|
CP2K 2.4 (Revision 12889)
|
routines to handle the output, The idea is to remove the decision of wheter to output and what to output from the code that does the output, and centralize it here. More...
Classes | |
| struct | cp_out_flags_type |
| stores the flags_env controlling the output of properties More... | |
Functions | |
| subroutine, public | cp_print_key_section_create (print_key_section, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, supported_feature, unit_str, error) |
| creates a print_key section | |
| function, public | cp_print_key_should_output (iteration_info, basis_section, print_key_path, used_print_key, first_time, error) |
| returns what should be done with the given proprety if btest(res,cp_p_store) then the property should be stored in memory if btest(res,cp_p_file) then the property should be print ed to a file if res==0 then nothing should be done | |
| LOGICAL, public | cp_printkey_is_on (iteration_info, print_key, error) |
| returns true if the printlevel activates this printkey does not look if this iteration it should be printed | |
| function | cp_printkey_is_iter (iteration_info, print_key, first_time, error) |
| returns if the actual iteration matches those selected by the given printkey. Does not check it the prinkey is active (at the actual print_level) | |
| CHARACTER(len=default_string_length), public | cp_iter_string (iter_info, print_key, for_file, error) |
| returns the iteration string, a string that is useful to create unique filenames (once you trim it) | |
| subroutine, public | cp_iterate (iteration_info, last, iter_nr, increment, iter_nr_out, error) |
| adds one to the actual iteration | |
| subroutine, public | cp_add_iter_level (iteration_info, level_name, n_rlevel_new, error) |
| Adds an iteration level. | |
| subroutine, public | cp_rm_iter_level (iteration_info, level_name, n_rlevel_att, error) |
| Removes an iteration level. | |
| CHARACTER(len=default_path_length), public | cp_print_key_generate_filename (logger, print_key, middle_name, extension, my_local, error) |
| Utility function that retuns a unit number to write the print key. Might open a file with a unique filename, generated from the print_key name and iteration info. | |
| INTEGER, public | cp_print_key_unit_nr (logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, error) |
| subroutine, public | cp_print_key_finished_output (unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, error) |
| should be called after you finish working with a unit obtained with cp_print_key_unit_nr, so that the file that might have been opened can be closed. | |
| subroutine, public | cp_print_key_log (logger, basis_section, print_key_path, extension, message, middle_name, local, log_filename, ignore_should_output, on_file, error) |
| utility method to print out a string | |
Variables | |
| LOGICAL, parameter, private | debug_this_module = .TRUE. |
| CHARACTER(len=*), parameter, private | moduleN = 'cp_output_handling' |
| INTEGER, parameter, public | cp_p_file_if = 3 |
| INTEGER, parameter, public | cp_p_store_if = 4 |
| INTEGER, parameter, public | cp_p_store = 2 |
| INTEGER, parameter, public | cp_p_file = 1 |
| INTEGER, parameter, public | cp_p_file_each = 5 |
| INTEGER, parameter, public | cp_p_store_each = 6 |
| INTEGER, parameter, public | cp_p_calc = 7 |
| INTEGER, parameter, public | cp_out_none = 0 |
| INTEGER, parameter, public | cp_out_file_if = IBSET(0, cp_p_file_if) |
| INTEGER, parameter, public | cp_out_store_if = IBSET(0, cp_p_store_if) |
| INTEGER, parameter, public | cp_out_file = IBSET(0, cp_p_file) |
| INTEGER, parameter, public | cp_out_store = IBSET(0, cp_p_store) |
| INTEGER, parameter, public | cp_out_calc = IBSET(0, cp_p_calc) |
| INTEGER, parameter, public | cp_out_file_each = IBSET(0, cp_p_file_each) |
| INTEGER, parameter, public | cp_out_store_each = IBSET(0, cp_p_store_each) |
| INTEGER, parameter, public | cp_out_default = cp_out_file_if |
| INTEGER, save, private | last_flags_id = 0 |
routines to handle the output, The idea is to remove the decision of wheter to output and what to output from the code that does the output, and centralize it here.
| subroutine,public cp_output_handling::cp_add_iter_level | ( | TYPE(cp_iteration_info_type),pointer | iteration_info, |
| CHARACTER(LEN=*),intent(in) | level_name, | ||
| INTEGER,intent(out),optional | n_rlevel_new, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Adds an iteration level.
| iteration_info | the iteration info to which an iteration level has to be added |
| level_name | the name of this level, for pretty printing only, right now |
| n_level_new | number of iteration levels after this call |
| error | variable to control error logging, stopping,... see module cp_error_handling |
Definition at line 651 of file cp_output_handling.f90.
Referenced by cp2k_runs::cp2k_run(), cell_opt::cp_cell_opt(), geo_opt::cp_geo_opt(), geo_opt::cp_rot_opt(), bsse::do_bsse_calculation(), optimize_input::force_matching(), helium_sampling::helium_do_run(), metadynamics::hills(), linOp::linOp(), neb_methods::neb(), shell_opt::optimize_shell_core(), pint_methods::pint_do_run(), md_run::qs_mol_dyn_low(), tamc_run::qs_tamc(), replica_methods::rep_env_init_low(), rt_propagation::run_propagation(), qs_scf::scf_env_do_scf(), ep_methods::stupid_solve(), and xas_tp_scf::xas_do_tp_scf().
Here is the caller graph for this function:| CHARACTER(len=default_string_length),public cp_output_handling::cp_iter_string | ( | TYPE(cp_iteration_info_type),pointer | iter_info, |
| TYPE(section_vals_type),optional,pointer | print_key, | ||
| LOGICAL,intent(in),optional | for_file, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
returns the iteration string, a string that is useful to create unique filenames (once you trim it)
| iter_info | the iteration info from where to take the iteration number |
| print_key | the print key to optionally show the last iteration symbolically |
| for_file | if the string is to be used for file generation (and should consequently ignore some iteration levels depending on COMMON_ITERATION_LEVELS). Defaults to false. |
| error | variable to control error logging, stopping,... see module cp_error_handling |
Definition at line 539 of file cp_output_handling.f90.
References string_utilities::compress().
Referenced by qs_loc_methods::centers_spreads_berry(), qs_loc_methods::centers_spreads_pipek(), cp_print_key_generate_filename(), cp_print_key_unit_nr(), fp_methods::fp_eval(), qs_loc_methods::print_wannier_centers(), qs_loc_methods::print_wannier_traj(), ep_methods::qs_check_i_alloc(), and qs_scf_post_gpw::qs_scf_post_loc_dip().
Here is the call graph for this function:
Here is the caller graph for this function:| subroutine,public cp_output_handling::cp_iterate | ( | TYPE(cp_iteration_info_type),pointer | iteration_info, |
| LOGICAL,intent(in),optional | last, | ||
| INTEGER,intent(in),optional | iter_nr, | ||
| INTEGER,intent(in),optional | increment, | ||
| INTEGER,intent(out),optional | iter_nr_out, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
adds one to the actual iteration
| iteration_info | the iteration info to update |
| last | if this iteration is the last one (defaults to false) |
| error | variable to control error logging, stopping,... see module cp_error_handling |
Definition at line 604 of file cp_output_handling.f90.
Referenced by f77_interface::calc_energy_force(), cg_optimizer::cp_cg_main(), bfgs_optimizer::geoopt_bfgs(), cp_lbfgs_geo::geoopt_lbfgs(), and ep_methods::stupid_solve().
Here is the caller graph for this function:| subroutine,public cp_output_handling::cp_print_key_finished_output | ( | INTEGER,intent(inout) | unit_nr, |
| TYPE(cp_logger_type),pointer | logger, | ||
| TYPE(section_vals_type),pointer | basis_section, | ||
| CHARACTER(len=*),intent(in),optional | print_key_path, | ||
| LOGICAL,intent(in),optional | local, | ||
| LOGICAL,intent(in),optional | ignore_should_output, | ||
| LOGICAL,intent(in),optional | on_file, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
should be called after you finish working with a unit obtained with cp_print_key_unit_nr, so that the file that might have been opened can be closed.
the inputs should be exactly the same of the corresponding cp_print_key_unit_nr
Definition at line 1014 of file cp_output_handling.f90.
References cp_files::close_file(), cp_p_file, cp_print_key_should_output(), CPPostcondition, and error.
Referenced by md_vel_utils::angvel_control(), atom_basis::atom_basis_opt(), atom::atom_code(), atom_energy::atom_energy_opt(), atom_pseudo::atom_pseudo_opt(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), paw_proj_set_types::build_projector(), scptb_ks_matrix::build_scptb_ks_matrix(), se_fock_matrix_mpi::build_se_fock_matrix(), se_fock_matrix_ga::build_se_fock_matrix(), et_coupling::calc_et_coupling(), qs_dispersion_pairpot::calculate_dispersion_pairpot(), qs_initial_guess::calculate_first_density_matrix(), neb_utils::check_convergence(), ewald_spline_util::check_spline_interp_TabLR(), force_fields_util::clean_intra_force_kind(), colvar_methods::colvar_read(), averages_types::compute_averages(), md_vel_utils::comvel_control(), topology::connectivity_control(), wannier_states::construct_wannier_states(), topology::coordinate_control(), cp2k_debug::cp2k_debug_energy_and_forces(), environment::cp2k_finalize(), environment::cp2k_read(), environment::cp2k_setup(), cp_ddapc::cp_ddapc_apply_CD(), cp_ddapc::cp_ddapc_apply_RF(), cp_ddapc::cp_ddapc_apply_RS(), cp_ddapc_util::cp_ddapc_init(), dimer_methods::cp_eval_at_ts(), cp_lbfgs_optimizer_gopt::cp_opt_gopt_step(), cp_print_key_log(), qs_linres_op::current_operators(), gaussian_gridlevels::destroy_gaussian_gridlevel(), distribution_optimize::distribute_2d_monte_carlo(), qs_scf_diagonalization::do_block_davidson_diag(), qs_scf_diagonalization::do_block_krylov_diag(), free_energy_methods::dump_ac_info(), neb_io::dump_neb_info(), ep_methods::ep_env_calc_e0(), ep_methods::ep_env_transfer_psi0(), qs_linres_epr_utils::epr_env_init(), ewald_pw_types::ewald_pw_init(), farming_methods::farming_parse_input(), fist_environment::fist_init(), fist_pol_scf::fist_pol_evaluate_cg(), fist_pol_scf::fist_pol_evaluate_sc(), force_env_methods::force_env_calc_energy_force(), force_env_methods::force_env_calc_num_pressure(), force_fields_util::force_field_pack(), force_fields_util::force_field_qeff_output(), fp_types::fp_env_write(), free_energy_methods::free_energy_evaluate(), cp_ddapc_util::get_ddapc(), hfx_types::hfx_print_info(), topology_psf::idm_psf(), qs_rho0_methods::init_rho0(), orbital_transformation_matrices::init_spherical_harmonics(), md_vel_utils::initialize_cascade(), md_vel_utils::initialize_velocities(), qs_linres_op::issc_operators(), qs_kpp1_env_methods::kpp1_calc_k_p_p1(), library_tests::lib_test(), qs_linres_module::linres_calculation(), qs_linres_module::linres_init(), fist_neighbor_list_control::list_control(), force_env_methods::mixed_energy_forces(), mode_selective::molden_guess(), molden_utils::molden_out(), mp2::mp2_main(), mode_selective::ms_out(), scf_control_types::ot_diag_read_input(), qs_ot_scf::ot_scf_mini(), qs_ot_scf::ot_scf_read_input(), qs_p_env_methods::p_env_psi0_changed(), barostat_utils::print_barostat_status(), qmmm_init::print_image_charge_info(), metadynamics_utils::print_metadyn_info(), qmmm_init::print_qmmm_charges(), qmmm_init::print_qmmm_links(), topology_psf::psf_post_process(), hfx_admm_utils::pw_hfx(), 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(), force_env_methods::qmmm_energy_and_forces_low(), qmmm_gpw_forces::qmmm_forces(), qmmm_gaussian_init::qmmm_gaussian_initialize(), qmmm_per_elpot::qmmm_per_potential_init(), qs_diis::qs_diis_b_check_i_alloc(), qs_diis::qs_diis_b_step(), 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(), environment::read_cp2k_section(), force_fields_input::read_eam_data(), ewald_environment_types::read_ewald_section(), force_fields_ext::read_force_field_amber(), force_fields_ext::read_force_field_charmm(), force_fields_ext::read_force_field_gromos(), environment::read_global_section(), simpar_methods::read_md_section(), mp2_setup::read_mp2_section(), topology_gromos::read_topology_gromos(), topology_psf::read_topology_psf(), motion_utils::rot_ana(), rt_propagation_output::rt_prop_output(), scf_control_types::scf_c_write_parameters(), qs_ks_scp_methods::scp_modify_hartree_pot(), ewald_spline_util::Setup_Ewald_Spline(), stm_images::stm_cubes(), ep_methods::stupid_solve(), metadynamics_utils::synchronize_multiple_walkers(), qs_tddfpt_module::tddfpt_calculation(), md_vel_utils::temperature_control(), thermostat_methods::thermostat_info(), 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_util::topology_reorder_atoms(), topology_util::topology_set_atm_mass(), vibrational_analysis::vb_anal(), qs_wf_history_methods::wfi_extrapolate(), atomic_kind_types::write_atomic_kind_set(), cell_types::write_cell(), topology_pdb::write_coordinate_pdb(), qs_interactions::write_core_charge_radii(), cp_control_utils::write_dft_control(), qs_dispersion_pairpot::write_dispersion(), particle_types::write_fist_particle_coordinates(), qs_interactions::write_geminal_radii(), atomic_kind_types::write_gto_basis_sets(), qs_interactions::write_kind_radii(), lri_environment_types::write_lripaw_basis_sets(), molecule_kind_types::write_molecule_kind_set(), reftraj_util::write_output_reftraj(), particle_types::write_particle_distances(), qs_interactions::write_paw_radii(), qs_interactions::write_pgf_orb_radii(), qs_interactions::write_ppl_radii(), qs_interactions::write_ppnl_radii(), cp_control_utils::write_qs_control(), particle_types::write_qs_particle_coordinates(), motion_utils::write_simulation_cell(), motion_utils::write_stress_tensor(), particle_types::write_structure_data(), cp_symmetry::write_symmetry(), topology_psf::write_topology_psf(), motion_utils::write_trajectory(), and xas_control::write_xas_control().
Here is the call graph for this function:| CHARACTER(len=default_path_length),public cp_output_handling::cp_print_key_generate_filename | ( | TYPE(cp_logger_type),pointer | logger, |
| TYPE(section_vals_type),pointer | print_key, | ||
| CHARACTER(len=*),intent(in),optional | middle_name, | ||
| CHARACTER(len=*),intent(in) | extension, | ||
| LOGICAL,intent(in) | my_local, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Utility function that retuns a unit number to write the print key. Might open a file with a unique filename, generated from the print_key name and iteration info.
Normally a valid unit (>0) is returned only if cp_print_key_should_output says that the print_key should be printed, and if the unit is global only the io node has a valid unit. So in many cases you can decide if you should print just checking if the returned units is bigger than 0.
IMPORTANT you should call cp_finished_output when an iteration output is finished (to immediately close the file that might have been opened)
| logger | the logger for the parallel environment, iteration info and filename generation |
| basis_section | section that contains the printkey |
| print_key_path | path to the printkey- "%" between sections, and optionally a "/" and a logical flag to check). Might be empty. |
| local | if the unit should be local to this task, or global to the program (defaults to false). |
| log_filename | if a small log with the filename should be written to the main log (defaults to false) |
| extension | extension to be applied to the filename (including the ".") |
| middle_name | name to be added to the generated filename, useful when print_key activates different distinct outputs, to be able to distinguish them |
| ignore_should_output | if true always returns a valid unit (ignoring cp_print_key_should_output) |
| error | variable to control error logging, stopping,... see module cp_error_handling |
Definition at line 768 of file cp_output_handling.f90.
References cp_iter_string(), and error.
Referenced by cp_print_key_unit_nr().
Here is the call graph for this function:
Here is the caller graph for this function:| subroutine,public cp_output_handling::cp_print_key_log | ( | TYPE(cp_logger_type),pointer | logger, |
| TYPE(section_vals_type),pointer | basis_section, | ||
| CHARACTER(len=*),intent(in),optional | print_key_path, | ||
| CHARACTER(len=*),intent(in) | extension, | ||
| CHARACTER(len=*),intent(in) | message, | ||
| CHARACTER(len=*),intent(in),optional | middle_name, | ||
| LOGICAL,intent(in),optional | local, | ||
| LOGICAL,intent(in),optional | log_filename, | ||
| LOGICAL,intent(in),optional | ignore_should_output, | ||
| LOGICAL,intent(in),optional | on_file, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
utility method to print out a string
| logger | the logger for the parallel environment, iteration info and filename generation |
| basis_section | section that contains the printkey |
| print_key_path | path to the printkey- "%" between sections, and optionally a "/" and a logical flag to check). Might be empty. |
| extension | extension to be applied to the filename (including the ".") |
| message | the message to write |
| local | if the unit should be local to this task, or global to the program (defaults to false). |
| log_filename | if a small log with the filename should be written to the main log (defaults to false) |
| middle_name | name to be added to the generated filename, useful when print_key activates different distinct outputs, to be able to distinguish them |
| ignore_should_output | if true always returns a valid unit (ignoring cp_print_key_should_output) |
| error | variable to control error logging, stopping,... see module cp_error_handling |
Definition at line 1082 of file cp_output_handling.f90.
References cp_print_key_finished_output(), cp_print_key_unit_nr(), and error.
Referenced by ep_methods::ep_env_calc_e0(), and ep_methods::ep_env_init_low().
Here is the call graph for this function:
Here is the caller graph for this function:| subroutine,public cp_output_handling::cp_print_key_section_create | ( | TYPE(section_type),pointer | print_key_section, |
| CHARACTER(len=*),intent(in) | name, | ||
| CHARACTER(len=*),intent(in) | description, | ||
| INTEGER,intent(in),optional | print_level, | ||
| CHARACTER(LEN=*),dimension(:),intent(in),optional | each_iter_names, | ||
| INTEGER,dimension(:),intent(in),optional | each_iter_values, | ||
| INTEGER,intent(in),optional | add_last, | ||
| CHARACTER(LEN=*),intent(in),optional | filename, | ||
| INTEGER,intent(in),optional | common_iter_levels, | ||
| INTEGER,dimension(:),optional | citations, | ||
| LOGICAL,intent(in),optional | supported_feature, | ||
| CHARACTER(LEN=*),intent(in),optional | unit_str, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
creates a print_key section
| print_key_section | the print key to create |
| name | the name of the print key |
| description | the description of the print key |
| print_level | print level starting at which the printing takes place (defaults to debug_print_level) |
| error | variable to control error logging, stopping,... see module cp_error_handling |
| unit_str | specifies an unit of measure for output quantity. If not provided the control is totally left to how the output was coded (i.e. USERS have no possibility to change it) |
Definition at line 154 of file cp_output_handling.f90.
References input_constants::add_last_no, cp_out_default, error, input_keyword_types::keyword_create(), and input_section_types::section_add_keyword().
Referenced by input_cp2k_distribution::create_2d_mc_section(), input_cp2k_atom::create_atom_print_section(), input_cp2k_atprop::create_atprop_section(), input_cp2k_motion::create_avgs_section(), input_cp2k_motion::create_band_section(), input_cp2k_dft::create_becke_restraint_section(), input_cp2k_motion::create_bfgs_section(), input_cp2k_motion::create_cell_opt_section(), input_cp2k_dft::create_chebyshev_section(), input_cp2k_colvar::create_colvar_section(), input_cp2k_constraints::create_constraint_section(), input_cp2k_properties_dft::create_current_section(), input_cp2k_dft::create_ddapc_restraint_section(), input_cp2k::create_debug_section(), input_cp2k_dft::create_density_fitting_section(), input_cp2k_mm::create_dipoles_section(), input_cp2k_eip::create_eip_print_section(), input_cp2k_dft::create_ep_section(), input_cp2k_properties_dft::create_epr_section(), input_cp2k_properties_dft::create_et_coupling_section(), input_cp2k_poisson::create_ewald_section(), input_cp2k_force_eval::create_f_env_print_section(), input_cp2k::create_farming_section(), input_cp2k_free_energy::create_fe_section(), input_cp2k_motion::create_fp_section(), input_cp2k_subsys::create_gen_print_section(), input_cp2k_motion::create_geoopt_section(), input_cp2k::create_global_section(), input_cp2k_poisson::create_gspace_interp_section(), input_cp2k_dft::create_gspace_interp_section(), input_cp2k_motion::create_helium_section(), input_cp2k_hfx::create_hf_load_balance_section(), input_cp2k_hfx::create_hf_ri_section(), input_cp2k_hfx::create_hfx_section(), input_cp2k_dft::create_implicit_solv_section(), input_cp2k_dft::create_interp_section(), input_cp2k_dft::create_kg_section(), input_cp2k_properties_dft::create_linres_section(), input_cp2k_dft::create_localize_section(), input_cp2k_motion::create_md_print_section(), input_cp2k_free_energy::create_metadyn_section(), input_cp2k_dft::create_mo_cubes_section(), input_cp2k_vib::create_mode_selective_section(), input_cp2k_dft::create_molecular_states_section(), input_cp2k_motion::create_motion_section(), input_cp2k_mp2::create_mp2_section(), input_cp2k_poisson::create_multipole_section(), input_cp2k_properties_dft::create_nmr_section(), input_cp2k_motion::create_opt_band_section(), input_optimize_input::create_optimize_input_section(), input_cp2k_motion::create_pint_section(), input_cp2k_dft::create_print_bsse_section(), input_cp2k_dft::create_print_dft_section(), input_cp2k_mixed::create_print_mix_section(), input_cp2k_mm::create_print_mm_section(), input_cp2k_qmmm::create_print_qmmm_section(), input_cp2k_resp::create_print_resp_section(), input_cp2k_thermostats::create_print_section(), input_cp2k_barostats::create_print_section(), input_cp2k_vib::create_print_vib_section(), input_cp2k_properties_dft::create_properties_section(), input_cp2k_qmmm::create_qmmm_force_mixing_section(), input_cp2k_qmmm::create_qmmm_interp_section(), input_cp2k_qmmm::create_qmmm_periodic_section(), input_cp2k_motion::create_reftraj_section(), input_cp2k_properties_dft::create_restraint_A(), input_cp2k_dft::create_rtp_section(), input_cp2k_dft::create_scf_section(), input_cp2k_dft::create_scp_section(), input_cp2k_dft::create_se_print_section(), input_cp2k_motion::create_shellcore_opt_section(), input_cp2k_properties_dft::create_spin_spin_section(), input_cp2k_dft::create_stm_section(), input_cp2k_subsys::create_structure_data_section(), input_cp2k_subsys::create_subsys_print_section(), input_cp2k::create_test_section(), input_cp2k_motion::create_thermal_region_section(), input_cp2k_subsys::create_topology_section(), input_cp2k_motion::create_ts_section(), input_cp2k_xc::create_vdw_potential_section(), input_cp2k_dft::create_wannier_states_section(), input_cp2k_dft::create_xas_section(), input_cp2k_colvar::keywords_colvar_path(), and input_cp2k_dft::print_wanniers().
Here is the call graph for this function:| function,public cp_output_handling::cp_print_key_should_output | ( | TYPE(cp_iteration_info_type),pointer | iteration_info, |
| TYPE(section_vals_type),pointer | basis_section, | ||
| CHARACTER(len=*),intent(in),optional | print_key_path, | ||
| TYPE(section_vals_type),optional,pointer | used_print_key, | ||
| LOGICAL,intent(out),optional | first_time, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
returns what should be done with the given proprety if btest(res,cp_p_store) then the property should be stored in memory if btest(res,cp_p_file) then the property should be print ed to a file if res==0 then nothing should be done
| iteration_info | information about the actual iteration level |
| basis_section | section that contains the printkey |
| print_key_path | path to the printkey- "%" between sections, and optionally a "/" and a logical flag to check). Might be empty. |
| first_time | if it ist the first time that an output is written (not fully correct, but most of the time) |
| used_print_key | here the print_key that was used is returned |
| error | variable to control error logging, stopping,... see module cp_error_handling |
Definition at line 336 of file cp_output_handling.f90.
References cp_out_default, cp_p_calc, cp_p_file, cp_p_file_each, cp_p_file_if, cp_p_store, cp_p_store_each, cp_p_store_if, cp_printkey_is_iter(), cp_printkey_is_on(), and error.
Referenced by scptb_core_matrix::build_scptb_core_matrix(), cp_print_key_finished_output(), cp_print_key_unit_nr(), ep_methods::ep_env_calc_e0(), and ep_methods::ep_env_transfer_psi0().
Here is the call graph for this function:
Here is the caller graph for this function:| INTEGER,public cp_output_handling::cp_print_key_unit_nr | ( | TYPE(cp_logger_type),pointer | logger, |
| TYPE(section_vals_type),pointer | basis_section, | ||
| CHARACTER(len=*),intent(in),optional | print_key_path, | ||
| CHARACTER(len=*),intent(in) | extension, | ||
| CHARACTER(len=*),intent(in),optional | middle_name, | ||
| LOGICAL,intent(in),optional | local, | ||
| LOGICAL,intent(in),optional | log_filename, | ||
| LOGICAL,intent(in),optional | ignore_should_output, | ||
| CHARACTER(len=*),intent(in),optional | file_form, | ||
| CHARACTER(len=*),intent(in),optional | file_position, | ||
| CHARACTER(len=*),intent(in),optional | file_action, | ||
| CHARACTER(len=*),intent(in),optional | file_status, | ||
| LOGICAL,intent(in),optional | do_backup, | ||
| LOGICAL,intent(in),optional | on_file, | ||
| LOGICAL,intent(out),optional | is_new_file, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 840 of file cp_output_handling.f90.
References cp_iter_string(), cp_p_file, cp_print_key_generate_filename(), cp_print_key_should_output(), error, and level.
Referenced by cp_print_key_log(), ep_methods::ep_env_calc_e0(), ep_methods::ep_env_transfer_psi0(), hfx_ri_methods::hfx_ri_env_create(), mixed_main::mixed_create_force_env(), hfx_ri_methods::optimize_ri_coeff(), qs_electric_field_gradient::qs_efg_calc(), qs_epr_hyp::qs_epr_hyp_calc(), input_cp2k_binary_restarts::read_binary_coordinates(), input_cp2k_binary_restarts::read_binary_cs_coordinates(), input_cp2k_binary_restarts::read_binary_velocities(), and ep_methods::stupid_solve().
Here is the call graph for this function:
Here is the caller graph for this function:| function cp_output_handling::cp_printkey_is_iter | ( | TYPE(cp_iteration_info_type),pointer | iteration_info, |
| TYPE(section_vals_type),pointer | print_key, | ||
| LOGICAL,intent(out),optional | first_time, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
returns if the actual iteration matches those selected by the given printkey. Does not check it the prinkey is active (at the actual print_level)
| iteration_info | information about the actual iteration level |
| print_key | the section values of the key to be printed |
| first_time | returns if it is the first time that output is written (not fully correct, but most of the time) |
| error | variable to control error logging, stopping,... see module cp_error_handling |
Definition at line 469 of file cp_output_handling.f90.
Referenced by cp_print_key_should_output().
Here is the caller graph for this function:| LOGICAL,public cp_output_handling::cp_printkey_is_on | ( | TYPE(cp_iteration_info_type),pointer | iteration_info, |
| TYPE(section_vals_type),pointer | print_key, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
returns true if the printlevel activates this printkey does not look if this iteration it should be printed
| iteration_info | information about the actual iteration level |
| print_key | the section values of the key to be printed |
| error | variable to control error logging, stopping,... see module cp_error_handling |
Definition at line 431 of file cp_output_handling.f90.
Referenced by cp_ddapc_types::cp_ddapc_ewald_create(), and cp_print_key_should_output().
Here is the caller graph for this function:| subroutine,public cp_output_handling::cp_rm_iter_level | ( | TYPE(cp_iteration_info_type),pointer | iteration_info, |
| CHARACTER(LEN=*),intent(in) | level_name, | ||
| INTEGER,intent(in),optional | n_rlevel_att, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Removes an iteration level.
| iteration_info | the iteration info to which an iteration level has to be removed |
| n_rlevel_att | iteration level before the call (to do some checks) |
| level_name | level_name to be destroyed (if does not match gives an error) |
| error | variable to control error logging, stopping,... see module cp_error_handling |
Definition at line 705 of file cp_output_handling.f90.
References cp_iter_types::cp_iteration_info_release().
Referenced by ep_methods::stupid_solve().
Here is the call graph for this function:
Here is the caller graph for this function:| INTEGER,parameter,public cp_output_handling::cp_out_calc = IBSET(0, cp_p_calc) |
Definition at line 95 of file cp_output_handling.f90.
| INTEGER,parameter,public cp_output_handling::cp_out_default = cp_out_file_if |
Definition at line 95 of file cp_output_handling.f90.
Referenced by cp_print_key_section_create(), and cp_print_key_should_output().
| INTEGER,parameter,public cp_output_handling::cp_out_file = IBSET(0, cp_p_file) |
Definition at line 95 of file cp_output_handling.f90.
| INTEGER,parameter,public cp_output_handling::cp_out_file_each = IBSET(0, cp_p_file_each) |
Definition at line 95 of file cp_output_handling.f90.
| INTEGER,parameter,public cp_output_handling::cp_out_file_if = IBSET(0, cp_p_file_if) |
Definition at line 95 of file cp_output_handling.f90.
| INTEGER,parameter,public cp_output_handling::cp_out_none = 0 |
Definition at line 95 of file cp_output_handling.f90.
| INTEGER,parameter,public cp_output_handling::cp_out_store = IBSET(0, cp_p_store) |
Definition at line 95 of file cp_output_handling.f90.
| INTEGER,parameter,public cp_output_handling::cp_out_store_each = IBSET(0, cp_p_store_each) |
Definition at line 95 of file cp_output_handling.f90.
| INTEGER,parameter,public cp_output_handling::cp_out_store_if = IBSET(0, cp_p_store_if) |
Definition at line 95 of file cp_output_handling.f90.
| INTEGER,parameter,public cp_output_handling::cp_p_calc = 7 |
Definition at line 93 of file cp_output_handling.f90.
Referenced by cp_print_key_should_output().
| INTEGER,parameter,public cp_output_handling::cp_p_file = 1 |
Definition at line 93 of file cp_output_handling.f90.
Referenced by qs_core_hamiltonian::build_core_hamiltonian_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(), qs_spin_orbit::build_pso_matrix(), qs_neighbor_lists::build_qs_neighbor_lists(), se_core_matrix::build_se_core_matrix(), qmmm_se_energy::build_se_qmmm_matrix(), admm_methods::calc_mixed_overlap_force(), qs_resp::calc_resp_matrix_nonper(), qs_pdos::calculate_projected_dos(), xas_methods::cls_calculate_spectrum(), dm_ls_chebyshev::compute_chebyshev(), molecular_states::construct_molecular_states(), cp_print_key_finished_output(), cp_print_key_should_output(), cp_print_key_unit_nr(), qs_linres_current::current_build_current(), qs_linres_current_utils::current_env_init(), qs_linres_current_utils::current_response(), hfx_derivatives::derivatives_four_center(), distribution_methods::distribute_molecules_1d(), distribution_methods::distribute_molecules_2d(), qs_core_hamiltonian::dump_info_core_hamiltonian(), eip_silicon::eip_bazant(), eip_silicon::eip_lenosky(), ep_methods::ep_env_calc_e0(), ep_methods::ep_env_transfer_psi0(), qs_linres_epr_ownutils::epr_g_print(), qs_linres_epr_nablavks::epr_nablavks(), qs_resp::get_fitting_points(), 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_energy_potential::integrate_four_center(), qs_linres_issc_utils::issc_print(), qs_linres_methods::linres_init_write_restart(), qs_linres_methods::linres_write_restart(), qs_loc_utils::loc_write_restart(), md_energies::md_write_output(), mixed_environment_utils::mixed_map_forces(), qs_linres_nmr_utils::nmr_env_init(), qs_linres_nmr_shift::nmr_shift_print(), pint_io::pint_write_centroids(), pint_io::pint_write_com(), pint_io::pint_write_ener(), pint_io::pint_write_rgyr(), pint_io::pint_write_trajectory(), dft_plus_u::plus_u(), qs_ks_methods::print_densities(), fist_force::print_fist(), qs_resp::print_pot_from_resp_charges(), force_fields::print_pot_parameter_file(), qs_resp::print_resp_charges(), thermal_region_utils::print_thermal_regions(), thermostat_utils::print_thermostat_status(), pw_env_methods::pw_env_rebuild(), qmmm_gpw_energy::qmmm_el_coupling(), qmmm_elpot::qmmm_potential_init(), qs_dftb_parameters::qs_dftb_param_init(), qs_force::qs_forces(), qs_environment::qs_init_subsys(), qs_ks_methods::qs_ks_build_kohn_sham_matrix(), qs_scf_post_se::qs_scf_post_charges(), qs_scf_post_se::qs_scf_post_efg(), qs_scf_post_se::qs_scf_post_epr(), qs_scf_post_se::qs_scf_post_loc_dip(), qs_scf_post_se::qs_scf_post_molopt(), qs_scf_post_se::qs_scf_post_moments(), qs_scf_post_se::qs_scf_post_optc(), qs_scf_post_se::qs_scf_post_xray(), qs_loc_utils::read_loc_section(), qs_scf_post_dftb::scf_post_calculation_dftb(), qs_scf_post_se::scf_post_calculation_se(), scptb_utils::scptb_parameter_init(), qs_loc_molecules::wfc_to_molecule(), qs_scf_post_se::write_available_results(), qs_dftb_utils::write_dftb_atom_param(), qmmm_image_charge::write_image_matrix(), qs_mo_types::write_mo_set_to_output_unit(), qs_mo_types::write_mo_set_to_restart(), qs_neighbor_lists::write_neighbor_lists(), input_cp2k_restarts::write_restart(), qs_mo_types::write_rt_mos_to_restart(), scptb_types::write_scptb_parameter(), semi_empirical_types::write_se_param(), xas_methods::xas_env_init(), and xas_restart::xas_write_restart().
| INTEGER,parameter,public cp_output_handling::cp_p_file_each = 5 |
Definition at line 93 of file cp_output_handling.f90.
Referenced by cp_print_key_should_output().
| INTEGER,parameter,public cp_output_handling::cp_p_file_if = 3 |
Definition at line 93 of file cp_output_handling.f90.
Referenced by cp_print_key_should_output().
| INTEGER,parameter,public cp_output_handling::cp_p_store = 2 |
Definition at line 93 of file cp_output_handling.f90.
Referenced by cp_print_key_should_output(), and ep_methods::ep_env_calc_e0().
| INTEGER,parameter,public cp_output_handling::cp_p_store_each = 6 |
Definition at line 93 of file cp_output_handling.f90.
Referenced by cp_print_key_should_output().
| INTEGER,parameter,public cp_output_handling::cp_p_store_if = 4 |
Definition at line 93 of file cp_output_handling.f90.
Referenced by cp_print_key_should_output().
| LOGICAL,parameter,private cp_output_handling::debug_this_module = .TRUE. |
Definition at line 62 of file cp_output_handling.f90.
| INTEGER,save,private cp_output_handling::last_flags_id = 0 |
Definition at line 102 of file cp_output_handling.f90.
| CHARACTER(len=*),parameter,private cp_output_handling::moduleN = 'cp_output_handling' |
Definition at line 63 of file cp_output_handling.f90.
1.7.3