_tamc(), qs_vxc::qs_vxc_create(), replica_types::rep_env_release(), replica_methods::rep_env_test(), replica_types::rep_envs_add_rep_env(), replica_types::rep_envs_rm_rep_env(), qs_resp::resp_dealloc(), qs_resp::resp_fit(), preconditioner::restart_preconditioner(), qs_rho0_ggrid::rho0_s_grid_create(), hfx_ri_methods::ri_energy_potential(), ri_environment_types::ri_env_create(), ri_environment_types::ri_env_release(), ri_environment_types::ri_vector_create(), ri_environment_types::ri_vector_release(), realspace_grid_types::rs_grid_release(), realspace_grid_types::rs_grid_release_descriptor(), qs_scf::scf_env_cleanup(), qs_scf_types::scf_env_create(), qs_scf_types::scf_env_release(), cp_control_types::scp_control_release(), scp_environment_types::scp_env_release(), scp_rho_methods::scp_rho_create(), scp_rho_types::scp_rho_release(), scp_rspw_types::scp_rspw_release(), cp_control_types::scptb_control_release(), cp_control_types::se_control_release(), input_section_types::section_add_keyword(), input_section_types::section_add_subsection(), input_section_types::section_release(), input_section_types::section_vals_add_values(), input_section_types::section_vals_release(), input_section_types::section_vals_remove_values(), shell_potential_types::shell_p_release(), shell_potential_types::shell_release(), splines_types::spline_data_release(), splines_types::spline_env_release(), pint_staging::staging_release(), xc_derivative_desc::standardize_derivative_desc(), qs_ks_methods::sum_up_and_integrate(), xc_tfw::tfw_lda_eval(), xc_tfw::tfw_lsd_eval(), xc_tpss::tpss_lda_eval(), xc_tpss::tpss_lsd_eval(), input_val_types::val_release(), virial_types::virial_create(), xc_vwn::vwn_lda_eval(), xc_vwn::vwn_lsd_eval(), qs_wf_history_methods::wfi_change_memory_depth(), qs_wf_history_types::wfi_release(), qs_wf_history_types::wfs_release(), qs_wf_history_methods::wfs_update(), xc_xbecke88::xb88_lda_eval(), xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_lda_eval(), xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_lsd_eval(), xc_xbecke88_long_range::xb88_lr_lda_eval(), xc_xbecke88_long_range::xb88_lr_lsd_eval(), xc_xbecke88::xb88_lsd_eval(), xc_xbecke_roussel::xbecke_roussel_lda_eval(), xc_xbecke_roussel::xbecke_roussel_lsd_eval(), xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lda_eval(), xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lsd_eval(), xc_derivative_types::xc_derivative_release(), xc_rho_set_types::xc_rho_set_release(), xc_exchange_gga::xgga_eval(), xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lda_eval(), xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lsd_eval(), xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_eval(), xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lsd_eval(), xc_xwpbe::xwpbe_lda_eval(), and xc_xwpbe::xwpbe_lsd_eval().
| #define CPPrecondition | ( | cond, | |
| level, | |||
| routineP, | |||
| error, | |||
| failure | |||
| ) | IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error,failure) |
| #define CPPreconditionNoErr | ( | cond, | |
| level, | |||
| routineN | |||
| ) | IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineN,__LINE__) |
Definition at line 122 of file cp_common_uses.h.
| #define CPPreconditionNoFail | ( | cond, | |
| level, | |||
| routineP, | |||
| error | |||
| ) | IF(.NOT.(cond))CALL cp_a_l(0==1,level,routineP,__LINE__,error) |
Definition at line 114 of file cp_common_uses.h.
Referenced by atomic_kind_list_types::atomic_kind_list_create(), scp_coeff_types::aux_coeff_release(), scp_coeff_types::aux_coeff_set_release(), scp_coeff_types::aux_coeff_set_retain(), cell_opt_types::cell_opt_env_release(), cell_opt_types::cell_opt_env_retain(), cell_types::cell_release(), cell_types::cell_retain(), cp_ddapc_types::cp_ddapc_release(), cp_ddapc_types::cp_ddapc_retain(), cp_lbfgs_optimizer_gopt::cp_opt_gopt_release(), cp_lbfgs_optimizer_gopt::cp_opt_gopt_retain(), cp_linked_list_xc_deriv::cp_sll_deriv_less_q(), cp_subsys_types::cp_subsys_release(), cp_subsys_types::cp_subsys_retain(), cp_units::cp_unit_release(), cp_units::cp_unit_retain(), cp_control_types::dft_control_release(), cp_control_types::dft_control_retain(), dg_types::dg_release(), dg_types::dg_retain(), dg_rho0_types::dg_rho0_release(), dg_rho0_types::dg_rho0_retain(), qs_scf_types::diag_subspace_env_release(), dimer_types::dimer_env_release(), dimer_types::dimer_env_retain(), distribution_1d_types::distribution_1d_release(), distribution_1d_types::distribution_1d_retain(), distribution_2d_types::distribution_2d_retain(), input_enumeration_types::enum_release(), input_enumeration_types::enum_retain(), free_energy_types::fe_env_create(), cp_fm_pool_types::fm_pool_give_back_fm(), force_env_types::force_env_get(), force_env_types::force_env_release(), force_env_types::force_env_retain(), gopt_f_types::gopt_f_release(), gopt_f_types::gopt_f_retain(), gopt_param_types::gopt_param_release(), gopt_param_types::gopt_param_retain(), input_keyword_types::keyword_release(), input_keyword_types::keyword_retain(), lgrid_types::lgrid_allocate_grid(), lri_environment_types::lri_basis_init(), mc_environment_types::mc_env_release(), mc_environment_types::mc_env_retain(), metadynamics_types::meta_env_release(), metadynamics_types::meta_env_retain(), metadynamics_utils::metadyn_read(), qs_density_mixing_types::mixing_storage_release(), mol_kind_new_list_types::mol_kind_new_list_create(), mol_new_list_types::mol_new_list_create(), qs_matrix_pools::mpools_release(), qs_matrix_pools::mpools_retain(), ep_methods::p_env_write_ep_matrix(), cp_parser_types::parser_release(), cp_parser_types::parser_retain(), particle_list_types::particle_list_create(), d3_poly::poly_affine_t3(), d3_poly::poly_affine_t3t(), d3_poly::poly_derive3(), d3_poly::poly_eval1(), d3_poly::poly_eval2(), d3_poly::poly_eval3(), d3_poly::poly_mult1(), d3_poly::poly_mult2(), d3_poly::poly_mult3(), d3_poly::poly_p_eval2(), d3_poly::poly_p_eval3(), d3_poly::poly_padd_uneval2(), d3_poly::poly_padd_uneval3(), d3_poly::poly_random(), pw_types::pw_create(), pw_grids::pw_grid_release(), pw_grids::pw_grid_retain(), pw_poisson_types::pw_poisson_retain(), pw_types::pw_release(), pw_types::pw_retain(), pw_spline_utils::pw_spline_precond_release(), pw_spline_utils::pw_spline_precond_retain(), qmmm_types::qmmm_env_mm_release(), qmmm_types::qmmm_env_mm_retain(), qmmm_types::qmmm_env_qm_release(), qmmm_types::qmmm_env_qm_retain(), qs_diis_types::qs_diis_b_release(), qs_diis_types::qs_diis_b_retain(), qs_ks_methods::qs_ks_create(), qs_ks_qmmm_methods::qs_ks_qmmm_create(), qs_ks_scp_methods::qs_ks_scp_create(), qs_loc_types::qs_loc_env_release(), qs_loc_types::qs_loc_env_retain(), multipole_types::retain_multipole_type(), ri_environment_types::ri_env_release(), ri_environment_types::ri_env_retain(), realspace_grid_types::rs_grid_release(), realspace_grid_types::rs_grid_release_descriptor(), realspace_grid_types::rs_grid_retain(), realspace_grid_types::rs_grid_retain_descriptor(), qs_scf_types::scf_env_release(), input_section_types::section_release(), input_section_types::section_retain(), input_section_types::section_vals_release(), input_section_types::section_vals_retain(), ep_methods::stupid_solve(), input_val_types::val_release(), input_val_types::val_retain(), virial_types::virial_release(), virial_types::virial_retain(), qs_wf_history_types::wfi_release(), qs_wf_history_types::wfs_release(), xas_env_types::xas_env_release(), xc_derivative_types::xc_derivative_retain(), xc_derivative_set_types::xc_dset_retain(), xc_rho_set_types::xc_rho_set_release(), and xc_rho_set_types::xc_rho_set_retain().
| #define CPSourceFileRef __FILE__ |
| ! Common use statements and preprocessor macros ! should be included in the use statements USE cp_log_handling USE cp_error_handling ! The following macros are here to facilitate the use of error handling ! proposed in cp_error_handling ! they assume at least use cp_a_l |
Definition at line 13 of file cp_common_uses.h.
| ! Common use statements and preprocessor macros ! should be included in the use statements USE cp_log_handling USE cp_error_handling ! The following macros are here to facilitate the use of error handling ! proposed in cp_error_handling ! they assume at least use cp_error_handling |
Definition at line 13 of file cp_common_uses.h.
| ! Common use statements and preprocessor macros ! should be included in the use statements USE cp_log_handling USE cp_error_handling ! The following macros are here to facilitate the use of error handling ! proposed in cp_error_handling ! they assume at least use cp_error_type ! and use cp_log_handling |
Definition at line 13 of file cp_common_uses.h.
| ! Common use statements and preprocessor macros ! should be included in the use statements USE cp_log_handling USE cp_error_handling ! The following macros are here to facilitate the use of error handling ! proposed in cp_error_handling ! they assume at least use cp_error_type ! and use error |
Definition at line 13 of file cp_common_uses.h.
Referenced by neb_opt_utils::accept_diis_step(), pw_spline_utils::add_coarse2fine(), pw_spline_utils::add_fine2coarse(), qs_resp::add_restraints_and_constraints(), qs_ks_atom::add_vhxca_forces(), qs_ks_atom::add_vhxca_to_ks(), thermostat_mapping::adiabatic_mapping_region(), thermostat_mapping::adiabatic_mapping_region_low(), thermostat_mapping::adiabatic_region_evaluate(), admm_methods::admm_calculate_density_matrix(), admm_methods::admm_fit_mo_coeffs(), admm_methods::admm_merge_ks_matrix(), admm_methods::admm_merge_mo_derivs(), al_system_dynamics::al_OU_step(), al_system_dynamics::al_particles(), al_system_mapping::al_to_particle_mapping(), qs_tddfpt_eigensolver::allocate_krylov_vectors(), qs_mo_types::allocate_mo_set(), qs_operators_ao::ang_mom(), preconditioner::apply_sparse_single(), thermostat_methods::apply_thermostat_particles(), thermostat_methods::apply_thermostat_shells(), qmmm_init::assign_mm_charges_and_radius(), k290::atftm1(), qs_neighbor_lists::atom2d_build(), atom_fit::atom_fit_basis(), atom_fit::atom_fit_pseudo(), atom_operators::atom_int_setup(), atomic_kind_list_types::atomic_kind_list_create(), scp_coeff_types::aux_coeff_set_create(), xc_b97::b97_lda_calc(), xc_b97::b97_lda_info(), xc_b97::b97_lsd_calc(), xc_b97::b97_lsd_info(), dbcsr_block_operations::block_add_on_diag_anytype(), admm_methods::blockify_density_matrix(), fist_nonbond_force::bonded_correct_gaussian(), core_ae::build_core_ae(), core_ppl::build_core_ppl(), core_ppnl::build_core_ppnl(), scp_delta_fock_matrix::build_delta_fock_matrix(), cp_ddapc_methods::build_der_A_matrix_rows(), qs_dftb_coulomb::build_dftb_coulomb(), qs_dftb_matrices::build_dftb_ks_matrix(), fist_neighbor_lists::build_fist_neighbor_lists(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), se_fock_matrix_exchange::build_fock_matrix_exchange(), qs_kinetic::build_kinetic_matrix(), qs_neighbor_lists::build_neighbor_lists(), fist_neighbor_lists::build_neighbor_lists(), qs_oce_methods::build_oce_block(), qs_oce_methods::build_oce_matrices(), qs_overlap::build_overlap_matrix(), qs_overlap::build_overlap_matrix_simple(), paw_proj_set_types::build_projector(), neb_utils::build_replica_coords(), scptb_ks_matrix::build_scptb_ks_matrix(), se_fock_matrix_mpi::build_se_fock_matrix(), se_fock_matrix_ga::build_se_fock_matrix(), se_fock_matrix_control::build_se_fock_matrix_control(), qmmm_se_energy::build_se_qmmm_matrix_low(), admm_methods::calc_aux_mo_derivs_none(), qmmm_image_charge::calc_image_coeff_gaussalgorithm(), qmmm_image_charge::calc_image_coeff_iterative(), admm_methods::calc_mixed_overlap_force(), hfx_screening_methods::calc_pair_dist_radii(), qs_resp::calc_resp_matrix_nonper(), qs_resp::calc_resp_matrix_periodic(), qs_vxc_atom::calc_rho_angular(), rpa_ri_gpw::calc_scaling_factor(), hfx_screening_methods::calc_screening_functions(), qs_vxc_atom::calc_tau_angular(), qs_ks_methods::calc_v_sic_rspace(), gauss_colloc::calcBox(), qs_initial_guess::calculate_atomic_block_dm(), atom_kind_orbitals::calculate_atomic_orbitals(), qs_dispersion_nonloc::calculate_dispersion_nonloc(), qs_collocate_density::calculate_drho_elec(), qs_core_energies::calculate_ecore_overlap(), qmmm_image_charge::calculate_image_pot(), qs_linres_atom_current::calculate_jrho_atom_ang(), qs_linres_atom_current::calculate_jrho_atom_coeff(), qs_linres_current::calculate_jrho_resp(), mp2_ri_gpw::calculate_Lmin1(), lri_environment_methods::calculate_lri_densities(), lri_environment_methods::calculate_lri_potential(), qs_initial_guess::calculate_mopac_dm(), qmmm_image_charge::calculate_potential_metal(), qs_pdos::calculate_projected_dos(), qs_rho0_methods::calculate_rho0_atom(), qs_rho_atom_methods::calculate_rho_atom(), qs_collocate_density::calculate_rho_elec(), xray_diffraction::calculate_rhotot_elec_gspace(), rtp_admm_methods::calculate_rtp_admm_density(), qs_collocate_density::calculate_wavefunction(), qs_loc_methods::centers_spreads_berry(), qs_loc_methods::centers_spreads_pipek(), cg_utils::cg_dbrent(), cg_utils::cg_linmin(), cg_utils::cg_mnbrak(), mc_moves::change_bond_angle(), mc_moves::change_bond_length(), mc_moves::change_dihedral(), shell_opt::check_shell_core_distance(), ewald_spline_util::check_spline_interp_TabLR(), rpa_ri_gpw::clenshaw_curtius_quad(), xas_methods::cls_calculate_spectrum(), hfx_load_balance_methods::collect_load_balance_info(), qs_collocate_density::collocate_pgf_product_rspace(), scp_density_methods::collocate_scp_density(), gauss_colloc::collocGauss(), gauss_colloc::collocGauss_safe(), gauss_colloc::collocGaussFlat(), averages_types::compute_averages(), md_conserved_quantities::compute_conserved_quantity(), thermostat_utils::compute_degrees_of_freedom(), dm_ls_scf_curvy::compute_direction_newton(), dm_ls_scf_methods::compute_matrix_preconditioner(), thermostat_utils::compute_nfree(), s_square_methods::compute_s_square(), bsse::conf_info_setup(), topology::connectivity_control(), topology_generate_util::connectivity_external_control(), molecular_states::construct_molecular_states(), wannier_states::construct_wannier_states(), neb_md_utils::control_vels_a(), semi_empirical_int_ana::corecore_el_ana(), cp_array_i_utils::cp_2d_i_guarantee_size(), cp_array_logical_utils::cp_2d_logical_guarantee_size(), cp_array_r_utils::cp_2d_r_guarantee_size(), cp_error_handling::cp_assert(), cell_opt::cp_cell_opt_low(), cp_cfm_basic_linalg::cp_cfm_gemm(), cp_cfm_types::cp_cfm_get_info(), cp_cfm_basic_linalg::cp_cfm_triangular_multiply(), cg_optimizer::cp_cg_main(), cp_dbcsr_cholesky::cp_dbcsr_cholesky_restore(), cp_dbcsr_operations::cp_dbcsr_copy_columns_hack(), cp_dbcsr_interface::cp_dbcsr_create_new(), cp_dbcsr_interface::cp_dbcsr_create_template(), cp_dbcsr_interface::cp_dbcsr_filter(), cp_dbcsr_operations::cp_dbcsr_from_fm(), cp_dbcsr_interface::cp_dbcsr_multiply_c(), cp_dbcsr_interface::cp_dbcsr_multiply_d(), cp_dbcsr_interface::cp_dbcsr_multiply_s(), cp_dbcsr_interface::cp_dbcsr_multiply_z(), cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t_native(), cp_dbcsr_interface::cp_dbcsr_replicate(), cp_dbcsr_diag::cp_dbcsr_syevx(), cp_dbcsr_interface::cp_dbcsr_transposed(), cp_dbcsr_interface::cp_dbcsr_work_create(), cp_dbcsr_output::cp_dbcsr_write_sparse_matrix(), cp_ddapc::cp_ddapc_apply_CD(), cp_ddapc::cp_ddapc_apply_RF(), cp_ddapc::cp_ddapc_apply_RS(), cp_ddapc_types::cp_ddapc_create(), cp_ddapc_types::cp_ddapc_ewald_create(), cp_eval_at(), dimer_methods::cp_eval_at_ts_low(), cp_fm_cholesky::cp_fm_cholesky_restore(), cp_fm_basic_linalg::cp_fm_gemm(), cp_fm_types::cp_fm_get_info(), cp_fm_types::cp_fm_get_submatrix(), cp_fm_types::cp_fm_set_submatrix(), cp_fm_struct::cp_fm_struct_create(), cp_fm_struct::cp_fm_struct_get(), cp_fm_basic_linalg::cp_fm_symm(), cp_fm_basic_linalg::cp_fm_triangular_multiply(), cp_fm_vect::cp_fm_vect_write(), geo_opt::cp_geo_opt_low(), cp_lbfgs_optimizer_gopt::cp_opt_gopt_bcast_res(), cp_lbfgs_optimizer_gopt::cp_opt_gopt_create(), cp_lbfgs_optimizer_gopt::cp_opt_gopt_get(), cp_lbfgs_optimizer_gopt::cp_opt_gopt_next(), cp_lbfgs_optimizer_gopt::cp_opt_gopt_step(), cp_para_env::cp_para_env_create(), cp_output_handling::cp_print_key_finished_output(), cp_output_handling::cp_print_key_generate_filename(), cp_output_handling::cp_print_key_log(), cp_output_handling::cp_print_key_section_create(), cp_output_handling::cp_print_key_should_output(), cp_output_handling::cp_print_key_unit_nr(), cp_linked_list_3d_r::cp_sll_3d_r_insert_ordered(), cp_linked_list_3d_r::cp_sll_3d_r_insert_ordered2(), cp_linked_list_char::cp_sll_char_insert_ordered(), cp_linked_list_char::cp_sll_char_insert_ordered2(), cp_linked_list_fm::cp_sll_fm_insert_ordered(), cp_linked_list_fm::cp_sll_fm_insert_ordered2(), cp_linked_list_int::cp_sll_int_insert_ordered(), cp_linked_list_int::cp_sll_int_insert_ordered2(), cp_linked_list_logical::cp_sll_logical_insert_ordered(), cp_linked_list_logical::cp_sll_logical_insert_ordered2(), cp_linked_list_pw::cp_sll_pw_insert_ordered(), cp_linked_list_pw::cp_sll_pw_insert_ordered2(), cp_linked_list_real::cp_sll_real_insert_ordered(), cp_linked_list_real::cp_sll_real_insert_ordered2(), cp_linked_list_rs::cp_sll_rs_insert_ordered(), cp_linked_list_rs::cp_sll_rs_insert_ordered2(), cp_linked_list_val::cp_sll_val_insert_ordered(), cp_linked_list_val::cp_sll_val_insert_ordered2(), cp_linked_list_xc_deriv::cp_sll_xc_deriv_insert_ordered(), cp_linked_list_xc_deriv::cp_sll_xc_deriv_insert_ordered2(), cp_subsys_types::cp_subsys_get(), cp_subsys_types::cp_subsys_set(), dbcsr_tests::cp_test_multiplies(), qs_localization_methods::crazy_rotations(), barostat_types::create_barostat_type(), qs_harmonics_atom::create_harmonics_atom(), rpa_ri_gpw::create_integ_mat(), constraint_fxd::create_local_fixd_list(), scp_coeff_types::create_replicated_coeff(), parallel_rng_types::create_rng_stream(), cp_subsys_methods::create_small_subsys(), soft_basis_set::create_soft_basis(), thermostat_methods::create_thermostats(), xc_cs1::cs1_ss_0(), xc_cs1::cs1_ss_1(), xc_cs1::cs1_u_2(), xc_cs1::cs1_u_3(), csvr_system_dynamics::csvr_particles(), csvr_system_dynamics::csvr_shells(), csvr_system_mapping::csvr_to_particle_mapping(), csvr_system_mapping::csvr_to_shell_mapping(), semi_empirical_int_utils::d_ijkl_d(), semi_empirical_int_utils::d_ijkl_sp(), dbcsr_operations::dbcsr_add_reserved(), dbcsr_block_operations::dbcsr_block_conjg(), dbcsr_block_operations::dbcsr_block_real_neg(), dbcsr_block_operations::dbcsr_block_scale(), dbcsr_block_operations::dbcsr_block_transpose_aa(), dbcsr_block_buffers::dbcsr_buffers_set_p_2d_any(), dbcsr_operations::dbcsr_copy(), dbcsr_operations::dbcsr_copy_columns(), dbcsr_operations::dbcsr_copy_submatrix(), dbcsr_work_operations::dbcsr_create_new(), dbcsr_work_operations::dbcsr_create_template(), dbcsr_operations::dbcsr_crop_matrix(), dbcsr_block_operations::dbcsr_data_copy_aa2(), dbcsr_transformations::dbcsr_datablock_redistribute(), dbcsr_dist_operations::dbcsr_dist_bin(), dbcsr_operations::dbcsr_filter_anytype(), dbcsr_operations::dbcsr_lanczos_extremal_eig(), dbcsr_transformations::dbcsr_make_dense(), dbcsr_dist_operations::dbcsr_make_dists_dense(), dbcsr_transformations::dbcsr_make_images(), dbcsr_transformations::dbcsr_make_images_dense(), dbcsr_test_methods::dbcsr_make_random_matrix(), dbcsr_transformations::dbcsr_make_undense(), dbcsr_work_operations::dbcsr_merge_all(), dbcsr_mm_cannon::dbcsr_mm_cannon_multiply(), dbcsr_mm_csr::dbcsr_mm_csr_multiply(), dbcsr_mm_csr::dbcsr_mm_csr_multiply_low(), dbcsr_mm_csr::dbcsr_mm_csr_outer_init(), dbcsr_mm_driver::dbcsr_mm_driver_outer_init(), dbcsr_mm_driver::dbcsr_mm_driver_process_stack(), dbcsr_mm_multrec::dbcsr_mm_multrec_init(), dbcsr_mm_multrec::dbcsr_mm_multrec_multiply(), dbcsr_dist_operations::dbcsr_mp_make_env(), dbcsr_operations::dbcsr_multiply_anytype(), dbcsr_operations::dbcsr_multiply_c(), dbcsr_operations::dbcsr_multiply_d(), dbcsr_operations::dbcsr_multiply_s(), dbcsr_operations::dbcsr_multiply_z(), dbcsr_dist_operations::dbcsr_new_image_dist(), dbcsr_transformations::dbcsr_new_transposed(), dbcsr_dist_operations::dbcsr_reblocking_targets(), dbcsr_operations::dbcsr_reduce(), dbcsr_transformations::dbcsr_replicate(), dbcsr_block_access::dbcsr_set_block_pointer_any(), dbcsr_data_operations::dbcsr_sort_data(), dbcsr_methods::dbcsr_switch_data_area(), dbcsr_test_add::dbcsr_test_add_low(), dbcsr_test_multiply::dbcsr_test_multiply_low(), dbcsr_work_operations::dbcsr_work_create(), se_fock_matrix_dbg::dbg_energy_coulomb_lr(), semi_empirical_int_ana::dcore_nucint_ana(), cp_ddapc_methods::ddapc_eval_AmI(), scp_coeff_types::deallocate_replicated_coeff(), cp_ddapc_util::debug_charge(), cp_ddapc_util::debug_der_A_matrix(), cp_ddapc_util::debug_der_b_vector(), debug_ewald_multipoles(), debug_ewald_multipoles_fields(), debug_ewald_multipoles_fields2(), qmmm_gpw_forces::debug_integrate_gf_rspace_NoPBC(), qmmm_gpw_forces::debug_qmmm_forces_with_gauss_LG(), qmmm_gpw_forces::debug_qmmm_forces_with_gauss_LR(), dm_ls_scf_methods::density_matrix_trs4(), qmmm_se_forces::deriv_se_qmmm_matrix(), qmmm_se_forces::deriv_se_qmmm_matrix_low(), hfx_derivatives::derivatives_four_center(), se_fock_matrix_integrals::dfock2_1el(), se_fock_matrix_integrals::dfock2_1el_r3(), se_fock_matrix_integrals::dfock2C(), se_fock_matrix_integrals::dfock2C_r3(), se_fock_matrix_integrals::dfock2E(), qs_dftb_coulomb::dftb_spme_evaluate(), dgs::dg_find_cutoff(), dgs::dg_pme_grid_setup(), qs_rho_methods::diff_rho_type(), distribution_methods::distribute_2d_cost_model(), hfx_communication::distribute_ks_matrix(), distribution_methods::distribute_molecules_1d(), distribution_methods::distribute_molecules_2d(), task_list_methods::distribute_tasks(), distribution_1d_types::distribution_1d_create(), distribution_1d_types::distribution_1d_search_el(), distribution_2d_types::distribution_2d_create(), distribution_2d_types::distribution_2d_get(), distribution_2d_types::distribution_2d_write(), semi_empirical_int_ana::dnucint_d_ana(), semi_empirical_int_ana::dnucint_sp_ana(), qs_scf_diagonalization::do_block_davidson_diag(), qs_scf_diagonalization::do_block_krylov_diag(), qs_scf_diagonalization::do_general_diag(), dbcsr_cuda_operations::do_mm_stack_any(), qs_scf_diagonalization::do_ot_diag(), qs_scf_diagonalization::do_roks_diag(), qs_scf_diagonalization::do_scf_diag_subspace(), qs_scf_diagonalization::do_special_diag(), scp_fock_matrix_integrals::dscp2C(), scp_fock_matrix_integrals::dscp_1el(), scp_dispersion::dscp_disp_2C(), semi_empirical_int_ana::dssss_nucint_ana(), semi_empirical_int_ana::dterep_ana(), semi_empirical_int_ana::dterep_d_ana(), semi_empirical_int_ana::dterep_sp_ana(), free_energy_methods::dump_ac_info(), bsse::dump_bsse_info(), input_cp2k_restarts::dump_coordinates_cp2k(), qs_core_hamiltonian::dump_info_core_hamiltonian(), constraint::dump_lagrange_mult(), neb_io::dump_neb_info(), ai_elec_field::efg(), qs_scf_methods::eigensolver(), eip_main::eip_create_force_env(), eip_environment_types::eip_env_get(), eip_environment_types::eip_env_set(), eip_environment::eip_init(), manybody_potential::energy_manybody(), dbcsr_ptr_util::ensure_array_size_i(), force_env_methods::ep_create_force_env(), ep_types::ep_env_get(), bsse::eval_bsse_energy(), bsse::eval_bsse_energy_low(), colvar_utils::eval_colv_ext(), colvar_utils::eval_colv_int(), colvar_utils::eval_colv_low(), fist_pol_scf::eval_pol_ewald(), ewald_spline_util::eval_pw_TabLR(), mode_selective::evaluate_H_update_b(), cp_ddapc_forces::evaluate_restraint_functional(), scp_nddo_utils::evaluate_scp_force(), cp_ddapc_forces::ewald_ddapc_force(), cp_ddapc_methods::ewald_ddapc_pot(), ewald_environment_types::ewald_env_get(), ewald_environment_types::ewald_env_set(), ewalds::ewald_evaluate(), ewalds_multipole::ewald_multipole_bonded(), ewalds_multipole::ewald_multipole_evaluate(), ewalds_multipole::ewald_multipole_LR(), ewalds_multipole::ewald_multipole_self(), ewalds_multipole::ewald_multipole_SR(), ewald_pw_types::ewald_pw_set(), ewalds::ewald_self(), ewalds::ewald_self_atom(), f77_interface::f_env_add_defaults(), f77_interface::f_env_create(), dbcsr_util::find_block_of_element(), mc_coordinates::find_mc_test_molecule(), fist_main::fist_create_force_env(), fist_force::fist_dipole(), fist_environment_types::fist_env_get(), fist_environment_types::fist_env_set(), fist_force::fist_force_control(), fist_environment::fist_init(), fist_environment::fist_init_subsys(), fist_neighbor_list_types::fist_neighbor_add(), fist_nonbond_env_types::fist_nonbond_env_create(), fist_nonbond_env_types::fist_nonbond_env_get(), fist_nonbond_env_types::fist_nonbond_env_set(), fist_pol_scf::fist_pol_evaluate(), fist_pol_scf::fist_pol_evaluate_cg(), fist_pol_scf::fist_pol_evaluate_sc(), admm_methods::fit_mo_coeffs_blocked(), admm_methods::fit_mo_coeffs_diag(), admm_methods::fit_mo_coeffs_no_diag(), admm_methods::fit_mo_coeffs_none(), cp_fm_pool_types::fm_pool_create(), cp_fm_pool_types::fm_pool_create_fm(), cp_fm_pool_types::fm_pool_create_fm_vect(), cp_fm_pool_types::fm_pools_create_fm_vect(), rpa_communication::fm_redistribute(), se_fock_matrix_integrals::fock2_1el(), se_fock_matrix_integrals::fock2_1el_ew(), se_fock_matrix_integrals::fock2_1el_r3(), se_fock_matrix_integrals::fock2C(), se_fock_matrix_integrals::fock2C_ew(), se_fock_matrix_integrals::fock2C_r3(), se_fock_matrix_integrals::fock2E(), force_env_methods::force_env_calc_energy_force(), force_env_methods::force_env_create(), force_env_types::force_env_get(), force_env_utils::force_env_rattle(), force_env_types::force_env_set(), force_env_utils::force_env_shake(), force_fields::force_field_control(), force_fields_util::force_field_pack(), force_fields_all::force_field_pack_bend(), force_fields_all::force_field_pack_bond(), force_fields_all::force_field_pack_charge(), force_fields_all::force_field_pack_charges(), force_fields_all::force_field_pack_damp(), force_fields_all::force_field_pack_eicut(), force_fields_all::force_field_pack_impr(), force_fields_all::force_field_pack_nonbond(), force_fields_all::force_field_pack_nonbond14(), force_fields_all::force_field_pack_opbend(), force_fields_all::force_field_pack_shell(), force_fields_all::force_field_pack_splines(), force_fields_all::force_field_pack_tors(), force_fields_all::force_field_pack_ub(), force_fields_util::force_field_qeff_output(), force_fields_all::force_field_unique_bend(), force_fields_all::force_field_unique_bond(), force_fields_all::force_field_unique_impr(), force_fields_all::force_field_unique_opbend(), force_fields_all::force_field_unique_tors(), force_fields_all::force_field_unique_ub(), fist_intra_force::force_intra_control(), fist_nonbond_force::force_nonbond(), manybody_potential::force_nonbond_manybody(), ps_wavelet_kernel::Free_Kernel(), ai_geminals::g2gemint(), ai_geminals::g4int(), qs_vxc_atom::gaVxcgb_GC(), qs_geminals::gemgau_integral_atom(), qs_geminals::gemgau_integral_atom_calc(), qs_geminals::gemgem_integral_atom(), mc_coordinates::generate_avbmc_insertion(), mc_coordinates::generate_cbmc_swap_config(), qs_scf_block_davidson::generate_extended_space(), qs_scf_block_davidson::generate_extended_space_sparse(), task_list_methods::generate_qs_task_list(), pair_potential::generate_spline_low(), qs_pdos::generate_virtual_mo(), bfgs_optimizer::geoopt_bfgs(), cg_optimizer::geoopt_cg(), cp_lbfgs_geo::geoopt_lbfgs(), thermostat_utils::get_adiabatic_region_info(), ewalds_multipole::get_atom_factor(), ewalds_multipole::get_atom_factor_stress(), hfx_communication::get_atomic_block_maps(), scp_coeff_types::get_aux_coeff_set(), cell_types::get_cell_param(), colvar_utils::get_clv_force(), qs_linres_types::get_current_env(), cp_ddapc_util::get_ddapc(), thermostat_utils::get_defined_region_info(), qs_dftb_utils::get_dftb_atom_param(), cell_opt_utils::get_dg_dh(), qs_linres_types::get_epr_env(), hfx_communication::get_full_density(), ga_environment_types::get_ga_env(), force_fields_util::get_generic_info(), qs_linres_types::get_issc_env(), qs_linres_types::get_jrho_atom(), thermostat_utils::get_kin_energies(), qs_scf_post_gpw::get_localization_info(), md_environment_types::get_md_env(), mixed_environment_types::get_mixed_env(), neb_utils::get_neb_force(), qs_linres_types::get_nmr_env(), pair_potential::get_nonbond_storage(), qs_harmonics_atom::get_none0_cg_list3(), qs_harmonics_atom::get_none0_cg_list4(), qs_resp::get_parameter_nonperiodic_sys(), particle_types::get_particle_set(), pme::get_patch(), qs_dispersion_nonloc::get_potential(), pw_grids::get_pw_grid_info(), qs_environment_types::get_qs_env(), qs_loc_types::get_qs_loc_env(), moments_utils::get_reference_point(), ri_environment_types::get_ri_env(), parallel_rng_types::get_rng_stream(), rt_propagation_types::get_rtp(), scp_environment_types::get_scp_env(), scptb_types::get_scptb_parameter(), shell_potential_types::get_shell(), thermostat_utils::get_temperatures(), thermostat_utils::get_thermostat_energies(), xas_env_types::get_xas_env(), constraint_util::getold(), constraint_util::getold_low(), topology_constraint_util::give_constraint_array(), gle_system_dynamics::gle_particles(), gle_system_dynamics::gle_to_particle_mapping(), gopt_f_types::gopt_f_create(), gopt_f_methods::gopt_f_io(), gopt_f_methods::gopt_f_io_finalize(), cell_opt_utils::gopt_new_error_create(), mp2_ri_gpw::grep_Lcols(), k290::group1(), qs_linres_nmr_shift::gsum_shift_pwgrid(), harris_energy_types::harris_energy_get(), harris_energy_types::harris_energy_set(), harris_env_types::harris_env_get(), harris_env_types::harris_env_set(), harris_force_types::harris_force_get(), harris_force_types::harris_force_set(), xc_hcth::hcth_lda_calc(), helium_methods::helium_set_solute_cell(), helium_methods::helium_set_solute_indices(), hfx_compression_methods::hfx_add_mult_cache_elements(), hfx_compression_methods::hfx_add_single_cache_element(), hfx_compression_methods::hfx_compress_cache(), hfx_types::hfx_create(), hfx_types::hfx_create_neighbor_cells(), hfx_admm_utils::hfx_ks_matrix(), hfx_load_balance_methods::hfx_load_balance(), hfx_load_balance_methods::hfx_update_load_balance(), tamc_run::HMCsampler(), dbcsr_mp_operations::hybrid_alltoall_any(), semi_empirical_int_utils::ijkl_d(), semi_empirical_int_utils::ijkl_d_low(), semi_empirical_int_utils::ijkl_sp(), semi_empirical_int_utils::ijkl_sp_low(), dbcsr_dist_operations::image_calculator(), extended_system_init::init_barostat_variables(), fft_tools::init_fft(), fist_nonbond_env_types::init_fist_nonbond_env(), atomic_kind_types::init_gapw_basis_set(), qs_interactions::init_interaction_radii(), distribution_1d_types::init_local_particle_set(), qs_resp::init_resp(), qs_rho0_methods::init_rho0(), qs_interactions::init_se_nlradius(), al_system_init::initialize_al_part(), rpa_communication::initialize_buffer(), md_vel_utils::initialize_cascade(), csvr_system_init::initialize_csvr_part(), csvr_system_init::initialize_csvr_shell(), gle_system_dynamics::initialize_gle_part(), extended_system_init::initialize_nhc_fast(), extended_system_init::initialize_nhc_part(), extended_system_init::initialize_nhc_shell(), extended_system_init::initialize_nhc_slow(), md_vel_utils::initialize_velocities(), cp_parser_inpp_methods::inpp_expand_variables(), cp_parser_inpp_methods::inpp_process_directive(), hfx_energy_potential::integrate_four_center(), qs_integrate_potential_low::integrate_pgf_product_rspace(), qmmm_image_charge::integrate_potential_devga_rspace(), qmmm_image_charge::integrate_potential_ga_rspace(), scp_density_methods::integrate_rhoscp_vrspace(), qs_integrate_potential::integrate_v_rspace(), qs_rho0_ggrid::integrate_vhg0_rspace(), gauss_colloc::integrateGauss(), gauss_colloc::integrateGaussFull(), gauss_colloc::integrateGaussFullFlat(), dbcsr_data_methods::internal_data_allocate(), dbcsr_data_methods::internal_data_deallocate(), qs_linres_nmr_shift::interpolate_shift_pwgrid(), force_fields_all::issue_duplications(), qs_tddfpt_eigensolver::iterative_solver(), qs_localization_methods::jacobi_rot_para(), qs_localization_methods::jacobi_rotations(), k290::k290prg(), xc_ke_gga::ke_gga_lsd_eval(), thermostat_utils::ke_region_particles(), thermostat_utils::ke_region_shells(), xc_ke_gga::kex_p_2(), xc_ke_gga::kex_p_3(), input_keyword_types::keyword_create(), input_keyword_types::keyword_get(), kg_correction::kg_ekin_subset(), qs_kpp1_env_methods::kpp1_calc_k_p_p1_fdiff(), qs_kpp1_env_methods::kpp1_did_change(), qs_kpp1_env_types::kpp1_write(), qs_scf_lanczos::lanczos_refinement(), qs_scf_lanczos::lanczos_refinement_2v(), tamc_run::langevinVEC(), mp2_laplace::laplace_minimax_approx(), qs_operators_ao::lin_mom(), cg_utils::linmin_2pnt(), cg_utils::linmin_fit(), cg_utils::linmin_gold(), linOp::linOp(), fist_neighbor_list_control::list_control(), extended_system_dynamics::lnhc_particles(), extended_system_dynamics::lnhc_shells(), qs_loc_utils::loc_read_restart(), qs_loc_utils::loc_write_restart(), qs_ks_methods::low_spin_roks(), dft_plus_u::lowdin(), xc_lyp_adiabatic::lyp_adiabatic_lda_calc(), xc_lyp_adiabatic::lyp_adiabatic_lsd_calc(), xc_lyp::lyp_lda_calc(), xc_lyp::lyp_lsd_calc(), distribution_methods::make_basic_distribution(), distribution_methods::make_basic_spatial_distribution(), dbcsr_transformations::make_dense(), dbcsr_index_operations::make_dense_index(), preconditioner::make_full_inverse_cholesky(), preconditioner::make_full_kinetic(), preconditioner::make_full_single(), preconditioner::make_full_single_inverse(), preconditioner::make_full_single_ortho(), dbcsr_transformations::make_images(), preconditioner::make_preconditioner(), preconditioner::make_sparse_diag(), preconditioner::make_sparse_kinetic(), dbcsr_transformations::make_undense_data(), thermostat_mapping::mapping_region_evaluate(), thermostat_mapping::massive_list_generate(), topology_generate_util::match_iterative_path(), cp_dbcsr_interface::matrix_match_sizes(), scp_rspw_methods::maxradius_scp_init(), mc_moves::mc_avbmc_move(), mc_moves::mc_conformation_change(), mc_control::mc_create_bias_force_env(), mc_control::mc_create_force_env(), mc_ge_moves::mc_ge_swap_move(), mc_ge_moves::mc_ge_volume_move(), tamc_run::mc_hmc_move(), mc_moves::mc_hmc_move(), mc_types::mc_input_file_create(), mc_moves::mc_molecule_rotation(), mc_moves::mc_molecule_translation(), mc_ge_moves::mc_Quickstep_move(), mc_moves::mc_volume_move(), md_energies::md_write_info_low(), dbcsr_work_operations::merge_index(), dbcsr_index_operations::merge_index_arrays(), admm_methods::merge_ks_matrix_cauchy(), admm_methods::merge_ks_matrix_cauchy_blocked(), admm_methods::merge_ks_matrix_cauchy_subspace(), admm_methods::merge_ks_matrix_none(), admm_methods::merge_mo_derivs_diag(), admm_methods::merge_mo_derivs_no_diag(), k290::mesh(), mixed_main::mixed_create_force_env(), mixed_environment::mixed_init(), mixed_environment::mixed_init_subsys(), mixed_environment_utils::mixed_map_forces(), qs_gspace_mixing::mixing_allocate(), cp_ddapc_util::modify_hartree_pot(), mol_kind_new_list_types::mol_kind_new_list_create(), mol_new_list_types::mol_new_list_create(), molden_utils::molden_out(), thermostat_utils::momentum_region_particles(), qmmm_init::move_or_add_atoms(), mp2_direct_method::mp2_canonical_direct_single_batch(), mp2::mp2_direct_energy(), mp2_gpw::mp2_gpw_compute(), mp2_gpw::mp2_gpw_main(), mp2_ri_gpw::mp2_ri_gpw_compute_en(), mp2_ri_gpw::mp2_ri_gpw_compute_in(), qs_matrix_pools::mpools_get(), qs_matrix_pools::mpools_rebuild_fm_pools(), qs_matrix_pools::mpools_set(), mode_selective::MS_initial_moves(), mode_selective::ms_out(), mode_selective::ms_vb_anal(), mt_util::MTin_create_screen_fn(), dft_plus_u::mulliken(), dft_plus_u::mulliken_charges(), mulliken::mulliken_charges_a(), mulliken::mulliken_restraint(), mulliken::multipoles_a(), mulliken::multipoles_b(), ps_wavelet_base::multkernel(), neb_utils::neb_calc_energy_forces(), neb_methods::neb_diis(), neb_md_utils::neb_initialize_velocity(), neb_opt_utils::neb_ls(), neb_methods::neb_md(), neb_utils::neb_replica_distance(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_particle_mapping_fast(), extended_system_mapping::nhc_to_particle_mapping_slow(), extended_system_mapping::nhc_to_shell_mapping(), pint_normalmode::normalmode_init_masses(), semi_empirical_int_num::nucint_d_num(), semi_empirical_int_num::nucint_sp_num(), qs_conductivity::optical_conductivity(), hfx_load_balance_methods::optimize_distribution(), qs_loc_methods::optimize_loc_berry(), qs_loc_methods::optimize_loc_pipek(), xc_optx::optx_lda_calc(), xc_optx::optx_lsd_calc(), ai_oneelectron::os_3center(), qs_ot_eigensolver::ot_eigensolver(), qs_ot_scf::ot_scf_mini(), xc_perdew86::p86_u_2(), xc_perdew86::p86_u_3(), qs_p_env_methods::p_env_create(), ps_wavelet_base::P_PoissonSolver(), qs_p_sparse_psi::p_proj_transfer_blacs_to_f(), pair_potential_types::pair_potential_reallocate(), hfx_types::parse_memory_section(), cp_parser_types::parser_create(), cp_parser_methods::parser_get_integer(), cp_parser_methods::parser_get_logical(), cp_parser_methods::parser_get_real(), cp_parser_methods::parser_get_string(), cp_parser_methods::parser_search_string(), particle_list_types::particle_list_create(), xc_pbe::pbe_lda_calc(), xc_pbe::pbe_lda_info(), xc_pbe::pbe_lsd_calc(), xc_pbe::pbe_lsd_info(), xc_perdew_wang::perdew_wang_info(), task_list_methods::pgf_to_tasks(), pme::pme_evaluate(), topology_amber::post_process_bends_info(), topology_amber::post_process_bonds_info(), topology_amber::post_process_LJ_info(), topology_amber::post_process_torsions_info(), ai_overlap_ppl::ppl_integral(), preconditioner::prepare_preconditioner(), qmmm_image_charge::print_image_energy_terms(), qmmm_init::print_qmmm_charges(), dbcsr_mm_stack::process_mm_stack_cpu(), dbcsr_mm_stack::process_mm_stack_cuda(), paw_proj_set_types::projectors(), ai_spin_orbit::pso(), ps_wavelet_util::PSolver(), pw_env_types::pw_env_get(), pw_poisson_types::pw_green_create(), pw_grid_info::pw_grid_find_n(), pw_grid_info::pw_grid_init_setup(), pw_grids::pw_grid_setup(), pw_spline_utils::pw_nn_deriv_r(), pw_poisson_methods::pw_poisson_set(), pw_poisson_methods::pw_poisson_solve(), pw_spline_utils::pw_prolongate_s3(), pw_spline_utils::pw_restrict_s3(), pw_spline_utils::pw_spline_do_precond(), pw_spline_utils::pw_spline_precond_create(), qmmm_topology_util::qmmm_connectivity_control(), qmmm_main::qmmm_create_force_env(), qmmm_main::qmmm_create_force_env_low(), qmmm_gpw_forces::qmmm_debug_forces(), qmmm_gpw_energy::qmmm_elec_with_gaussian(), qmmm_gpw_energy::qmmm_elec_with_gaussian_LG(), qmmm_gpw_energy::qmmm_elec_with_gaussian_low(), qmmm_gpw_energy::qmmm_elec_with_gaussian_LR(), qmmm_gpw_forces::qmmm_force_with_gaussian_low(), qmmm_gpw_forces::qmmm_forces_with_gaussian(), qmmm_gpw_forces::qmmm_forces_with_gaussian_LG(), qmmm_gpw_forces::qmmm_forces_with_gaussian_LR(), qmmm_gaussian_init::qmmm_gaussian_initialize(), qmmm_init::qmmm_init_gaussian_type(), qmmm_init::qmmm_init_periodic_potential(), qmmm_init::qmmm_init_potential(), qmmm_per_elpot::qmmm_per_pot_type_create(), qmmm_per_elpot::qmmm_per_potential_init(), qmmm_elpot::qmmm_potential_init(), qs_charges_types::qs_charges_create(), qs_dftb_parameters::qs_dftb_param_init(), qs_diis::qs_diis_b_check_i_alloc(), qs_diis::qs_diis_b_step(), qs_energy::qs_energies(), qs_energy::qs_energies_scf(), qs_environment_types::qs_env_reorthogonalize_vectors(), qs_environment::qs_init(), qs_environment::qs_init_subsys(), qs_ks_methods::qs_ks_build_kohn_sham_matrix(), cp_ddapc::qs_ks_ddapc(), qs_ks_apply_restraints::qs_ks_mulliken_restraint(), qs_ks_apply_restraints::qs_ks_s2_restraint(), qs_ks_methods::qs_ks_update_qs_env(), qs_loc_methods::qs_loc_driver(), qs_loc_utils::qs_loc_env_init(), qs_loc_utils::qs_loc_init(), qs_ot::qs_ot_get_derivative(), qs_ot::qs_ot_get_derivative_diag(), qs_ot::qs_ot_get_derivative_ref(), qs_ot::qs_ot_get_derivative_taylor(), qs_ot::qs_ot_get_orbitals_ref(), qs_loc_methods::qs_print_cubes(), qs_rho_types::qs_rho_did_change(), qs_rho_types::qs_rho_get(), qs_rho_methods::qs_rho_rebuild(), qs_scf::qs_scf_loop_do_ot(), qs_scf_post_gpw::qs_scf_post_occ_cubes(), qs_scf_post_se::qs_scf_post_optc(), qs_scf_post_gpw::qs_scf_post_optc(), qs_scf_post_gpw::qs_scf_post_unocc_cubes(), qs_scf_post_se::qs_scf_post_xray(), qs_scf::qs_scf_print_summary(), qs_vxc::qs_vxc_create(), qs_main::quickstep_create_force_env(), constraint_3x3::rattle_3x3_low(), constraint_4x6::rattle_4x6_low(), constraint_clv::rattle_colv_ext(), constraint_clv::rattle_colv_int(), constraint_clv::rattle_colv_low(), constraint::rattle_control(), constraint_3x3::rattle_roll_3x3_low(), constraint_4x6::rattle_roll_4x6_low(), constraint_clv::rattle_roll_colv_ext(), constraint_clv::rattle_roll_colv_int(), constraint_clv::rattle_roll_colv_low(), constraint::rattle_roll_control(), integrator_utils::rattle_roll_setup(), topology_amber::rd_amber_section_i5(), topology_amber::rdparm_amber_8(), external_potential_types::read_all_potential(), force_fields_input::read_apol_section(), atomic_kind_types::read_atomic_kind(), atom_types::read_basis_set(), force_fields_input::read_bends_section(), input_cp2k_binary_restarts::read_binary_coordinates(), input_cp2k_binary_restarts::read_binary_cs_coordinates(), input_cp2k_binary_restarts::read_binary_thermostats_nose(), input_cp2k_binary_restarts::read_binary_velocities(), cell_types::read_cell(), basis_set_types::read_geminal_basis_set(), external_potential_types::read_gth_potential(), atom_types::read_gth_potential(), basis_set_types::read_gto_basis_set(), force_fields_input::read_improper_section(), qs_loc_utils::read_loc_section(), mc_types::read_mc_section(), qmmm_gaussian_input::read_mm_potential(), qs_mo_types::read_mo_set_from_restart(), qs_mo_types::read_mos_restart_low(), force_fields_input::read_opbend_section(), qs_mo_types::read_rt_mos_from_restart(), atoms_input::read_shell_coord_input(), topology::read_topology_conn(), force_fields_input::read_torsions_section(), rpa_communication::release_buffer(), input_cp2k_check::release_restart_info(), admm_methods::remove_ks_matrix(), topology_util::reorder_list_array_low(), neb_utils::reorient_images(), replica_types::rep_env_create(), neb_utils::reparametrize_images(), mp2_ri_gpw::replicate_iaK_2intgroup(), mp2_gpw::replicate_mat_to_subgroup(), xc_adiabatic_methods::rescale_MCY3_pade(), xc_adiabatic_utils::rescale_xc_potential(), integrator_utils::rescaled_vv_first(), metadynamics_utils::restart_hills(), extended_system_init::restart_nose(), restraint::restraint_3x3_low(), restraint::restraint_4x6_low(), restraint::restraint_colv_low(), cp_ddapc_forces::restraint_functional_force(), cp_ddapc_util::restraint_functional_potential(), hfx_ri_methods::ri_energy_potential(), rmsd::rmsd3(), semi_empirical_int_utils::rot_2el_2c_first(), motion_utils::rot_ana(), semi_empirical_int_utils::rotmat(), semi_empirical_int_ana::rotnuc_ana(), rpa_ri_gpw::rpa_ri_compute_en(), task_list_methods::rs_distribute_matrix(), rtp_admm_methods::rt_merge_ks_matrix_cauchy(), rtp_admm_methods::rt_merge_ks_matrix_none(), rtp_admm_methods::rtp_admm_calculate_dm(), rtp_admm_methods::rtp_admm_fit_mo_coeffs(), rtp_admm_methods::rtp_admm_merge_ks_matrix(), rtp_admm_methods::rtp_fit_mo_coeffs_none(), s_square_methods::s2_restraint(), semi_empirical_par_utils::sc_param(), hfx_communication::scale_and_add_fock_to_ks_matrix(), qs_scf_methods::scf_env_density_mixing(), scp_fock_matrix_integrals::scp2C(), scp_fock_matrix_integrals::scp2C_ew(), scp_fock_matrix_integrals::scp_1el(), scp_fock_matrix_integrals::scp_1el_ew(), scptb_ks_matrix::scp_coulomb(), scp_dispersion::scp_disp_2C(), se_fock_matrix_integrals::se_coulomb_ij_interaction(), se_ga_tools::se_ga_allocate_local_1(), se_ga_tools::se_ga_allocate_local_2(), semi_empirical_types::se_taper_create(), input_cp2k_restarts::section_coord_val_set(), input_section_types::section_create(), input_section_types::section_get(), input_cp2k_restarts::section_neb_coord_val_set(), input_section_types::section_typo_match(), input_section_types::section_vals_copy(), input_section_types::section_vals_duplicate(), input_section_types::section_vals_get(), input_section_types::section_vals_get_subs_vals(), input_section_types::section_vals_get_subs_vals3(), input_section_types::section_vals_list_get(), input_section_types::section_vals_set_subs_vals(), input_section_types::section_vals_val_get(), input_section_types::section_vals_val_set(), input_section_types::section_vals_val_unset(), qmmm_init::set_add_set_type(), atom_types::set_atom(), atomic_kind_types::set_atomic_kind(), dbcsr_block_operations::set_block2d_diagonal_a(), cell_types::set_cell_param(), qs_dftb_utils::set_dftb_atom_param(), qs_linres_types::set_epr_env(), qs_local_rho_types::set_local_rho(), md_environment_types::set_md_env(), mixed_environment_types::set_mixed_env(), qmmm_gaussian_input::set_mm_potential_erf(), qmmm_gaussian_input::set_mm_potential_swave(), qs_mo_types::set_mo_set(), qs_linres_types::set_nmr_env(), pair_potential::set_potparm_index(), pw_grids::set_pw_grid_info(), qs_environment_types::set_qs_env(), qs_loc_types::set_qs_loc_env(), ri_environment_types::set_ri_env(), parallel_rng_types::set_rng_stream(), scp_environment_types::set_scp_env(), scptb_types::set_scptb_parameter(), xas_env_types::set_xas_env(), extended_system_mapping::setup_adiabatic_thermostat(), thermostat_utils::setup_adiabatic_thermostat_info(), al_system_mapping::setup_al_thermostat(), dbcsr_mm_cannon::setup_buffer_matrices(), topology_constraint_util::setup_colv_list(), csvr_system_mapping::setup_csvr_thermostat(), ewald_spline_util::Setup_Ewald_Spline(), topology_coordinate_util::setup_exclusion_list(), topology_util::setup_graph(), topology_util::setup_graph_set(), qmmm_init::setup_image_atom_list(), topology_constraint_util::setup_lcolv(), extended_system_mapping::setup_nhc_thermostat(), qmmm_init::setup_origin_mm_cell(), qmmm_init::setup_qm_atom_list(), qmmm_init::setup_qmmm_links(), qmmm_init::setup_qmmm_vars_mm(), qmmm_init::setup_qmmm_vars_qm(), manybody_siepmann::setup_siepmann_arrays(), pw_env_methods::setup_super_ref_grid(), thermostat_utils::setup_thermostat_info(), thermostat_utils::setup_thermostat_subsys(), md_vel_utils::setup_velocities(), constraint_3x3::shake_3x3_ext(), constraint_3x3::shake_3x3_int(), constraint_3x3::shake_3x3_low(), constraint_4x6::shake_4x6_ext(), constraint_4x6::shake_4x6_int(), constraint_4x6::shake_4x6_low(), constraint_clv::shake_colv_ext(), constraint_clv::shake_colv_int(), constraint_clv::shake_colv_low(), constraint::shake_control(), constraint_3x3::shake_roll_3x3_ext(), constraint_3x3::shake_roll_3x3_int(), constraint_3x3::shake_roll_3x3_low(), constraint_4x6::shake_roll_4x6_ext(), constraint_4x6::shake_roll_4x6_int(), constraint_4x6::shake_roll_4x6_low(), constraint_clv::shake_roll_colv_ext(), constraint_clv::shake_roll_colv_int(), constraint_clv::shake_roll_colv_low(), constraint::shake_roll_control(), constraint::shake_update_targets(), qs_ks_methods::sic_explicit_orbitals(), manybody_siepmann::siep_a_ij_d(), manybody_siepmann::siep_Phi_ij_d(), manybody_siepmann::siepmann_forces_v2(), manybody_siepmann::siepmann_forces_v3(), qs_scf_methods::simple_eigensolver(), xc::smooth_cutoff(), cp_ddapc_forces::solvation_ddapc_force(), dbcsr_mm_multrec::sparse_multrec(), xas_methods::spectrum_dip_len(), xas_methods::spectrum_dip_vel(), pair_potential::spline_nonbond_control(), spme::spme_evaluate(), k290::sppt2(), pint_staging::staging_init_masses(), stm_images::stm_cubes(), qs_mo_methods::subspace_eigenvalues_ks_dbcsr(), qs_mo_methods::subspace_eigenvalues_ks_fm(), qs_ks_methods::sum_up_and_integrate(), ps_wavelet_kernel::Surfaces_Kernel(), metadynamics_utils::synchronize_multiple_walkers(), task_list_methods::task_list_inner_loop(), scptb_ks_matrix::tb_coulomb(), semi_empirical_int_num::terep_d_num(), semi_empirical_int_num::terep_sp_num(), dbcsr_tests::test_multiplies_multiproc(), xc_tfw::tfw_p_1(), xc_tfw::tfw_p_2(), xc_tfw::tfw_p_3(), xc_tfw::tfw_u_2(), xc_tfw::tfw_u_3(), stm_images::th_stm_image(), thermostat_mapping::thermostat_mapping_region(), thermostat_mapping::thermostat_mapping_region_low(), topology_connectivity_util::topology_connectivity_pack(), topology_constraint_util::topology_constraint_pack(), topology::topology_control(), topology_coordinate_util::topology_coordinate_pack(), topology_generate_util::topology_generate_bond(), topology_generate_util::topology_generate_molname(), xc_tpss::tpss_lda_calc(), xc_tpss::tpss_lsd_calc(), mp2_direct_method::transform_occupied_orbitals_first(), mp2_direct_method::transform_occupied_orbitals_second(), mp2_direct_method::transform_occupied_orbitals_second_big(), mp2_direct_method::transform_virtual_orbitals_and_accumulate(), ps_wavelet_base::unscramble_pack(), integrator_utils::update_dealloc_tmp(), input_cp2k_restarts::update_force_eval(), input_cp2k_restarts::update_input(), input_cp2k_restarts::update_motion(), dm_ls_scf_curvy::update_p_exp(), input_cp2k_restarts::update_subsys(), input_val_types::val_create(), input_parsing::val_create_parsing(), input_val_types::val_get(), integrator_utils::variable_timestep(), thermostat_utils::vel_rescale_particles(), thermostat_utils::vel_rescale_shells(), hartree_local_methods::Vh_1c_atom_energy(), hartree_local_methods::Vh_1c_atom_integrals(), hartree_local_methods::Vh_1c_atom_potential(), virial_methods::virial_evaluate(), qs_electric_field_gradient::vlimit_atom(), integrator_utils::vv_first(), integrator_utils::vv_second(), xc_vwn::vwn3_lsd_calc(), xc_vwn::vwn5_lsd_calc(), xc_atom::vxc_of_r_new(), qs_loc_molecules::wfc_to_molecule(), qs_wf_history_methods::wfi_extrapolate(), qs_scf_post_gpw::wfn_mix(), input_cp2k_restarts::write_binary_restart(), input_cp2k_restarts::write_binary_thermostats_nose(), gopt_f_methods::write_cycle_infos(), gopt_f_methods::write_final_info(), particle_types::write_fist_particle_coordinates(), cp_dbcsr_output::write_fm_with_basis_info(), qs_force::write_forces(), force_env_utils::write_forces(), cp_dbcsr_output::write_matrix_gen(), cp_dbcsr_output::write_matrix_sym(), qs_mo_types::write_mo_set_to_output_unit(), qs_mo_types::write_mo_set_to_restart(), qs_neighbor_lists::write_neighbor_lists(), fist_neighbor_lists::write_neighbor_lists(), population_analyses::write_orbpop(), particle_types::write_particle_coordinates(), input_cp2k_restarts::write_restart(), qs_mo_types::write_rt_mos_to_restart(), motion_utils::write_simulation_cell(), motion_utils::write_stress_tensor(), force_env_utils::write_stress_tensor(), motion_utils::write_trajectory(), xc_xbecke_roussel::x_br_lsd_y_gt_0(), xc_xbecke_roussel::x_br_lsd_y_gt_0_cutoff(), xc_xbecke_roussel::x_br_lsd_y_gt_0_cutoff_R_gt_b(), xc_xbecke_roussel::x_br_lsd_y_gt_0_cutoff_R_lte_b(), xc_xbecke_roussel::x_br_lsd_y_lte_0(), xc_xbecke_roussel::x_br_lsd_y_lte_0_cutoff(), xc_xbecke_roussel::x_br_lsd_y_lte_0_cutoff_R_gt_b(), xc_xbecke_roussel::x_br_lsd_y_lte_0_cutoff_R_lte_b(), xc_exchange_gga::x_p_2(), xc_exchange_gga::x_p_3(), xc_xalpha::xalpha_info(), xas_tp_scf::xas_do_tp_scf(), xas_methods::xas_print_cubes(), xas_methods::xas_write(), xc_xbecke88::xb88_lda_calc(), xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_lda_calc(), xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_lsd_calc(), xc_xbecke88_long_range::xb88_lr_lda_calc(), xc_xbecke88_long_range::xb88_lr_lsd_calc(), xc_xbecke88::xb88_lsd_calc(), xc_xbecke_roussel::xbecke_roussel_lda_calc(), xc_xbecke_roussel::xbecke_roussel_lda_info(), xc_xbecke_roussel::xbecke_roussel_lsd_calc(), xc_xbecke_roussel::xbecke_roussel_lsd_info(), xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lda_calc(), xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lda_info(), xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lsd_calc(), xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lsd_info(), xc_atom::xc_2nd_deriv_of_r(), xc::xc_calc_2nd_deriv(), xc_derivative_types::xc_derivative_get(), xc::xc_exc_calc(), xc_derivatives::xc_functional_eval(), xc_derivatives::xc_functional_get_info(), xc_derivatives::xc_functionals_eval(), xc_derivatives::xc_functionals_get_needs(), xc::xc_prep_2nd_deriv(), xc::xc_rho_set_and_dset_create(), xc_rho_set_types::xc_rho_set_create(), xc_rho_set_types::xc_rho_set_get(), xc_rho_set_types::xc_rho_set_update(), xc::xc_vxc_pw_create(), xc::xc_vxc_pw_create1(), xc::xc_vxc_pw_create_debug(), xc::xc_vxc_pw_create_test_lsd(), xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lda_calc(), xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lda_calc_0(), xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lsd_calc(), xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_calc(), xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lsd_calc(), xc_xwpbe::xwpbe_lda_calc(), and xc_xwpbe::xwpbe_lsd_calc().
| ! Common use statements and preprocessor macros ! should be included in the use statements USE cp_log_handling USE cp_error_handling ! The following macros are here to facilitate the use of error handling ! proposed in cp_error_handling ! they assume at least use cp_error_type ! and use level |
Definition at line 13 of file cp_common_uses.h.
Referenced by cp_lbfgs_optimizer_gopt::cp_opt_gopt_step(), cp_output_handling::cp_print_key_unit_nr(), dimer_types::dimer_env_create(), and ep_methods::ep_env_init_low().
| !Common use statements and preprocessor macros!should be included in the use statements USE cp_log_handling USE cp_error_handling!The following macros are here to facilitate the use of error handling!proposed in cp_error_handling!they assume at least use cp_error_type!and use only |
Definition at line 13 of file cp_common_uses.h.
| ! Common use statements and preprocessor macros ! should be included in the use statements USE cp_log_handling USE cp_error_handling ! The following macros are here to facilitate the use of error handling ! proposed in cp_error_handling ! they assume at least use cp_error_type ! and use routineP |
Definition at line 13 of file cp_common_uses.h.
1.7.3