CP2K 2.4 (Revision 12889)
Functions | Variables

timings Namespace Reference

Timing routines for accounting. More...

Functions

subroutine, public add_timer_env (timer_env)
 adds the given timer_env to the top of the stack
subroutine, public timer_env_create (timer_env)
 creates a new timer env
subroutine, public rm_timer_env ()
 removes the current timer env from the stack
TYPE(timer_env_type), pointer,
public 		get_timer_env ()
 returns the current timer env from the stack
subroutine, public timer_env_retain (timer_env)
 retains the given timer env
subroutine, public timer_env_release (timer_env)
 releases the given timer env
subroutine, public timeset (routineN, handle)
 Start timer.
subroutine, public timestop (handle)
 End timer.
subroutine, public timings_setup_tracing (trace_max, unit_nr, trace_str, routine_names)
 Set routine tracer.
subroutine, public print_stack (unit_nr)
 Print current routine stack.
INTEGER routine_name2id (routineN)
 Internal routine used by timestet and timings_setup_tracing. If no routine with given name is found in timer_envroutine_names then a new entiry is created.

Variables

CHARACTER(len=*), parameter,
private 		moduleN = 'timings'
TYPE(list_timerenv_type), save,
private 		timers_stack

Detailed Description

Timing routines for accounting.

History
02.2004 made a stacked version (of stacks...) [Joost VandeVondele] 11.2004 storable timer_envs (for f77 interface) [fawzi] 10.2005 binary search to speed up lookup in timeset [fawzi] 12.2012 Complete rewrite based on dictionaries. [ole]
Author:
JGH

Function Documentation

subroutine,public timings::add_timer_env ( TYPE(timer_env_type),optional,pointer  timer_env)

adds the given timer_env to the top of the stack

Note:
for each init_timer_env there should be the symmetric call to rm_timer_env
History
02.2004 created [Joost VandeVondele]

Definition at line 69 of file timings.f90.

References timer_env_create(), timer_env_retain(), and timers_stack.

Referenced by environment::cp2k_init(), f77_interface::f_env_add_defaults(), and f77_interface::init_cp2k().

Here is the call graph for this function:

Here is the caller graph for this function:

TYPE(timer_env_type),pointer,public timings::get_timer_env ( )

returns the current timer env from the stack

Author:
fawzi

Definition at line 123 of file timings.f90.

References timers_stack.

Referenced by timings_report::timings_report_callgraph(), and timings_report::timings_report_print().

Here is the caller graph for this function:

subroutine,public timings::print_stack ( INTEGER,intent(in)  unit_nr)

Print current routine stack.

History
none
Author:
JGH

Definition at line 375 of file timings.f90.

References timers_stack.

Referenced by cp_error_handling::cp_error_handle_error(), cp_log_handling::cp_int_to_string(), cp_log_handling::cp_logger_get_default_unit_nr(), pw_types::pw_create(), pw_pool_types::pw_pool_create(), pw_pool_types::pw_pool_create_cr3d(), pw_pool_types::pw_pool_create_pw(), pw_pool_types::pw_pool_flush_cache(), pw_pool_types::pw_pool_give_back_cr3d(), pw_pool_types::pw_pool_give_back_pw(), pw_pool_types::pw_pool_release(), pw_pool_types::pw_pool_retain(), and termination::stop_program().

Here is the caller graph for this function:

subroutine,public timings::rm_timer_env ( )

removes the current timer env from the stack

Note:
for each rm_timer_env there should have been the symmetric call to add_timer_env
History
02.2004 created [Joost VandeVondele]

Definition at line 111 of file timings.f90.

References timer_env_release(), and timers_stack.

Here is the call graph for this function:

INTEGER timings::routine_name2id ( CHARACTER(LEN=default_string_length),intent(in)  routineN) [private]

Internal routine used by timestet and timings_setup_tracing. If no routine with given name is found in timer_envroutine_names then a new entiry is created.

Author:
Ole Schuett

Definition at line 398 of file timings.f90.

References timers_stack.

Referenced by timeset(), and timings_setup_tracing().

Here is the caller graph for this function:

subroutine,public timings::timer_env_create ( TYPE(timer_env_type),pointer  timer_env)

creates a new timer env

Author:
fawzi

Definition at line 87 of file timings.f90.

Referenced by add_timer_env().

Here is the caller graph for this function:

subroutine,public timings::timer_env_release ( TYPE(timer_env_type),pointer  timer_env)

releases the given timer env

Parameters:
timer_envthe timer env to release
Author:
fawzi

Definition at line 147 of file timings.f90.

Referenced by rm_timer_env().

Here is the caller graph for this function:

subroutine,public timings::timer_env_retain ( TYPE(timer_env_type),pointer  timer_env)

retains the given timer env

Parameters:
timer_envthe timer env to retain
Author:
fawzi

Definition at line 134 of file timings.f90.

Referenced by add_timer_env().

Here is the caller graph for this function:

subroutine,public timings::timeset ( CHARACTER(LEN=*),intent(in)  routineN,
INTEGER,intent(out)  handle 
)

Start timer.

History
none
Author:
JGH

Definition at line 188 of file timings.f90.

References kinds::default_string_length, machine::m_flush(), dbcsr_machine::m_walltime(), routine_name2id(), and timers_stack.

Referenced by pw_spline_utils::add_coarse2fine(), external_potential_methods::add_external_potential(), pw_spline_utils::add_fine2coarse(), metadynamics_utils::add_hill_single(), qmmm_image_charge::add_image_pot_to_hartree_pot(), qs_resp::add_restraints_and_constraints(), thermostat_mapping::adiabatic_mapping_region(), thermostat_mapping::adiabatic_mapping_region_low(), thermostat_mapping::adiabatic_region_evaluate(), admm_methods::admm_calculate_density_matrix(), hfx_admm_utils::admm_density_matrix(), admm_methods::admm_fit_mo_coeffs(), admm_methods::admm_merge_ks_matrix(), admm_methods::admm_merge_mo_derivs(), al_system_dynamics::al_particles(), qs_linres_types::allocate_jrho_atom_rad(), qs_linres_types::allocate_jrho_coeff(), qs_energy_types::allocate_qs_energy(), qs_rho_atom_methods::allocate_rho_atom_internals(), qs_rho_atom_methods::allocate_rho_atom_rad(), md_vel_utils::angvel_control(), preconditioner::apply_all(), rt_propagation::apply_delta_pulse(), rt_propagation::apply_delta_pulse_periodic(), preconditioner::apply_full_all(), preconditioner::apply_full_direct(), preconditioner::apply_full_single(), dm_ls_scf_methods::apply_matrix_preconditioner(), qs_tddfpt_eigensolver::apply_op(), qs_linres_methods::apply_op(), qs_linres_methods::apply_op_1(), qs_linres_methods::apply_op_2(), preconditioner::apply_preconditioner_dbcsr(), preconditioner::apply_preconditioner_fm(), preconditioner::apply_single(), preconditioner::apply_sparse_single(), qs_localization_methods::approx_l1_norm_sd(), rt_matrix_exp::arnoldi(), rt_propagation_methods::aspc_extrapolate(), qs_neighbor_lists::atom2d_build(), qs_neighbor_lists::atom2d_cleanup(), atom_basis::atom_basis_opt(), atom::atom_code(), atom_energy::atom_energy_opt(), atom_operators::atom_int_setup(), atom_operators::atom_ppint_setup(), atom_pseudo::atom_pseudo_opt(), atom_operators::atom_relint_setup(), xc_b97::b97_lda_eval(), xc_b97::b97_lsd_eval(), rt_matrix_exp::backtransform_matrix(), task_list_methods::balance_global_list(), et_coupling::becke_force(), et_coupling::becke_restraint(), qs_efield_berry::berry_mat_derivs(), bfgs_optimizer::bfgs(), qs_block_davidson_types::block_davidson_allocate(), admm_methods::blockify_density_matrix(), fist_nonbond_force::bonded_correct_gaussian(), box_atoms_new(), cp_parser_methods::broadcast_input_information(), qs_gspace_mixing::broyden_mixing(), qs_gspace_mixing::broyden_mixing_new(), 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(), qs_elec_field::build_efg_matrix(), qs_fermi_contact::build_fermi_contact_matrix(), 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_matrices(), qs_overlap::build_overlap_matrix(), qs_overlap::build_overlap_matrix_simple(), qs_spin_orbit::build_pso_matrix(), 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(), 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(), qmmm_se_energy::build_se_qmmm_matrix_low(), admm_methods::calc_aux_mo_derivs_none(), rt_propagation_utils::calc_c_mat_force(), et_coupling::calc_et_coupling(), 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(), rt_propagation_utils::calc_S_derivs(), rpa_ri_gpw::calc_scaling_factor(), hfx_screening_methods::calc_screening_functions(), rt_propagation_methods::calc_SinvH(), rt_propagation_methods::calc_update_rho(), 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(), qs_dftb_dispersion::calculate_dftb_dispersion(), qs_dispersion_nonloc::calculate_dispersion_nonloc(), qs_dispersion_pairpot::calculate_dispersion_pairpot(), rtp_admm_methods::calculate_dm_mo_no_diag(), admm_methods::calculate_dm_mo_no_diag(), qs_mo_methods::calculate_dm_sparse(), rt_propagation_utils::calculate_dp_imag(), qs_collocate_density::calculate_drho_elec(), qs_core_energies::calculate_ecore(), efield_utils::calculate_ecore_efield(), qs_core_energies::calculate_ecore_overlap(), qs_core_energies::calculate_ecore_self(), mp2::calculate_exx(), qs_initial_guess::calculate_first_density_matrix(), qmmm_image_charge::calculate_image_matrix(), qmmm_image_charge::calculate_image_pot(), qs_linres_atom_current::calculate_jrho_atom_coeff(), qs_linres_atom_current::calculate_jrho_atom_rad(), 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(), qs_mo_methods::calculate_magnitude(), qs_initial_guess::calculate_mopac_dm(), qs_rho0_methods::calculate_mpole_gau(), qs_mo_methods::calculate_orthonormality(), qmmm_image_charge::calculate_potential_metal(), qs_collocate_density::calculate_ppl_grid(), qs_pdos::calculate_projected_dos(), qs_rho0_methods::calculate_rho0_atom(), qs_rho_atom_methods::calculate_rho_atom(), qs_rho_atom_methods::calculate_rho_atom_coeff(), qs_collocate_density::calculate_rho_core(), qs_collocate_density::calculate_rho_elec(), qs_collocate_density::calculate_rho_metal(), qs_collocate_density::calculate_rho_nlcc(), qs_collocate_density::calculate_rho_resp_all(), qs_collocate_density::calculate_rho_resp_single(), qs_collocate_density::calculate_rho_single_gaussian(), xray_diffraction::calculate_rhotot_elec_gspace(), qs_resp::calculate_rhs(), rtp_admm_methods::calculate_rtp_admm_density(), qs_collocate_density::calculate_scp_charge(), hartree_local_methods::calculate_Vh_1center(), qs_vxc_atom::calculate_vxc_atom(), dm_ls_scf::calculate_w_matrix(), qs_ks_methods::calculate_w_matrix_1(), qs_ks_methods::calculate_w_matrix_ot(), qs_ks_methods::calculate_w_matrix_roks(), qs_collocate_density::calculate_wavefunction(), cg_utils::cg_dbrent(), cg_utils::cg_deval1d(), cg_utils::cg_eval1d(), cg_utils::cg_linmin(), cg_utils::cg_mnbrak(), mc_moves::change_bond_angle(), mc_moves::change_bond_length(), mc_moves::change_dihedral(), atomic_kind_types::check_atomic_kind_set(), input_cp2k_check::check_cp2k_input(), mc_coordinates::check_for_overlap(), topology_generate_util::check_generate_mol(), input_cp2k_check::check_restart(), ewald_spline_util::check_spline_interp_TabLR(), qs_localization_methods::check_tolerance(), force_fields_util::clean_intra_force_kind(), qs_scf::cleanup_scf_loop(), spherical_harmonics::clebsch_gordon_deallocate(), spherical_harmonics::clebsch_gordon_init(), rpa_ri_gpw::clenshaw_curtius_quad(), xas_tp_scf::cls_prepare_states(), qs_collocate_density::collocate_atomic_charge_density(), collocate_gauge_new(), qs_collocate_density::collocate_pgf_product_gspace(), scp_density_methods::collocate_scp_density(), colvar_methods::colvar_read(), qs_scf_methods::combine_ks_matrices_1(), qs_scf_methods::combine_ks_matrices_2(), dm_ls_scf_curvy::commutator_symm(), averages_types::compute_averages(), dm_ls_chebyshev::compute_chebyshev(), dm_ls_scf_curvy::compute_direction_newton(), task_list_methods::compute_load_list(), dm_ls_scf_methods::compute_matrix_preconditioner(), qs_ks_methods::compute_matrix_vxc(), pw_env_methods::compute_max_radius(), s_square_methods::compute_s_square(), md_vel_utils::comvel_control(), topology_amber::conform_atom_type_low(), topology::connectivity_control(), molecular_states::construct_molecular_states(), wannier_states::construct_wannier_states(), atom_operators::contract2(), atom_operators::contract2add(), atom_operators::contract4(), topology::coordinate_control(), cp_dbcsr_operations::copy_cfm_to_dbcsr(), cp_dbcsr_operations::copy_dbcsr_to_cfm(), cp_dbcsr_operations::copy_dbcsr_to_fm(), cp_dbcsr_operations::copy_fm_to_dbcsr(), cp_dbcsr_output::copy_repl_dbcsr_to_repl_fm(), qs_rho_methods::copy_rho_type(), ps_wavelet_types::cp2k_distribution_to_z_slices(), cell_opt::cp_cell_opt(), cp_cfm_basic_linalg::cp_cfm_add(), cp_cfm_basic_linalg::cp_cfm_cholesky_decompose(), cp_cfm_basic_linalg::cp_cfm_gemm(), cp_cfm_diag::cp_cfm_heevd(), cp_cfm_types::cp_cfm_init_random(), cp_cfm_basic_linalg::cp_cfm_lu_decompose(), cp_cfm_basic_linalg::cp_cfm_schur_product(), cp_cfm_basic_linalg::cp_cfm_schur_product_cc(), cp_cfm_basic_linalg::cp_cfm_solve(), cp_cfm_basic_linalg::cp_cfm_triangular_multiply(), cg_optimizer::cp_cg_main(), cp_dbcsr_interface::cp_create_bl_distribution(), cp_dbcsr_interface::cp_dbcsr_add_c(), cp_dbcsr_interface::cp_dbcsr_add_d(), cp_dbcsr_interface::cp_dbcsr_add_on_diag(), cp_dbcsr_interface::cp_dbcsr_add_s(), cp_dbcsr_interface::cp_dbcsr_add_z(), cp_dbcsr_operations::cp_dbcsr_alloc_block_from_nbl(), cp_dbcsr_interface::cp_dbcsr_binary_read(), cp_dbcsr_interface::cp_dbcsr_binary_write(), cp_dbcsr_interface::cp_dbcsr_btriu(), cp_dbcsr_interface::cp_dbcsr_checksum(), cp_dbcsr_cholesky::cp_dbcsr_cholesky_decompose(), cp_dbcsr_cholesky::cp_dbcsr_cholesky_invert(), cp_dbcsr_cholesky::cp_dbcsr_cholesky_reduce(), cp_dbcsr_cholesky::cp_dbcsr_cholesky_restore(), cp_dbcsr_interface::cp_dbcsr_complete_redistribute(), cp_dbcsr_interface::cp_dbcsr_config(), cp_dbcsr_interface::cp_dbcsr_copy(), cp_dbcsr_interface::cp_dbcsr_copy_into_existing(), cp_dbcsr_operations::cp_dbcsr_copy_vec(), cp_dbcsr_interface::cp_dbcsr_create_new(), cp_dbcsr_interface::cp_dbcsr_create_template(), cp_dbcsr_operations::cp_dbcsr_deallocate_matrix(), cp_dbcsr_interface::cp_dbcsr_desymmetrize(), cp_dbcsr_interface::cp_dbcsr_distribute(), cp_dbcsr_interface::cp_dbcsr_distribution(), cp_dbcsr_interface::cp_dbcsr_distribution_release(), cp_dbcsr_interface::cp_dbcsr_filter(), cp_dbcsr_interface::cp_dbcsr_finalize(), cp_dbcsr_interface::cp_dbcsr_frobenius_norm(), cp_dbcsr_operations::cp_dbcsr_from_fm(), cp_dbcsr_interface::cp_dbcsr_gershgorin_norm(), cp_dbcsr_interface::cp_dbcsr_get_block_diag(), cp_dbcsr_interface::cp_dbcsr_get_data_size(), cp_dbcsr_interface::cp_dbcsr_get_diag(), cp_dbcsr_interface::cp_dbcsr_get_info(), cp_dbcsr_interface::cp_dbcsr_get_occupation(), cp_dbcsr_interface::cp_dbcsr_hadamard_product(), cp_dbcsr_diag::cp_dbcsr_heevd(), cp_dbcsr_interface::cp_dbcsr_init(), cp_dbcsr_interface::cp_dbcsr_init_p(), cp_dbcsr_interface::cp_dbcsr_iterator_start(), cp_dbcsr_interface::cp_dbcsr_iterator_stop(), cp_dbcsr_interface::cp_dbcsr_max_col_size(), cp_dbcsr_interface::cp_dbcsr_max_row_size(), cp_dbcsr_interface::cp_dbcsr_maxabs(), cp_dbcsr_interface::cp_dbcsr_mp_new(), cp_dbcsr_interface::cp_dbcsr_mp_release(), cp_dbcsr_operations::cp_dbcsr_mult_pack_vec_local(), cp_dbcsr_interface::cp_dbcsr_multiply_c(), cp_dbcsr_interface::cp_dbcsr_multiply_d(), cp_dbcsr_operations::cp_dbcsr_multiply_local_d(), cp_dbcsr_operations::cp_dbcsr_multiply_local_s(), cp_dbcsr_interface::cp_dbcsr_multiply_s(), cp_dbcsr_operations::cp_dbcsr_multiply_vec(), cp_dbcsr_interface::cp_dbcsr_multiply_z(), cp_dbcsr_interface::cp_dbcsr_nblkcols_local(), cp_dbcsr_interface::cp_dbcsr_nblkcols_total(), cp_dbcsr_interface::cp_dbcsr_nblkrows_local(), cp_dbcsr_interface::cp_dbcsr_nblkrows_total(), cp_dbcsr_interface::cp_dbcsr_nfullcols_local(), cp_dbcsr_interface::cp_dbcsr_nfullcols_total(), cp_dbcsr_interface::cp_dbcsr_nfullrows_local(), cp_dbcsr_interface::cp_dbcsr_nfullrows_total(), cp_dbcsr_interface::cp_dbcsr_norm(), cp_dbcsr_operations::cp_dbcsr_pack_vec(), cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t_native(), cp_dbcsr_interface::cp_dbcsr_print(), cp_dbcsr_interface::cp_dbcsr_release(), cp_dbcsr_interface::cp_dbcsr_release_p(), cp_dbcsr_interface::cp_dbcsr_replicate(), cp_dbcsr_interface::cp_dbcsr_replicate_all(), cp_dbcsr_interface::cp_dbcsr_scale_by_vector_c(), cp_dbcsr_interface::cp_dbcsr_scale_by_vector_d(), cp_dbcsr_interface::cp_dbcsr_scale_by_vector_s(), cp_dbcsr_interface::cp_dbcsr_scale_by_vector_z(), cp_dbcsr_interface::cp_dbcsr_scale_c(), cp_dbcsr_interface::cp_dbcsr_scale_c_m(), cp_dbcsr_interface::cp_dbcsr_scale_d(), cp_dbcsr_interface::cp_dbcsr_scale_d_m(), cp_dbcsr_interface::cp_dbcsr_scale_s(), cp_dbcsr_interface::cp_dbcsr_scale_s_m(), cp_dbcsr_interface::cp_dbcsr_scale_z(), cp_dbcsr_interface::cp_dbcsr_scale_z_m(), cp_dbcsr_interface::cp_dbcsr_set_c(), cp_dbcsr_interface::cp_dbcsr_set_d(), cp_dbcsr_interface::cp_dbcsr_set_diag(), cp_dbcsr_interface::cp_dbcsr_set_s(), cp_dbcsr_interface::cp_dbcsr_set_z(), cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply(), cp_dbcsr_interface::cp_dbcsr_sum_replicated(), cp_dbcsr_diag::cp_dbcsr_syevd(), cp_dbcsr_diag::cp_dbcsr_syevx(), cp_dbcsr_interface::cp_dbcsr_trace_a_d(), cp_dbcsr_interface::cp_dbcsr_trace_a_s(), cp_dbcsr_interface::cp_dbcsr_trace_ab_d(), cp_dbcsr_interface::cp_dbcsr_trace_ab_s(), cp_dbcsr_interface::cp_dbcsr_transposed(), cp_dbcsr_operations::cp_dbcsr_unpack_vec(), cp_dbcsr_interface::cp_dbcsr_untranspose_blocks(), cp_dbcsr_interface::cp_dbcsr_verify_matrix(), cp_dbcsr_interface::cp_dbcsr_work_create(), cp_dbcsr_output::cp_dbcsr_write_matrix_dist(), 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_util::cp_ddapc_init(), cp_ddapc_forces::cp_decpl_ddapc_forces(), cp_eval_at(), dimer_methods::cp_eval_at_ts(), dimer_methods::cp_eval_at_ts_low(), cp_fm_diag::cp_fm_block_jacobi(), cp_fm_cholesky::cp_fm_cholesky_decompose(), cp_fm_cholesky::cp_fm_cholesky_invert(), cp_fm_cholesky::cp_fm_cholesky_reduce(), cp_fm_cholesky::cp_fm_cholesky_restore(), cp_fm_types::cp_fm_create(), cp_fm_diag::cp_fm_elpa(), cp_fm_basic_linalg::cp_fm_frobenius_norm(), cp_fm_basic_linalg::cp_fm_gemm(), cp_fm_basic_linalg::cp_fm_ger(), cp_fm_types::cp_fm_get_submatrix(), cp_fm_types::cp_fm_init_random(), cp_fm_basic_linalg::cp_fm_lu_decompose(), cp_fm_types::cp_fm_maxabsrownorm(), cp_fm_types::cp_fm_maxabsval(), cp_fm_diag::cp_fm_power(), cp_fm_basic_linalg::cp_fm_qr_factorization(), cp_fm_types::cp_fm_read_unformatted(), cp_fm_types::cp_fm_release(), cp_fm_basic_linalg::cp_fm_scale(), cp_fm_basic_linalg::cp_fm_scale_and_add(), cp_fm_basic_linalg::cp_fm_schur_product(), cp_fm_basic_linalg::cp_fm_solve(), cp_fm_diag::cp_fm_syevd(), cp_fm_diag::cp_fm_syevd_base(), cp_fm_diag::cp_fm_syevr(), cp_fm_diag::cp_fm_syevx(), cp_fm_basic_linalg::cp_fm_symm(), cp_fm_basic_linalg::cp_fm_syrk(), cp_fm_types::cp_fm_to_fm_columns(), cp_fm_types::cp_fm_to_fm_matrix(), cp_fm_types::cp_fm_to_fm_submat(), cp_fm_basic_linalg::cp_fm_trace(), cp_fm_basic_linalg::cp_fm_transpose(), cp_fm_basic_linalg::cp_fm_triangular_invert(), cp_fm_basic_linalg::cp_fm_triangular_multiply(), cp_fm_basic_linalg::cp_fm_upper_to_full(), cp_fm_types::cp_fm_vectorsnorm(), cp_fm_types::cp_fm_write_unformatted(), geo_opt::cp_geo_opt(), cp_ma_interface::cp_ma_mpi_reordering(), cp_lbfgs_optimizer_gopt::cp_opt_gopt_create(), cp_lbfgs_optimizer_gopt::cp_opt_gopt_release(), cp_lbfgs_optimizer_gopt::cp_opt_gopt_step(), 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(), geo_opt::cp_rot_opt(), qs_scf_methods::cp_sm_mix(), cpot_types::cpot_calc(), cpot_types::cpot_create(), qs_localization_methods::crazy_rotations(), input_cp2k::create_cp2k_input_reading(), input_cp2k::create_cp2k_root_section(), task_list_methods::create_destination_list(), qs_grid_atom::create_grid_atom(), qs_harmonics_atom::create_harmonics_atom(), rpa_ri_gpw::create_integ_mat(), constraint_fxd::create_local_fixd_list(), task_list_methods::create_local_tasks(), xc_cs1::cs1_lda_eval(), xc_cs1::cs1_lsd_eval(), csvr_system_dynamics::csvr_barostat(), csvr_system_dynamics::csvr_particles(), csvr_system_dynamics::csvr_shells(), fft_tools::cube_transpose_1(), fft_tools::cube_transpose_2(), fft_tools::cube_transpose_3(), fft_tools::cube_transpose_4(), fft_tools::cube_transpose_5(), fft_tools::cube_transpose_6(), 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_init(), qs_linres_op::current_operators(), qs_linres_current_utils::current_response(), qs_linres_current::current_set_gauge(), cp_ddapc_methods::ddapc_eval_AmI(), cp_ddapc_methods::ddapc_eval_gfunc(), cp_dbcsr_operations::deallocate_dbcsr_matrix_set(), qs_linres_types::deallocate_jrho_coeff(), cp_ddapc_util::debug_charge(), cp_ddapc_util::debug_der_A_matrix(), cp_ddapc_util::debug_der_b_vector(), 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_sign(), dm_ls_scf_methods::density_matrix_sign_fixed_mu(), dm_ls_scf_methods::density_matrix_trs4(), manybody_eam::density_nonbond(), qs_collocate_density::density_rs2pw(), qs_collocate_density::density_rs2pw_basic(), qmmm_se_forces::deriv_se_qmmm_matrix(), qmmm_se_forces::deriv_se_qmmm_matrix_low(), hfx_derivatives::derivatives_four_center(), preconditioner_types::destroy_preconditioner(), qs_dftb_coulomb::dftb_ewald_overlap(), qs_dftb_coulomb::dftb_spme_evaluate(), qs_scf_diagonalization::diag_subspace_allocate(), mathlib::diamat_all(), qs_rho_methods::diff_rho_type(), qs_localization_methods::direct_mini(), distribution_methods::distribute_2d_cost_model(), distribution_optimize::distribute_2d_monte_carlo(), distribution_methods::distribute_molecules_1d(), distribution_methods::distribute_molecules_2d(), task_list_methods::distribute_tasks(), dkh_main::DKH_full_transformation(), dm_ls_scf_curvy::dm_ls_curvy_optimization(), qs_scf_diagonalization::do_block_davidson_diag(), qs_scf_diagonalization::do_block_krylov_diag(), pint_methods::do_pint_run(), qs_scf_diagonalization::do_roks_diag(), qs_scf_diagonalization::do_scf_diag_subspace(), input_cp2k_restarts::dump_coordinates_cp2k(), qs_core_hamiltonian::dump_info_core_hamiltonian(), constraint::dump_lagrange_mult(), neb_io::dump_neb_info(), qs_rho_methods::duplicate_rho_type(), efield_utils::efield_potential(), qs_tddfpt_eigensolver::eigensolver(), qs_scf_methods::eigensolver(), eip_silicon::eip_bazant(), eip_main::eip_create_force_env(), eip_environment::eip_init(), eip_environment::eip_init_model(), eip_environment::eip_init_subsys(), eip_silicon::eip_lenosky(), manybody_potential::energy_manybody(), bfgs_optimizer::energy_predict(), ep_methods::ep_calc_dc_dr_fdiff(), ep_methods::ep_calc_w_matrix_full(), ep_methods::ep_env_calc_e0(), ep_types::ep_env_create(), ep_methods::ep_env_finish_qs_init(), ep_methods::ep_env_init_low(), ep_methods::ep_env_localize_matrix(), ep_methods::ep_env_transfer_psi0(), ep_qs_methods::ep_qs_create(), ep_qs_types::ep_qs_set(), qs_ks_methods::ep_v_core(), qs_linres_epr_utils::epr_env_init(), qs_linres_epr_ownutils::epr_ind_magnetic_field(), hfx_types::erfc_cutoff(), colvar_utils::eval_colvar(), free_energy_methods::eval_cov_matrix(), fist_pol_scf::eval_pol_ewald(), ewald_spline_util::eval_pw_TabLR(), cp_ddapc_forces::ewald_ddapc_force(), cp_ddapc_methods::ewald_ddapc_pot(), ewalds::ewald_evaluate(), ewalds_multipole::ewald_multipole_bonded(), ewalds_multipole::ewald_multipole_evaluate(), ewalds_multipole::ewald_multipole_LR(), ewalds_multipole::ewald_multipole_SR(), ewald_pw_types::ewald_pw_init(), ewald_pw_types::ewald_pw_release(), rt_matrix_exp::exp_diag(), rt_matrix_exp::exp_pade_full_complex(), rt_matrix_exp::exp_pade_only_imaginary(), rt_matrix_exp::exp_pade_real(), qs_external_potential::external_c_potential(), cp_external_control::external_control(), qs_external_potential::external_e_potential(), cp2k_runs::farming_run(), fermi_utils::FermiFixedDeriv(), fft_tools::fft3d_pb(), fft_tools::fft3d_ps(), fft_tools::fft3d_s(), pw_methods::fft_wrap_pw1(), pw_methods::fft_wrap_pw1pw2(), mc_misc::final_mc_write(), mc_coordinates::find_mc_test_molecule(), fist_main::fist_create_force_env(), fist_force::fist_force_control(), fist_environment::fist_init(), fist_environment::fist_init_subsys(), fist_neighbor_list_types::fist_neighbor_init(), 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(), constraint_fxd::fix_atom_control(), rpa_communication::fm_redistribute(), qs_linres_op::fm_scale_by_pbc_AC(), force_env_types::force_env_get_frc(), force_env_types::force_env_get_pos(), force_env_types::force_env_get_vel(), force_env_utils::force_env_rattle(), 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_pol(), force_fields_all::force_field_pack_radius(), 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(), optimize_input::force_matching(), fist_nonbond_force::force_nonbond(), manybody_potential::force_nonbond_manybody(), fp_types::fp_env_create(), fp_types::fp_env_read(), fp_types::fp_env_release(), fp_types::fp_env_write(), fp_methods::fp_eval(), free_energy_methods::free_energy_evaluate(), ai_geminals::g2gemint(), qs_geminals::geminal_charge(), qs_geminals::geminal_coulomb(), qs_geminals::geminal_coulomb_diaginv(), qs_geminals::geminal_gto_coulomb(), hfx_ri_gemopt::geminal_optimize(), ai_geminals::gemint2(), ai_geminals::gemnorm(), 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(), bfgs_optimizer::geoopt_bfgs(), cg_optimizer::geoopt_cg(), cp_lbfgs_geo::geoopt_lbfgs(), hfx_communication::get_atomic_block_maps(), qs_loc_utils::get_berry_operator(), mc_coordinates::get_center_of_mass(), cg_utils::get_conjugate_direction(), task_list_methods::get_current_loads(), cp_ddapc_util::get_ddapc(), qs_external_potential::get_external_potential(), fft_tools::get_fft_scratch(), qs_resp::get_fitting_points(), qs_scf_post_gpw::get_localization_info(), qs_harmonics_atom::get_maxl_CG(), minimax::get_minimax_coeff(), vibrational_analysis::get_moving_atoms(), pair_potential::get_nonbond_storage(), qs_dispersion_nonloc::get_potential(), ai_geminals::gg_trans1(), topology_constraint_util::give_constraint_array(), gle_system_dynamics::gle_particles(), qs_gspace_mixing::gmix_potential_only(), mp2_ri_gpw::grep_Lcols(), mp2_gpw::grep_occ_virt_wavefunc(), qs_gspace_mixing::gspace_density_mixing(), qs_gspace_mixing::gspace_mixing(), qs_linres_nmr_shift::gsum_shift_pwgrid(), neb_io::handle_band_file_names(), input_cp2k_check::handle_defaults_restart(), input_cp2k_check::handle_ext_restart(), harris_force::harris_calc_nsc_force(), harris_functional::harris_eigenvalue_calculation(), harris_functional::harris_eigenvalue_summation(), harris_functional::harris_eigenvalue_trace_KS_Pmix(), harris_functional::harris_energy_correction(), harris_force::harris_force_correction(), harris_force::harris_force_EVal(), helium_common::helium_calc_atom_cycle_length(), helium_common::helium_calc_rho(), helium_methods::helium_create(), helium_methods::helium_init(), helium_sampling::helium_step(), helium_io::helium_write_accepts(), helium_io::helium_write_coordinates(), helium_io::helium_write_energy(), helium_io::helium_write_force(), helium_io::helium_write_force_inst(), helium_io::helium_write_perm(), helium_io::helium_write_plength(), helium_io::helium_write_rdf(), helium_io::helium_write_rho(), helium_io::helium_write_sdensity(), helium_io::helium_write_wnumber(), hfx_types::hfx_create(), hfx_types::hfx_create_basis_types(), hfx_admm_utils::hfx_ks_matrix(), hfx_load_balance_methods::hfx_load_balance(), hfx_load_balance_methods::hfx_recursive_load_balance(), hfx_types::hfx_release_basis_types(), hfx_ri_methods::hfx_ri_energy(), hfx_ri_methods::hfx_ri_energy_potential(), hfx_ri_methods::hfx_ri_env_create(), hfx_load_balance_methods::hfx_update_load_balance(), metadynamics::hills(), ai_geminals::hrr(), topology_psf::idm_psf(), external_potential_types::init_all_potential(), atomic_kind_types::init_atomic_kind(), atomic_kind_types::init_atomic_kind_set(), basis_set_types::init_aux_basis_set(), thermostat_mapping::init_baro_map_info(), extended_system_init::init_barostat_variables(), hartree_local_methods::init_coulomb_local(), basis_set_types::init_cphi_and_sphi(), cube_utils::init_cube_info(), pair_potential::init_genpot(), external_potential_types::init_gth_potential(), qs_interactions::init_interaction_radii(), qs_linres_types::init_jrho_atom_set(), kg_environment::init_kg_env(), lebedev::init_lebedev_grids(), mc_move_control::init_mc_moves(), qs_linres_types::init_nablavks_atom_set(), extended_system_init::init_nhc_forces(), extended_system_init::init_nhc_variables(), basis_set_types::init_orb_basis_set(), qs_resp::init_resp(), qs_rho0_methods::init_rho0(), qs_rho_atom_methods::init_rho_atom(), qs_scf::init_scf_loop(), qs_scf::init_scf_run(), rpa_communication::initialize_buffer(), md_vel_utils::initialize_cascade(), extended_system_init::initialize_nhc_baro(), extended_system_init::initialize_nhc_fast(), extended_system_init::initialize_nhc_part(), extended_system_init::initialize_nhc_shell(), extended_system_init::initialize_nhc_slow(), extended_system_init::initialize_npt(), md_vel_utils::initialize_velocities(), scp_hartree_1center::integrate_a_vhscp_b(), hfx_energy_potential::integrate_four_center(), qmmm_image_charge::integrate_potential_devga_rspace(), qmmm_image_charge::integrate_potential_ga_rspace(), qs_integrate_potential::integrate_ppl_rspace(), qs_integrate_potential::integrate_rho_nlcc(), scp_density_methods::integrate_rhoscp_vrspace(), qs_integrate_potential::integrate_scp_rspace(), qs_integrate_potential::integrate_v_core_rspace(), qs_integrate_potential::integrate_v_rspace(), qs_rho0_ggrid::integrate_vhg0_rspace(), scp_hartree_1center::integrate_vhscp_gcore(), scp_hartree_1center::integrate_vhscp_gscp(), qs_linres_nmr_shift::interpolate_shift_pwgrid(), iterate_matrix::invert_Hotelling(), qs_linres_issc_utils::issc_env_init(), qs_linres_issc_utils::issc_issc(), qs_linres_op::issc_operators(), qs_linres_issc_utils::issc_response(), qs_tddfpt_eigensolver::iterative_solver(), qs_localization_methods::jacobi_rot_para(), qs_localization_methods::jacobi_rotations_serial(), xc_ke_gga::ke_gga_lda_eval(), xc_ke_gga::ke_gga_lsd_eval(), kg_environment::kg_build_neighborlist(), kg_vertex_coloring_methods::kg_dsatur(), kg_correction::kg_ekin_subset(), kg_environment_types::kg_env_release(), kg_vertex_coloring_methods::kg_vertex_coloring(), k290::kp_sym_gen(), qs_kpp1_env_methods::kpp1_calc_k_p_p1(), qs_scf_lanczos::krylov_space_allocate(), cp_dbcsr_util::lanczos_alg_serial(), qs_scf_lanczos::lanczos_refinement(), qs_scf_lanczos::lanczos_refinement_2v(), mp2_laplace::laplace_minimax_approx(), library_tests::lib_test(), cg_utils::linmin_2pnt(), cg_utils::linmin_fit(), cg_utils::linmin_gold(), qs_linres_module::linres_calculation(), qs_linres_methods::linres_init_write_restart(), qs_linres_methods::linres_read_restart(), qs_linres_methods::linres_solver(), qs_linres_methods::linres_write_restart(), fist_neighbor_list_control::list_control(), extended_system_dynamics::lnhc_barostat(), extended_system_dynamics::lnhc_particles(), extended_system_dynamics::lnhc_shells(), task_list_methods::load_balance_distributed(), task_list_methods::load_balance_replicated(), qs_loc_utils::loc_read_restart(), qs_loc_utils::loc_write_restart(), qs_ks_methods::low_spin_roks(), dft_plus_u::lowdin(), population_analyses::lowdin_population_analysis(), dm_ls_scf::ls_scf(), dm_ls_scf::ls_scf_create(), dm_ls_scf_qs::ls_scf_dm_to_ks(), dm_ls_scf::ls_scf_init_matrix_S(), dm_ls_scf_qs::ls_scf_init_qs(), dm_ls_scf::ls_scf_init_read_write_input(), dm_ls_scf::ls_scf_init_scf(), dm_ls_scf::ls_scf_initial_guess(), dm_ls_scf::ls_scf_main(), dm_ls_scf::ls_scf_post(), dm_ls_scf_qs::ls_scf_qs_atomic_guess(), dm_ls_scf_types::ls_scf_release(), dm_ls_scf::ls_scf_store_result(), xc_lyp_adiabatic::lyp_adiabatic_lda_eval(), xc_lyp_adiabatic::lyp_adiabatic_lsd_eval(), xc_lyp::lyp_lda_eval(), xc_lyp::lyp_lsd_eval(), distribution_methods::make_basic_distribution(), distribution_methods::make_basic_spatial_distribution(), qs_mo_methods::make_basis_cholesky(), qs_mo_methods::make_basis_lowdin(), qs_mo_methods::make_basis_simple(), qs_mo_methods::make_basis_sm(), qs_mo_methods::make_basis_sv_dbcsr(), qs_mo_methods::make_basis_sv_fm(), preconditioner::make_diag_inner_precond(), rt_make_propagators::make_em_propagator(), rt_make_propagators::make_etrs_exp(), preconditioner::make_full_all(), preconditioner::make_full_all_ortho(), preconditioner::make_full_fact_cholesky(), preconditioner::make_full_inverse_cholesky(), preconditioner::make_full_kinetic(), preconditioner::make_full_s_inverse(), preconditioner::make_full_single(), preconditioner::make_full_single_inverse(), preconditioner::make_full_single_inverse_ortho(), preconditioner::make_full_single_ortho(), qs_scf_post_gpw::make_lumo(), qs_mo_methods::make_mo_eig(), rt_propagation_output::make_moment(), preconditioner::make_preconditioner(), preconditioner::make_sparse_diag(), preconditioner::make_sparse_diag_ortho(), preconditioner::make_sparse_inverse_bif(), preconditioner::make_sparse_kinetic(), thermostat_mapping::mapping_region_evaluate(), thermostat_mapping::massive_list_generate(), iterate_matrix::matrix_exponential(), dm_ls_scf_qs::matrix_ls_create(), dm_ls_scf_qs::matrix_ls_to_qs(), cp_dbcsr_interface::matrix_match_sizes(), dm_ls_scf_qs::matrix_qs_to_ls(), iterate_matrix::matrix_sign_Newton_Schulz(), iterate_matrix::matrix_sqrt_Newton_Schulz(), mc_moves::mc_avbmc_move(), mc_misc::mc_averages_create(), mc_misc::mc_averages_release(), mc_moves::mc_conformation_change(), mc_coordinates::mc_coordinate_fold(), 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_moves::mc_molecule_rotation(), mc_moves::mc_molecule_translation(), mc_move_control::mc_move_update(), mc_move_control::mc_moves_release(), mc_ge_moves::mc_Quickstep_move(), mc_ensembles::mc_run_ensemble(), mc_moves::mc_volume_move(), md_util::md_output(), md_energies::md_write_output(), 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(), metadynamics::metadyn_forces(), metadynamics::metadyn_integrator(), metadynamics::metadyn_position_colvar(), metadynamics_utils::metadyn_read(), metadynamics::metadyn_velocities_colvar(), tamc_run::metadyn_write_colvar(), metadynamics::metadyn_write_colvar(), tamc_run::metadyn_write_colvar_header(), metadynamics_utils::metavar_read(), mixed_main::mixed_create_force_env(), mixed_environment::mixed_init(), mixed_environment::mixed_init_subsys(), qs_gspace_mixing::mixing_allocate(), qs_gspace_mixing::mixing_init(), qs_mo_types::mo_set_restrict(), cp_ddapc_util::modify_hartree_pot(), molsym::molecular_symmetry(), mc_move_control::move_q_reinit(), 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(), mp_allgather_c(), mp_allgather_c12(), mp_allgather_c23(), mp_allgather_c34(), mp_allgather_d(), mp_allgather_d12(), mp_allgather_d23(), mp_allgather_d34(), mp_allgather_i(), mp_allgather_i12(), mp_allgather_i23(), mp_allgather_i34(), mp_allgather_l(), mp_allgather_l12(), mp_allgather_l23(), mp_allgather_l34(), mp_allgather_r(), mp_allgather_r12(), mp_allgather_r23(), mp_allgather_r34(), mp_allgather_z(), mp_allgather_z12(), mp_allgather_z23(), mp_allgather_z34(), mp_allgatherv_cv(), mp_allgatherv_dv(), mp_allgatherv_iv(), mp_allgatherv_lv(), mp_allgatherv_rv(), mp_allgatherv_zv(), mp_allocate_c(), mp_allocate_d(), mp_allocate_i(), mp_allocate_l(), mp_allocate_r(), mp_allocate_z(), mp_alltoall_c(), mp_alltoall_c11v(), mp_alltoall_c22(), mp_alltoall_c22v(), mp_alltoall_c33(), mp_alltoall_c34(), mp_alltoall_c44(), mp_alltoall_c45(), mp_alltoall_c54(), mp_alltoall_d(), mp_alltoall_d11v(), mp_alltoall_d22(), mp_alltoall_d22v(), mp_alltoall_d33(), mp_alltoall_d34(), mp_alltoall_d44(), mp_alltoall_d45(), mp_alltoall_d54(), mp_alltoall_i(), mp_alltoall_i11v(), mp_alltoall_i22(), mp_alltoall_i22v(), mp_alltoall_i33(), mp_alltoall_i34(), mp_alltoall_i44(), mp_alltoall_i45(), mp_alltoall_i54(), mp_alltoall_l(), mp_alltoall_l11v(), mp_alltoall_l22(), mp_alltoall_l22v(), mp_alltoall_l33(), mp_alltoall_l34(), mp_alltoall_l44(), mp_alltoall_l45(), mp_alltoall_l54(), mp_alltoall_r(), mp_alltoall_r11v(), mp_alltoall_r22(), mp_alltoall_r22v(), mp_alltoall_r33(), mp_alltoall_r34(), mp_alltoall_r44(), mp_alltoall_r45(), mp_alltoall_r54(), mp_alltoall_z(), mp_alltoall_z11v(), mp_alltoall_z22(), mp_alltoall_z22v(), mp_alltoall_z33(), mp_alltoall_z34(), mp_alltoall_z44(), mp_alltoall_z45(), mp_alltoall_z54(), message_passing::mp_bcast_am(), message_passing::mp_bcast_av(), message_passing::mp_bcast_b(), message_passing::mp_bcast_bv(), mp_bcast_c(), mp_bcast_c3(), mp_bcast_cm(), mp_bcast_cv(), mp_bcast_d(), mp_bcast_d3(), mp_bcast_dm(), mp_bcast_dv(), mp_bcast_i(), mp_bcast_i3(), mp_bcast_im(), mp_bcast_iv(), mp_bcast_l(), mp_bcast_l3(), mp_bcast_lm(), mp_bcast_lv(), mp_bcast_r(), mp_bcast_r3(), mp_bcast_rm(), mp_bcast_rv(), mp_bcast_z(), message_passing::mp_bcast_z1_t3e(), mp_bcast_z3(), mp_bcast_zm(), mp_bcast_zv(), message_passing::mp_bcast_zv_t3e(), message_passing::mp_cart_coords(), message_passing::mp_cart_create(), message_passing::mp_cart_rank(), message_passing::mp_cart_shift(), message_passing::mp_cart_sub(), message_passing::mp_comm_compare(), message_passing::mp_comm_dup(), message_passing::mp_comm_free(), message_passing::mp_comm_split(), message_passing::mp_comm_split_direct(), mp_deallocate_c(), mp_deallocate_d(), mp_deallocate_i(), mp_deallocate_l(), mp_deallocate_r(), mp_deallocate_z(), message_passing::mp_dims_create(), message_passing::mp_environ_c(), message_passing::mp_environ_c2(), message_passing::mp_environ_l(), mp_gather_c(), mp_gather_cm(), mp_gather_cv(), mp_gather_d(), mp_gather_dm(), mp_gather_dv(), mp_gather_i(), mp_gather_im(), mp_gather_iv(), mp_gather_l(), mp_gather_lm(), mp_gather_lv(), mp_gather_r(), mp_gather_rm(), mp_gather_rv(), mp_gather_z(), mp_gather_zm(), mp_gather_zv(), mp_gatherv_cv(), mp_gatherv_dv(), mp_gatherv_iv(), mp_gatherv_lv(), mp_gatherv_rv(), mp_gatherv_zv(), message_passing::mp_group(), mp_irecv_cm2(), mp_irecv_cm3(), mp_irecv_cv(), mp_irecv_dm2(), mp_irecv_dm3(), mp_irecv_dv(), mp_irecv_im2(), mp_irecv_im3(), mp_irecv_iv(), mp_irecv_lm2(), mp_irecv_lm3(), mp_irecv_lv(), mp_irecv_rm2(), mp_irecv_rm3(), mp_irecv_rv(), mp_irecv_zm2(), mp_irecv_zm3(), mp_irecv_zv(), mp_isend_cm2(), mp_isend_cm3(), mp_isend_cv(), mp_isend_dm2(), mp_isend_dm3(), mp_isend_dv(), mp_isend_im2(), mp_isend_im3(), mp_isend_iv(), mp_isend_lm2(), mp_isend_lm3(), mp_isend_lv(), mp_isend_rm2(), mp_isend_rm3(), mp_isend_rv(), mp_isend_zm2(), mp_isend_zm3(), mp_isend_zv(), mp_isendrecv_cm2(), mp_isendrecv_cv(), mp_isendrecv_dm2(), mp_isendrecv_dv(), mp_isendrecv_im2(), mp_isendrecv_iv(), mp_isendrecv_lm2(), mp_isendrecv_lv(), mp_isendrecv_rm2(), mp_isendrecv_rv(), mp_isendrecv_zm2(), mp_isendrecv_zv(), mp_max_c(), mp_max_cv(), mp_max_d(), mp_max_dv(), mp_max_i(), mp_max_iv(), mp_max_l(), mp_max_lv(), mp_max_r(), mp_max_rv(), mp_max_z(), mp_max_zv(), message_passing::mp_maxloc_dv(), message_passing::mp_maxloc_iv(), message_passing::mp_maxloc_lv(), message_passing::mp_maxloc_rv(), mp_min_c(), mp_min_cv(), mp_min_d(), mp_min_dv(), mp_min_i(), mp_min_iv(), mp_min_l(), mp_min_lv(), mp_min_r(), mp_min_rv(), mp_min_z(), mp_min_zv(), message_passing::mp_minloc_dv(), message_passing::mp_minloc_iv(), message_passing::mp_minloc_lv(), message_passing::mp_minloc_rv(), message_passing::mp_rank_compare(), mp_recv_c(), mp_recv_cv(), mp_recv_d(), mp_recv_dv(), mp_recv_i(), mp_recv_iv(), mp_recv_l(), mp_recv_lv(), mp_recv_r(), mp_recv_rv(), mp_recv_z(), mp_recv_zv(), message_passing::mp_reordering(), mp_rma_get_c(), mp_rma_get_d(), mp_rma_get_i(), mp_rma_get_l(), mp_rma_get_r(), mp_rma_get_z(), mp_rma_put_c(), mp_rma_put_d(), mp_rma_put_i(), mp_rma_put_l(), mp_rma_put_r(), mp_rma_put_z(), mp_scatter_cv(), mp_scatter_dv(), mp_scatter_iv(), mp_scatter_lv(), mp_scatter_rv(), mp_scatter_zv(), mp_send_c(), mp_send_cv(), mp_send_d(), mp_send_dv(), mp_send_i(), mp_send_iv(), mp_send_l(), mp_send_lv(), mp_send_r(), mp_send_rv(), mp_send_z(), mp_send_zv(), mp_sendrecv_cm2(), mp_sendrecv_cm3(), mp_sendrecv_cv(), mp_sendrecv_dm2(), mp_sendrecv_dm3(), mp_sendrecv_dv(), mp_sendrecv_im2(), mp_sendrecv_im3(), mp_sendrecv_iv(), mp_sendrecv_lm2(), mp_sendrecv_lm3(), mp_sendrecv_lv(), mp_sendrecv_rm2(), mp_sendrecv_rm3(), mp_sendrecv_rv(), mp_sendrecv_zm2(), mp_sendrecv_zm3(), mp_sendrecv_zv(), mp_shift_c(), mp_shift_cm(), mp_shift_d(), mp_shift_dm(), mp_shift_i(), mp_shift_im(), mp_shift_l(), mp_shift_lm(), mp_shift_r(), mp_shift_rm(), mp_shift_z(), mp_shift_zm(), mp_sum_c(), mp_sum_cm(), mp_sum_cm3(), mp_sum_cm4(), mp_sum_cm5(), mp_sum_cm6(), mp_sum_cv(), mp_sum_d(), mp_sum_dm(), mp_sum_dm3(), mp_sum_dm4(), mp_sum_dm5(), mp_sum_dm6(), mp_sum_dv(), mp_sum_i(), mp_sum_im(), mp_sum_im3(), mp_sum_im4(), mp_sum_im5(), mp_sum_im6(), mp_sum_iv(), mp_sum_l(), mp_sum_lm(), mp_sum_lm3(), mp_sum_lm4(), mp_sum_lm5(), mp_sum_lm6(), mp_sum_lv(), mp_sum_r(), mp_sum_rm(), mp_sum_rm3(), mp_sum_rm4(), mp_sum_rm5(), mp_sum_rm6(), mp_sum_root_cm(), mp_sum_root_cv(), mp_sum_root_dm(), mp_sum_root_dv(), mp_sum_root_im(), mp_sum_root_iv(), mp_sum_root_lm(), mp_sum_root_lv(), mp_sum_root_rm(), mp_sum_root_rv(), mp_sum_root_zm(), mp_sum_root_zv(), mp_sum_rv(), mp_sum_scatter_cv(), mp_sum_scatter_dv(), mp_sum_scatter_iv(), mp_sum_scatter_lv(), mp_sum_scatter_rv(), mp_sum_scatter_zv(), mp_sum_z(), mp_sum_zm(), mp_sum_zm3(), mp_sum_zm4(), mp_sum_zm5(), mp_sum_zm6(), mp_sum_zv(), message_passing::mp_sync(), message_passing::mp_wait(), message_passing::mp_waitall_1(), message_passing::mp_waitall_2(), message_passing::mp_waitany(), mp_win_create_c(), mp_win_create_d(), mp_win_create_i(), mp_win_create_l(), mp_win_create_r(), mp_win_create_z(), message_passing::mp_window_destroy(), message_passing::mp_window_fence(), message_passing::mp_window_lock(), message_passing::mp_window_unlock(), qs_matrix_pools::mpools_rebuild_fm_pools(), mode_selective::MS_initial_moves(), mode_selective::ms_vb_anal(), mt_util::mt0din(), mt_util::mt1din(), mt_util::MTin_create_screen_fn(), dft_plus_u::mulliken(), dft_plus_u::mulliken_charges(), mulliken::mulliken_charges_a(), mulliken::mulliken_charges_b(), mulliken::mulliken_charges_c(), population_analyses::mulliken_population_analysis(), qs_linres_nmr_epr_common_utils::mult_G_ov_G2_grid(), mulliken::multipoles_a(), mulliken::multipoles_b(), qs_gspace_mixing::multisecant_mixing(), semi_empirical_mpole_methods::nddo_mpole_setup(), neb_methods::neb(), neb_utils::neb_calc_energy_forces(), neb_methods::neb_diis(), neb_methods::neb_md(), 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_init(), qs_linres_nmr_shift::nmr_shift(), qs_linres_nmr_shift::nmr_shift_gapw(), colvar_utils::number_of_colvar(), qs_conductivity::optical_conductivity(), dm_ls_scf_curvy::optimization_step(), task_list_methods::optimize_load_list(), qs_loc_methods::optimize_loc_berry(), qs_loc_methods::optimize_loc_pipek(), hfx_ri_methods::optimize_ri_coeff(), shell_opt::optimize_shell_core(), scf_control_types::ot_diag_read_input(), qs_ot_eigensolver::ot_eigensolver(), qs_ot_minimizer::ot_mini(), qs_ot_types::ot_readwrite_input(), qs_ot_scf::ot_scf_init(), qs_ot_scf::ot_scf_mini(), qs_ot_scf::ot_scf_read_input(), qs_outer_scf::outer_loop_extrapolate(), qs_outer_scf::outer_loop_gradient(), qs_outer_scf::outer_loop_optimize(), qs_outer_scf::outer_loop_update_qs_env(), xc_perdew86::p86_lda_eval(), qs_p_env_methods::p_env_check_i_alloc(), qs_linres_methods::p_env_check_i_alloc(), qs_p_env_methods::p_env_create(), qs_p_env_methods::p_env_psi0_changed(), ep_methods::p_op_ep(), qs_p_env_methods::p_op_l1_spin(), qs_p_env_methods::p_op_l2(), qs_p_env_methods::p_op_l2_fawzi(), qs_p_env_methods::p_postortho(), qs_p_env_methods::p_preortho(), qs_p_sparse_psi::p_proj_restrain_f(), qs_p_sparse_psi::p_proj_transfer_blacs_to_f(), qs_operators_ao::p_xyz_ao(), cp_dbcsr_operations::packed_vec_add(), cp_dbcsr_operations::packed_vec_alltoall(), cp_dbcsr_operations::packed_vec_bcast(), cp_dbcsr_operations::packed_vec_bif_tech(), cp_dbcsr_operations::packed_vec_bif_tech2(), cp_dbcsr_operations::packed_vec_reduce(), optimize_input::parse_input(), cp_parser_methods::parser_read_line_low(), 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(), neb_utils::perform_replica_geo(), neb_utils::perform_replica_md(), pint_methods::pint_create(), pint_gle::pint_gle_step(), pint_methods::pint_step(), pint_io::pint_write_centroids(), pint_io::pint_write_trajectory(), dft_plus_u::plus_u(), 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(), dm_ls_scf::post_scf_experiment(), dm_ls_scf::post_scf_mu_scan(), dm_ls_scf::post_scf_sparsities(), qs_linres_methods::postortho(), qs_integrate_potential::potential_pw2rs(), powell::powell_optimize(), qs_linres_methods::preortho(), qs_gapw_densities::prepare_gapw_den(), preconditioner::prepare_preconditioner(), atomic_charges::print_atomic_charges(), qs_resp::print_fitting_points(), metadynamics_utils::print_metadyn_info(), atomic_charges::print_multipoles(), qs_resp::print_pot_from_resp_charges(), force_fields::print_pot_parameter_file(), ep_methods::print_qs_energies(), qs_resp::print_resp_charges(), qs_resp::print_resp_parameter_info(), rt_make_propagators::propagate_arnoldi(), rt_propagation_methods::propagate_etrs(), rt_propagation_methods::propagation_step(), ps_wavelet_types::ps_wavelet_create(), ps_wavelet_types::ps_wavelet_solve(), topology_psf::psf_post_process(), qs_gspace_mixing::pulay_mixing(), admm_methods::purify_density_matrix_cauchy(), admm_methods::purify_dm_cauchy_blocked(), iterate_matrix::purify_mcweeny_nonorth(), iterate_matrix::purify_mcweeny_orth(), qs_rho0_ggrid::put_rho0_on_grid(), pw_methods::pw_axpy(), pw_methods::pw_copy(), pw_methods::pw_derive(), pw_methods::pw_dr2(), pw_methods::pw_dr2_gg(), pw_env_methods::pw_env_create(), pw_env_methods::pw_env_rebuild(), pw_methods::pw_gather_p(), pw_methods::pw_gather_s(), pw_grids::pw_grid_allocate(), pw_grids::pw_grid_assign(), pw_grids::pw_grid_distribute(), pw_grids::pw_grid_remap(), pw_grids::pw_grid_setup(), pw_grids::pw_grid_sort(), hfx_admm_utils::pw_hfx(), pw_spline_utils::pw_nn_compose_r(), pw_spline_utils::pw_nn_smear_g(), pw_poisson_methods::pw_poisson_solve(), pw_spline_utils::pw_prolongate_s3(), pw_spline_utils::pw_restrict_s3(), pw_methods::pw_scale(), pw_methods::pw_scatter_p(), pw_methods::pw_scatter_s(), pw_methods::pw_smoothing(), 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_scale_deriv(), pw_methods::pw_structure_factor(), realspace_grid_cube::pw_to_cube(), pw_methods::pw_zero(), xc_perdew_zunger::pz_lda_eval(), xc_perdew_zunger::pz_lsd_eval(), mc_move_control::q_move_accept(), qs_ks_qmmm_methods::qmmm_calculate_energy(), qmmm_topology_util::qmmm_connectivity_control(), qmmm_topology_util::qmmm_coordinate_control(), qmmm_main::qmmm_create_force_env_low(), qmmm_gpw_forces::qmmm_debug_forces(), qmmm_gpw_energy::qmmm_el_coupling(), 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(), qmmm_gpw_forces::qmmm_forces_with_gaussian(), qmmm_gpw_forces::qmmm_forces_with_gaussian_LG(), qmmm_gpw_forces::qmmm_forces_with_gaussian_LR(), qs_ks_qmmm_methods::qmmm_modify_hartree_pot(), ep_methods::qs_check_i_alloc(), qs_environment_methods::qs_create_task_list(), qs_diis::qs_diis_b_check_i_alloc(), qs_diis::qs_diis_b_clear(), qs_diis::qs_diis_b_create(), qs_diis::qs_diis_b_step(), 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_berry_phase(), qs_efield_berry::qs_efield_integrals(), qs_efield_berry::qs_efield_mo_derivatives(), qs_scf_post_gpw::qs_elf_calc(), qs_energy::qs_energies_rtp(), qs_energy::qs_energies_scf(), qs_environment_methods::qs_env_rebuild_pw_env(), qs_environment_methods::qs_env_rebuild_rho(), qs_environment_types::qs_env_reorthogonalize_vectors(), qs_environment_methods::qs_env_setup(), qs_environment_methods::qs_env_update_s_mstruct(), qs_force::qs_forces(), qs_environment::qs_init_subsys(), qs_ks_methods::qs_ks_build_kohn_sham_matrix(), qs_ks_methods::qs_ks_create(), cp_ddapc::qs_ks_ddapc(), qs_ks_methods::qs_ks_did_change(), 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_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(), md_run::qs_mol_dyn_low(), qs_moments::qs_moment_berry_phase(), qs_moments::qs_moment_locop(), qs_ot::qs_ot_generate_rotation(), 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(), qs_ot::qs_ot_get_orbitals_ref(), qs_ot::qs_ot_get_p(), qs_ot::qs_ot_on_the_fly_localize(), qs_ot::qs_ot_p2m_diag(), qs_ot::qs_ot_p2m_taylor(), qs_ot::qs_ot_ref_chol(), qs_ot::qs_ot_ref_lwdn(), qs_ot::qs_ot_ref_poly(), qs_ot::qs_ot_refine(), qs_ot::qs_ot_rot_mat_derivative(), qs_loc_methods::qs_print_cubes(), qs_rho_methods::qs_rho_rebuild(), qs_rho_methods::qs_rho_update_rho(), qs_scf::qs_scf_loop_do_ot(), qs_scf::qs_scf_loop_print(), qs_scf_post_gpw::qs_scf_post_charges(), qs_scf_post_gpw::qs_scf_post_efg(), qs_scf_post_gpw::qs_scf_post_elf(), qs_scf_post_gpw::qs_scf_post_epr(), qs_scf_post_gpw::qs_scf_post_et(), qs_scf_post_gpw::qs_scf_post_gemopt(), qs_scf_post_gpw::qs_scf_post_loc_dip(), qs_scf_post_gpw::qs_scf_post_molopt(), qs_scf_post_gpw::qs_scf_post_moments(), qs_scf_post_gpw::qs_scf_post_occ_cubes(), qs_scf_post_gpw::qs_scf_post_optc(), qs_scf_post_gpw::qs_scf_post_unocc_cubes(), qs_scf_post_gpw::qs_scf_post_xray(), qs_scf::qs_scf_print_summary(), tamc_run::qs_tamc(), qs_vxc::qs_vxc_create(), qs_main::quickstep_create_force_env(), bfgs_optimizer::rat_fun_opt(), constraint::rattle_control(), constraint::rattle_roll_control(), topology_amber::rdparm_amber_8(), atomic_kind_types::read_atomic_kind(), atomic_kind_types::read_atomic_kind_set(), atoms_input::read_atoms_input(), 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(), topology_amber::read_connectivity_amber(), topology_cif::read_coordinate_cif(), topology_cp2k::read_coordinate_cp2k(), topology_amber::read_coordinate_crd(), topology_gromos::read_coordinate_g96(), topology_pdb::read_coordinate_pdb(), topology_xtl::read_coordinate_xtl(), topology_xyz::read_coordinate_xyz(), force_fields_input::read_eam_data(), force_fields_ext::read_force_field_amber(), force_fields_ext::read_force_field_charmm(), force_fields_ext::read_force_field_gromos(), mc_control::read_mc_restart(), mc_types::read_mc_section(), cp_control_utils::read_mgrid_section(), qs_mo_types::read_mo_set_from_restart(), mp2_setup::read_mp2_section(), cp_control_utils::read_qs_section(), optimize_input::read_reference_data(), qs_mo_types::read_rt_mos_from_restart(), atoms_input::read_shell_coord_input(), topology_gromos::read_topology_gromos(), topology_psf::read_topology_psf(), topology_input::read_topology_section(), qs_scf_block_davidson::reduce_extended_space(), rpa_communication::release_buffer(), admm_methods::remove_ks_matrix(), input_cp2k_check::remove_restart_info(), dimer_methods::remove_rot_transl_component(), qs_tddfpt_utils::reorthogonalize(), replica_types::rep_env_calc_e_f(), replica_types::rep_env_local_index(), replica_types::rep_env_release(), replica_types::rep_env_retain(), replica_types::rep_env_sync(), replica_types::rep_env_sync_results(), replica_types::rep_env_write(), mp2_ri_gpw::replicate_iaK_2intgroup(), mp2_gpw::replicate_mat_to_subgroup(), dm_ls_scf::report_matrix_sparsity(), force_env_utils::rescale_forces(), xc_adiabatic_utils::rescale_xc_potential(), cp_ddapc_forces::reset_ch_pulay(), md_vel_utils::reset_vcom(), qs_resp::resp_fit(), metadynamics_utils::restart_hills(), qmmm_image_charge::restart_image_matrix(), extended_system_init::restart_nose(), restraint::restraint_control(), cp_ddapc_forces::restraint_functional_force(), cp_ddapc_util::restraint_functional_potential(), qs_loc_utils::retain_history(), hfx_ri_methods::ri_energy_potential(), qs_scf_block_davidson::ritz_coefficients(), motion_utils::rot_ana(), mc_coordinates::rotate_molecule(), qs_loc_utils::rotate_state_to_ref(), cg_utils::rotmin_2pnt(), rpa_ri_gpw::rpa_ri_compute_en(), qs_operators_ao::rRc_xyz_ao(), qs_operators_ao::rRc_xyz_der_ao(), task_list_methods::rs_distribute_matrix(), realspace_grid_types::rs_grid_create(), realspace_grid_types::rs_grid_create_descriptor(), realspace_grid_types::rs_grid_mult_and_add(), realspace_grid_types::rs_grid_reorder_ranks(), realspace_grid_types::rs_grid_zero(), realspace_grid_types::rs_pw_transfer(), library_tests::rs_pw_transfer_test(), ps_wavelet_types::RS_z_slice_distribution(), rt_propagation_output::rt_calculate_orthonormality(), rt_propagation_output::rt_convergence(), 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_density_matrix(), rtp_admm_methods::rtp_admm_fit_mo_coeffs(), rtp_admm_methods::rtp_admm_merge_ks_matrix(), rtp_admm_methods::rtp_fit_mo_coeffs_none(), rtp_admm_methods::rtp_purify_dm_cauchy(), optimize_input::run_optimize_input(), rt_propagation::run_propagation(), s_square_methods::s2_restraint(), ps_wavelet_util::S_FFT_dimensions(), rt_propagation_methods::s_matrices_create(), ps_wavelet_base::S_PoissonSolver(), ps_wavelet_util::scale_and_distribute(), scf_control_types::scf_c_create(), scf_control_types::scf_c_read_parameters(), scf_control_types::scf_c_write_parameters(), qs_scf::scf_env_check_i_alloc(), qs_scf::scf_env_cleanup(), qs_scf_types::scf_env_create(), qs_scf_methods::scf_env_density_mixing(), qs_scf_types::scf_env_did_change(), qs_scf::scf_env_do_scf(), qs_scf::scf_env_initial_rho_setup(), qs_scf_post_dftb::scf_post_calculation_dftb(), qs_scf_post_gpw::scf_post_calculation_gpw(), qs_scf_post_se::scf_post_calculation_se(), qs_ks_scp_methods::scp_calculate_gpw_energy(), qs_ks_scp_methods::scp_calculate_qmmm_energy(), scp_environment::scp_dft_init(), qs_ks_scp_methods::scp_modify_hartree_pot(), scp_dispersion::scp_nddo_dispersion(), scp_environment::scp_nddo_init(), scp_dispersion::scp_qs_dispersion(), scp_energy::scp_qs_energies(), scp_rspw_methods::scp_qs_rspw_rebuild(), scp_rho_methods::scp_rho_create(), scp_rho_types::scp_rho_release(), scp_rspw_types::scp_rspw_release(), scptb_core_interactions::scptb_core_interaction(), se_core_core::se_core_core_interaction(), se_ga_tools::se_ga_diag_add(), se_ga_tools::se_ga_initialize(), se_ga_tools::se_ga_put_pmatrix(), input_cp2k_restarts::section_coord_val_set(), input_parsing::section_vals_parse(), input_cp2k_restarts::section_velocity_val_set(), qs_gspace_mixing::self_consistency_check(), colvar_utils::set_colvars_target(), bfgs_optimizer::set_hes_eig(), qs_loc_utils::set_loc_wfn_lists(), qs_mo_types::set_mo_occupation_1(), qs_mo_types::set_mo_occupation_2(), qs_mo_types::set_mo_occupation_3(), pair_potential::set_potparm_index(), extended_system_mapping::setup_adiabatic_thermostat(), extended_system_mapping::setup_nhc_thermostat(), manybody_siepmann::setup_siepmann_arrays(), manybody_tersoff::setup_tersoff_arrays(), md_vel_utils::setup_velocities(), ai_onecenter::sg_coulomb(), ai_onecenter::sg_erf(), ai_onecenter::sg_exchange(), constraint::shake_control(), constraint::shake_roll_control(), constraint::shake_update_targets(), qs_ks_methods::sic_explicit_orbitals(), qs_scf_methods::simple_eigensolver(), fist_neighbor_lists::sort_neighbor_lists(), pw_grids::sort_shells(), splines_types::spline_env_create(), pair_potential::spline_nonbond_control(), spme::spme_evaluate(), 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(), metadynamics_utils::synchronize_multiple_walkers(), tamc_run::tamc_force(), tamc_run::tamc_position_colvar(), tamc_run::tamc_velocities_colvar(), rt_matrix_exp::taylor_full_complex(), rt_matrix_exp::taylor_only_imaginary(), qs_tddfpt_module::tddfpt_calculation(), md_vel_utils::temperature_control(), manybody_tersoff::tersoff_forces(), xc_tfw::tfw_lda_eval(), xc_tfw::tfw_lsd_eval(), stm_images::th_stm_image(), thermostat_mapping::thermostat_mapping_region(), thermostat_mapping::thermostat_mapping_region_low(), xc_thomas_fermi::thomas_fermi_lda_eval(), xc_thomas_fermi::thomas_fermi_lsd_eval(), 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_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_onfo(), topology_generate_util::topology_generate_ub(), topology_util::topology_molecules_check(), topology_multiple_unit_cell::topology_muc(), topology_util::topology_reorder_atoms(), topology_util::topology_set_atm_mass(), xc_tpss::tpss_lda_eval(), xc_tpss::tpss_lsd_eval(), dm_ls_scf_curvy::transform_matrix_orth(), 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(), bfgs_optimizer::trust_radius(), cg_utils::tslmin_2pnt(), free_energy_methods::ui_check_convergence(), free_energy_methods::ui_check_norm_sc(), free_energy_methods::ui_check_norm_sc_low(), free_energy_methods::ui_check_trend(), input_cp2k_restarts::update_cell_section(), rt_propagation_methods::update_core_and_matrices(), input_cp2k_restarts::update_dipoles_section(), input_cp2k_restarts::update_input(), qs_ks_atom::update_ks_atom(), input_cp2k_restarts::update_motion(), input_cp2k_restarts::update_motion_helium(), input_cp2k_restarts::update_motion_pint(), input_cp2k_restarts::update_motion_release(), dm_ls_scf_curvy::update_p_exp(), particle_types::update_particle_set(), hfx_screening_methods::update_pmax_mat(), input_cp2k_restarts::update_quadrupoles_section(), scp_density_methods::update_rhoscp(), input_cp2k_restarts::update_subsys(), input_cp2k_restarts::update_subsys_release(), bfgs_optimizer::update_trust_rad(), input_parsing::val_create_parsing(), vibrational_analysis::vb_anal(), qs_dispersion_nonloc::vdW_energy(), velocity_verlet_control::velocity_verlet(), hartree_local_methods::Vh_1c_gg_integrals(), virial_methods::virial_evaluate(), ai_geminals::vrr(), xc_vwn::vwn_lda_eval(), xc_vwn::vwn_lsd_eval(), xc_atom::vxc_of_r_new(), qs_wf_history_methods::wfi_change_memory_depth(), qs_wf_history_methods::wfi_create(), qs_wf_history_methods::wfi_extrapolate(), qs_wf_history_methods::wfi_set_history_variables(), qs_scf_post_gpw::wfn_mix(), qs_wf_history_methods::wfs_duplicate_snapshot(), qs_wf_history_methods::wfs_update(), atomic_kind_types::write_atomic_kind_set(), qs_scf_post_se::write_available_results(), qs_scf_post_gpw::write_available_results(), bfgs_optimizer::write_bfgs_hessian(), input_cp2k_restarts::write_binary_restart(), input_cp2k_restarts::write_binary_thermostats_nose(), topology_pdb::write_coordinate_pdb(), cp_control_utils::write_dft_control(), qs_dispersion_pairpot::write_dispersion(), atomic_kind_types::write_gto_basis_sets(), qmmm_image_charge::write_image_matrix(), dm_ls_scf_qs::write_matrix_to_cube(), mc_control::write_mc_restart(), qs_scf_post_gpw::write_mo_dependent_results(), qs_scf_post_gpw::write_mo_free_results(), qs_mo_types::write_mo_set_low(), qs_mo_types::write_mo_set_to_restart(), molecule_kind_types::write_molecule_kind_set(), mc_move_control::write_move_stats(), qs_neighbor_lists::write_neighbor_distribution(), population_analyses::write_orbpop(), particle_types::write_particle_coordinates(), particle_types::write_particle_distances(), cp_control_utils::write_qs_control(), particle_types::write_qs_particle_coordinates(), input_cp2k_restarts::write_restart(), qs_mo_types::write_rt_mos_to_restart(), scp_restarts::write_scp_coeff_set(), particle_types::write_structure_data(), cp_symmetry::write_symmetry(), topology_psf::write_topology_psf(), motion_utils::write_trajectory(), fft_tools::x_to_yz(), xc_xalpha::xalpha_lda_eval(), xc_xalpha::xalpha_lsd_eval(), xas_methods::xas(), xas_tp_scf::xas_do_tp_scf(), xas_restart::xas_initialize_rho(), xas_restart::xas_read_restart(), xas_restart::xas_write_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::xc_exc_calc(), xc_derivatives::xc_functional_eval(), xc::xc_prep_2nd_deriv(), xc::xc_rho_set_and_dset_create(), xc::xc_vxc_pw_create(), xas_tp_scf::xes_scf_once(), 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(), xc_xwpbe::xwpbe_lsd_eval(), fft_tools::xz_to_yz(), fft_tools::yz_to_x(), and fft_tools::yz_to_xz().

Here is the call graph for this function:

subroutine,public timings::timestop ( INTEGER,intent(in)  handle)

End timer.

History
none
Author:
JGH

Definition at line 249 of file timings.f90.

References machine::m_flush(), dbcsr_machine::m_walltime(), and timers_stack.

Here is the call graph for this function:

subroutine,public timings::timings_setup_tracing ( INTEGER,intent(in)  trace_max,
INTEGER,intent(in)  unit_nr,
CHARACTER(len=13),intent(in)  trace_str,
CHARACTER(len=default_string_length),dimension(:),intent(in),optional  routine_names 
)

Set routine tracer.

Parameters:
trace_maxmaximum number of calls reported per routine. Setting this to zero disables tracing.
unit_nroutput unit used for printing the trace-messages
trace_strshort info-string which is printed along with every message
routine_namesList of routine-names. If provided only these routines will be traced.
History
12.2012 added ability to trace only certain routines [ole]
Author:
JGH

Definition at line 342 of file timings.f90.

References routine_name2id(), and timers_stack.

Here is the call graph for this function:

Variable Documentation

CHARACTER(len=*),parameter,private timings::moduleN = 'timings'

Definition at line 55 of file timings.f90.

TYPE(list_timerenv_type),save,private timings::timers_stack

Definition at line 56 of file timings.f90.

Referenced by add_timer_env(), get_timer_env(), print_stack(), rm_timer_env(), routine_name2id(), timeset(), timestop(), and timings_setup_tracing().

Generated by  doxygen 1.7.3