input_section_types Namespace Reference

objects that represent the structure of input sections and the data contained in an input section More...

Classes
struct	section_p_type
	represent a pointer to a section (to make arrays of pointers) More...
struct	section_type
	represent a section of the input file More...
struct	section_vals_p_type
	repesents a pointer to a parsed section (to make arrays of pointers) More...
struct	section_vals_type
	stores the values of a section More...
Functions
subroutine, public	section_create (section, name, description, n_keywords, n_subsections, repeats, required, citations, supported_feature, error)
	creates a list of keywords
subroutine, public	section_retain (section, error)
	retains the given keyword list (see doc/ReferenceCounting.html)
recursive subroutine, public	section_release (section, error)
	releases the given keyword list (see doc/ReferenceCounting.html)
CHARACTER(LEN=default_path_length)	get_section_info (section, error)
	collects additional information on the section for IO + documentation
recursive subroutine, public	section_describe (section, unit_nr, level, hide_root, recurse, error)
	prints a description of the given section
recursive subroutine, public	section_describe_html (section, prefix, depth, unit_nr, error)
recursive subroutine, public	section_describe_index_html (section, prefix, unit_nr, error)
INTEGER, public	section_get_subsection_index (section, subsection_name, error)
	returns the index of requested subsection (-1 if not found)
TYPE(section_type), pointer, public	section_get_subsection (section, subsection_name, error)
	returns the requested subsection
INTEGER, public	section_get_keyword_index (section, keyword_name, error)
	returns the index of the requested keyword (or -2 if not found)
TYPE(keyword_type), pointer, public	section_get_keyword (section, keyword_name, error)
	returns the requested keyword
subroutine, public	section_get (section, frozen, required, repeats, id_nr, ref_count, name, description, citations, error)
	returns various attibutes of a section object
subroutine, public	section_add_keyword (section, keyword, error)
	adds a keyword to the given section
subroutine, public	section_add_subsection (section, subsection, error)
	adds a subsection to the given section
recursive subroutine, public	section_vals_create (section_vals, section, error)
	creates a object where to store the values of a section
subroutine, public	section_vals_retain (section_vals, error)
	retains the given section values (see doc/ReferenceCounting.html)
recursive subroutine, public	section_vals_release (section_vals, error)
	releases the given object
subroutine, public	section_vals_get (section_vals, ref_count, id_nr, n_repetition, n_subs_vals_rep, section, explicit, error)
	returns various attributes about the section_vals
TYPE(section_vals_type), pointer, public	section_vals_get_subs_vals (section_vals, subsection_name, i_rep_section, can_return_null, error)
	returns the values of the requested subsection
TYPE(section_vals_type), pointer, public	section_vals_get_subs_vals2 (section_vals, i_section, i_rep_section, error)
	returns the values of the n-th non default subsection (null if no such section exists (not so many non default section))
TYPE(section_vals_type), pointer, public	section_vals_get_subs_vals3 (section_vals, subsection_name, i_rep_section, error)
	returns the values of the n-th non default subsection (null if no such section exists (not so many non default section))
subroutine, public	section_vals_add_values (section_vals, error)
	adds the place to store the values of a repetition of the section
subroutine, public	section_vals_remove_values (section_vals, error)
	removes the values of a repetition of the section
CHARACTER(LEN=DEFAULT_STRING_LENGTH), public	section_get_cval (section_vals, keyword_name, error)
REAL(kind=dp), public	section_get_rval (section_vals, keyword_name, error)
REAL(kind=dp), dimension(:), pointer, public	section_get_rvals (section_vals, keyword_name, error)
INTEGER, public	section_get_ival (section_vals, keyword_name, error)
INTEGER, dimension(:), pointer, public	section_get_ivals (section_vals, keyword_name, error)
LOGICAL, public	section_get_lval (section_vals, keyword_name, error)
subroutine, public	section_vals_val_get (section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, ignore_required, explicit, error)
	returns the requested value
subroutine, public	section_vals_list_get (section_vals, keyword_name, i_rep_section, list, error)
	returns the requested list
subroutine, public	section_vals_val_set (section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr, ignore_required, error)
	sets the requested value
subroutine, public	section_vals_val_unset (section_vals, keyword_name, i_rep_section, i_rep_val, error)
	unsets (removes) the requested value (if it is a keyword repetitions removes the repetition, so be careful: the repetition indices bigger than the actual change.
recursive subroutine, public	section_vals_check_release (section_vals, enable_unsupported_features, error)
	Checks if all sections or keywords defined have been supported for release version.
recursive subroutine, public	section_vals_write (section_vals, unit_nr, hide_root, hide_defaults, error)
	writes the values in the given section in a way that is suitable to the automatic parsing
recursive subroutine, public	write_section_xml (section, level, unit_number, error)
	writes the values in the given section in xml
recursive subroutine, public	section_typo_match (section, unknown_string, location_string, matching_rank, matching_string, error)
subroutine, public	section_vals_set_subs_vals (section_vals, subsection_name, new_section_vals, i_rep_section, error)
	replaces of the requested subsection with the one given
subroutine, public	section_vals_duplicate (section_vals_in, section_vals_out, i_rep_start, i_rep_end, error)
	creates a deep copy from section_vals_in to section_vals_out
recursive subroutine	section_vals_copy (section_vals_in, section_vals_out, i_rep_low, i_rep_high, error)
	deep copy from section_vals_in to section_vals_out
Variables
INTEGER, save, private	last_section_id = 0
INTEGER, save, private	last_section_vals_id = 0
LOGICAL, parameter, private	debug_this_module = .TRUE.
CHARACTER(len=*), parameter, private	moduleN = 'input_section_types'

---

Detailed Description

objects that represent the structure of input sections and the data contained in an input section

History

06.2004 created [fawzi]

Author:

fawzi

---

Function Documentation

CHARACTER(LEN=default_path_length) input_section_types::get_section_info	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

collects additional information on the section for IO + documentation

Author:

fawzi

Definition at line 302 of file input_section_types.f90.

Referenced by section_describe(), and section_describe_html().

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subroutine,public input_section_types::section_add_keyword	(	TYPE(section_type),pointer	section,
		TYPE(keyword_type),pointer	keyword,
		TYPE(cp_error_type),intent(inout)	error
	)

adds a keyword to the given section

Parameters:

section	the section to which the keyword should be added
keyword	the keyword to add
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 762 of file input_section_types.f90.

References CPPostcondition, CPPostconditionNoFail, input_keyword_types::keyword_release(), and input_keyword_types::keyword_retain().

Referenced by input_cp2k_motion::add_format_keyword(), input_cp2k_atom::atom_basis_section(), input_cp2k_subsys::connectivity_framework(), cp_output_handling::cp_print_key_section_create(), input_cp2k_distribution::create_2d_mc_section(), input_cp2k_free_energy::create_ac_section(), input_cp2k_xc::create_adiabatic_section(), input_cp2k_motion::create_adiabatic_section(), input_cp2k_dft::create_admm_block_section(), input_cp2k_dft::create_admm_section(), input_cp2k_thermostats::create_al_section(), input_cp2k_atom::create_atom_method_section(), input_cp2k_atom::create_atom_print_section(), input_cp2k_atom::create_atom_section(), input_cp2k_atprop::create_atprop_section(), input_cp2k_motion::create_avgs_restart_section(), input_cp2k_motion::create_avgs_section(), input_cp2k_motion::create_band_section(), input_cp2k_barostats::create_barostat_section(), input_cp2k_subsys::create_basis_section(), input_cp2k_atom::create_basis_section(), input_cp2k_dft::create_becke_restraint_section(), input_cp2k_mm::create_BEND_section(), input_cp2k_motion::create_bfgs_section(), input_cp2k_mm::create_BMHFT_section(), input_cp2k_mm::create_BMHFTD_section(), input_cp2k_mm::create_BOND_section(), input_cp2k_subsys::create_bs_section(), input_cp2k_dft::create_bsse_section(), input_cp2k_mm::create_Buck4r_section(), input_cp2k_mm::create_Buckmorse_section(), input_cp2k_motion::create_cascade_section(), input_cp2k_motion::create_cell_opt_section(), input_cp2k_subsys::create_cell_section(), input_cp2k_subsys::create_center_section(), input_cp2k_dft::create_center_section(), input_cp2k_motion::create_cg_section(), input_cp2k_mm::create_charge_section(), input_cp2k_mm::create_charges_section(), input_cp2k_dft::create_chebyshev_section(), input_cp2k_colvar::create_clv_info_section(), input_cp2k_constraints::create_clv_rest_section(), input_cp2k_constraints::create_collective_section(), input_cp2k_colvar::create_colvar_a_pl_section(), input_cp2k_colvar::create_colvar_angle_section(), input_cp2k_colvar::create_colvar_comb_section(), input_cp2k_colvar::create_colvar_cond_dist_section(), input_cp2k_colvar::create_colvar_coord_section(), input_cp2k_colvar::create_colvar_d_pl_section(), input_cp2k_colvar::create_colvar_dfunct_section(), input_cp2k_colvar::create_colvar_dist_section(), input_cp2k_colvar::create_colvar_gyr_section(), input_cp2k_colvar::create_colvar_hbp_section(), input_cp2k_colvar::create_colvar_hydronium_section(), input_cp2k_colvar::create_colvar_pop_section(), input_cp2k_colvar::create_colvar_qparm_section(), input_cp2k_colvar::create_colvar_ring_puckering_section(), input_cp2k_colvar::create_colvar_rmsd_section(), input_cp2k_colvar::create_colvar_rot_section(), input_cp2k_colvar::create_colvar_torsion_section(), input_cp2k_colvar::create_colvar_u_section(), input_cp2k_colvar::create_colvar_wc_section(), input_cp2k_colvar::create_colvar_xyz_d_section(), input_cp2k_colvar::create_colvar_xyz_od_section(), input_cp2k_dft::create_constant_env_section(), input_optimize_basis::create_constrain_exp_section(), input_cp2k_resp::create_constraint_section(), input_cp2k_constraints::create_constraint_section(), input_cp2k_thermostats::create_coord_section(), input_cp2k_subsys::create_coord_section(), input_cp2k_colvar::create_coord_section_cv(), input_cp2k_subsys::create_core_coord_section(), input_cp2k_subsys::create_core_vel_section(), input_cp2k_dft::create_coulomb_section(), input_cp2k::create_cp_dbcsr_section(), input_cp2k::create_cp_fm_gemm_section(), input_cp2k::create_cpot_section(), input_cp2k_thermostats::create_csvr_section(), input_cp2k_properties_dft::create_current_section(), input_cp2k_mm::create_damping_section(), input_cp2k_dft::create_davidson_section(), input_cp2k::create_dbcsr_section(), input_cp2k_dft::create_ddapc_restraint_section(), input_cp2k::create_debug_section(), input_cp2k_dft::create_density_fitting_section(), input_optimize_basis::create_derived_sets_section(), input_cp2k_subsys::create_dft_plus_u_section(), input_cp2k_dft::create_dft_section(), input_cp2k_dft::create_dftb_control_section(), input_cp2k_dft::create_dftb_parameter_section(), input_cp2k_dft::create_diag_subspace_section(), input_cp2k_dft::create_diagonalization_section(), input_cp2k_mm::create_dipole_section(), input_cp2k_mm::create_dipoles_section(), input_cp2k_distribution::create_distribution_section(), input_cp2k_mm::create_EAM_section(), input_cp2k_dft::create_efield_section(), input_cp2k::create_eigensolver_section(), input_cp2k_eip::create_eip_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_dft::create_exchange_section(), input_cp2k_subsys::create_exclude_list_section(), input_cp2k_force_eval::create_ext_pot_section(), input_cp2k_dft::create_ext_pot_section(), input_cp2k::create_ext_restart_section(), input_cp2k_constraints::create_f_a_rest_section(), input_cp2k_force_eval::create_f_env_print_section(), input_cp2k::create_farming_section(), input_cp2k_free_energy::create_fe_section(), input_optimize_basis::create_fit_kinds_section(), input_cp2k_constraints::create_fixed_atom_section(), input_cp2k_force_eval::create_force_eval_section(), input_cp2k_thermostats::create_force_section(), input_cp2k_mm::create_forcefield_section(), input_cp2k_motion::create_fp_section(), input_cp2k_constraints::create_g3x3_section(), input_cp2k_constraints::create_g4x6_section(), input_cp2k_dft::create_gaussian_env_section(), input_cp2k_subsys::create_geminal_section(), input_cp2k_subsys::create_generate_section(), input_cp2k_mm::create_GENPOT_section(), input_cp2k_motion::create_geoopt_section(), input_cp2k_thermostats::create_gle_section(), input_cp2k_thermostats::create_gles_section(), input_cp2k::create_global_section(), input_cp2k_mm::create_Goodwin_section(), input_cp2k_poisson::create_gspace_interp_section(), input_cp2k_dft::create_gspace_interp_section(), input_cp2k_atom::create_gthpotential_section(), input_cp2k_dft::create_harris_section(), input_cp2k_constraints::create_hbonds_section(), input_cp2k_motion::create_helium_section(), input_cp2k_hfx::create_hf_load_balance_section(), input_cp2k_hfx::create_hf_memory_section(), input_cp2k_hfx::create_hf_pbc_section(), input_cp2k_hfx::create_hf_potential_section(), input_cp2k_hfx::create_hf_ri_section(), input_cp2k_hfx::create_hf_screening_section(), input_cp2k_hfx::create_hfx_section(), input_cp2k_dft::create_implicit_solv_section(), input_cp2k_mm::create_IMPROPER_section(), input_cp2k_dft::create_interp_section(), input_cp2k_vib::create_involved_atoms_section(), input_cp2k_mm::create_ipbv_section(), input_cp2k_dft::create_kg_section(), input_cp2k_subsys::create_kind_section(), input_cp2k_dft::create_krylov_section(), input_cp2k_motion::create_langevin_section(), input_cp2k_motion::create_lbfgs_section(), input_cp2k_xc::create_libxc_section(), input_cp2k_properties_dft::create_linres_section(), input_cp2k_mm::create_LJ_section(), input_cp2k_dft::create_localize_section(), input_cp2k_dft::create_low_spin_roks_section(), input_cp2k_dft::create_lr_corr_section(), input_cp2k_dft::create_ls_curvy_section(), input_cp2k_dft::create_ls_scf_section(), input_cp2k::create_march_section(), input_cp2k_thermostats::create_mass_section(), input_cp2k_motion::create_mc_section(), input_cp2k_motion::create_md_print_section(), input_cp2k_motion::create_md_section(), input_cp2k_free_energy::create_metadyn_history(), input_cp2k_free_energy::create_metadyn_section(), input_cp2k_free_energy::create_metavar_section(), input_cp2k_dft::create_mgrid_section(), input_cp2k_mixed::create_mix_section(), input_cp2k_dft::create_mixing_section(), input_cp2k_dft::create_mo_cubes_section(), input_cp2k_vib::create_mode_selective_section(), input_cp2k_dft::create_molecular_states_section(), input_cp2k_subsys::create_molset_section(), input_cp2k_motion::create_motion_section(), input_cp2k_mp2::create_mp2_direct(), input_cp2k_mp2::create_mp2_potential(), input_cp2k_mp2::create_mp2_section(), input_cp2k_motion::create_msd_section(), input_cp2k_motion::create_msst_section(), input_cp2k_poisson::create_mt_section(), input_cp2k_dft::create_mulliken_section(), input_cp2k::create_multi_force_section(), input_cp2k_free_energy::create_multiple_walkers_section(), input_cp2k_subsys::create_multipole_section(), input_cp2k_poisson::create_multipole_section(), input_cp2k_mm::create_neighbor_lists_section(), input_cp2k_properties_dft::create_nmr_section(), input_cp2k_resp::create_nonperiodic_sys_section(), input_cp2k_thermostats::create_nose_section(), input_cp2k_mm::create_OPBEND_section(), input_cp2k_motion::create_opt_band_section(), input_cp2k_atom::create_optimization_section(), input_optimize_basis::create_optimize_basis_section(), input_optimize_input::create_optimize_input_section(), input_cp2k_dft::create_ot_section(), input_cp2k_dft::create_outer_scf_section(), input_cp2k_dft::create_per_efield_section(), input_cp2k_resp::create_periodic_sys_section(), input_cp2k_motion::create_pint_section(), input_cp2k_colvar::create_point_section(), input_cp2k_poisson::create_poisson_section(), input_cp2k_subsys::create_potential_section(), input_cp2k_atom::create_potential_section(), input_optimize_basis::create_powell_section(), input_cp2k_atom::create_powell_section(), input_cp2k_dft::create_print_dft_section(), input_cp2k_mm::create_print_mm_section(), input_cp2k_qmmm::create_print_qmmm_section(), input_cp2k_resp::create_print_resp_section(), input_cp2k_vib::create_print_vib_section(), input_cp2k_properties_dft::create_properties_section(), input_cp2k::create_pw_transfer_section(), input_cp2k_qmmm::create_qmmm_force_mixing_section(), input_cp2k_qmmm::create_qmmm_forcefield_section(), input_cp2k_qmmm::create_qmmm_image_charge_section(), input_cp2k_qmmm::create_qmmm_interp_section(), input_cp2k_qmmm::create_qmmm_link_section(), input_cp2k_qmmm::create_qmmm_mm_kinds(), input_cp2k_qmmm::create_qmmm_periodic_section(), input_cp2k_qmmm::create_qmmm_qm_kinds(), input_cp2k_qmmm::create_qmmm_section(), input_cp2k_qmmm::create_qmmm_walls_section(), input_cp2k_dft::create_qs_section(), input_cp2k_mm::create_quadrupole_section(), input_cp2k_dft::create_ramp_env_section(), input_cp2k_motion::create_reftraj_section(), input_cp2k_thermostats::create_region_section(), input_cp2k_dft::create_relativistic_section(), input_cp2k_force_eval::create_rescale_force_section(), input_cp2k_resp::create_resp_section(), input_cp2k_motion::create_respa_section(), input_cp2k_properties_dft::create_restraint_A(), input_cp2k_resp::create_restraint_section(), input_cp2k_mp2::create_ri_laplace(), input_cp2k_mp2::create_ri_mp2(), input_cp2k_mp2::create_ri_rpa(), input_cp2k_subsys::create_rng_section(), input_cp2k::create_rs_pw_transfer_section(), input_cp2k_rsgrid::create_rsgrid_section(), input_cp2k_dft::create_rtp_section(), input_cp2k_dft::create_s2_restraint_section(), input_cp2k_dft::create_scf_section(), input_cp2k_dft::create_scp_section(), input_cp2k_dft::create_scptb_control_section(), input_cp2k_dft::create_screening_section(), input_cp2k_dft::create_se_control_section(), input_cp2k_dft::create_se_ga_section(), input_cp2k_dft::create_se_memory_section(), input_cp2k_subsys::create_shell_coord_section(), input_cp2k_motion::create_shell_section(), input_cp2k_mm::create_shell_section(), input_cp2k_subsys::create_shell_vel_section(), input_cp2k_dft::create_sic_section(), input_cp2k_mm::create_Siepmann_section(), input_cp2k_dft::create_smear_section(), input_cp2k_dft::create_sphere_section(), input_cp2k_properties_dft::create_spin_spin_section(), input_cp2k_mm::create_SPLINE_section(), input_cp2k_dft::create_stm_section(), input_cp2k_subsys::create_structure_data_section(), input_cp2k_subsys::create_subsys_print_section(), input_cp2k_dft::create_tddfpt_section(), input_cp2k_mm::create_Tersoff_section(), input_cp2k::create_test_section(), input_cp2k_motion::create_thermal_region_section(), input_cp2k_thermostats::create_thermo_chi_mass_section(), input_cp2k_thermostats::create_thermo_energy_section(), input_cp2k_thermostats::create_thermo_fast_section(), input_cp2k_thermostats::create_thermo_slow_section(), input_cp2k_thermostats::create_thermostat_section(), input_cp2k_subsys::create_topology_section(), input_cp2k_mm::create_TORSION_section(), input_optimize_basis::create_training_section(), input_cp2k_motion::create_ts_section(), input_cp2k_free_energy::create_uvar_conv_section(), input_cp2k_free_energy::create_uvar_section(), input_cp2k_xc::create_vdw_potential_section(), input_cp2k_thermostats::create_velocity_section(), input_cp2k_subsys::create_velocity_section(), input_cp2k_vib::create_vib_section(), input_cp2k_constraints::create_vsite_section(), input_cp2k_dft::create_wannier_states_section(), input_cp2k_poisson::create_wavelet_section(), input_cp2k_mp2::create_wfc_gpw(), input_cp2k_dft::create_wfn_mix_section(), input_cp2k_mm::create_Williams_section(), input_cp2k_dft::create_xas_section(), input_cp2k_xc::create_xc_fun_section(), input_cp2k_xc::create_xc_potential_section(), input_cp2k_xc::create_xc_section(), input_cp2k_colvar::keywords_colvar_path(), input_cp2k_dft::print_wanniers(), and input_cp2k_constraints::restraint_info_section().

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subroutine,public input_section_types::section_add_subsection	(	TYPE(section_type),pointer	section,
		TYPE(section_type),pointer	subsection,
		TYPE(cp_error_type),intent(inout)	error
	)

adds a subsection to the given section

Parameters:

section	to section to which you want to add a subsection
subsection	the subsection to add
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 831 of file input_section_types.f90.

References CPPostcondition, CPPostconditionNoFail, and section_retain().

Referenced by input_cp2k::create_cp2k_root_section(), input_cp2k::create_debug_section(), input_cp2k::create_farming_section(), input_cp2k::create_global_section(), input_cp2k::create_rs_pw_transfer_section(), and input_cp2k::create_test_section().

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subroutine,public input_section_types::section_create	(	TYPE(section_type),pointer	section,
		CHARACTER(len=*),intent(in)	name,
		CHARACTER(len=*),intent(in)	description,
		INTEGER,intent(in),optional	n_keywords,
		INTEGER,intent(in),optional	n_subsections,
		LOGICAL,intent(in),optional	repeats,
		LOGICAL,intent(in),optional	required,
		INTEGER,dimension(:),intent(in),optional	citations,
		LOGICAL,intent(in),optional	supported_feature,
		TYPE(cp_error_type),intent(inout)	error
	)

creates a list of keywords

Parameters:

section	the list to be created
n_keywords	hint about the number of keywords, defaults to 10
n_sections	a hint about how many sections will be added to this structure, defaults to 0
repeats	if this section can repeat (defaults to false)
required	if this section is required (and thus it cannot be totally default). Defaults to false.
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 152 of file input_section_types.f90.

References CPPostcondition, error, and last_section_id.

Referenced by input_cp2k::create_cp2k_root_section(), input_cp2k::create_cp_dbcsr_section(), input_cp2k::create_cp_fm_gemm_section(), input_cp2k::create_cpot_section(), input_cp2k::create_dbcsr_section(), input_cp2k::create_debug_section(), input_cp2k::create_eigensolver_section(), input_cp2k::create_ext_restart_section(), input_cp2k::create_farming_section(), input_cp2k::create_global_section(), input_cp2k::create_march_section(), input_cp2k::create_multi_force_section(), input_cp2k::create_pw_transfer_section(), input_cp2k::create_rs_pw_transfer_section(), and input_cp2k::create_test_section().

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recursive subroutine,public input_section_types::section_describe	(	TYPE(section_type),pointer	section,
		INTEGER,intent(in)	unit_nr,
		INTEGER,intent(in)	level,
		LOGICAL,intent(in),optional	hide_root,
		INTEGER,intent(in),optional	recurse,
		TYPE(cp_error_type),intent(inout)	error
	)

prints a description of the given section

Parameters:

section	the section to describe
unit_nr	the unit to write to
level	the level of output: 0: just section name, 1:keywords, then see keyword_describe :-)
hide_root	if the name of the first section should be hidden (defaults to false).
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 340 of file input_section_types.f90.

References get_section_info(), input_keyword_types::keyword_describe(), and termination::print_message().

Referenced by input_parsing::section_vals_parse().

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recursive subroutine,public input_section_types::section_describe_html	(	TYPE(section_type),pointer	section,
		CHARACTER(LEN=*),intent(in)	prefix,
		INTEGER,intent(in)	depth,
		INTEGER,intent(in)	unit_nr,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 404 of file input_section_types.f90.

References cp2k_info::enable_color_tags, reference_manager::get_citation_key(), get_section_info(), and input_keyword_types::keyword_describe_html().

Referenced by cp2k_runs::write_cp2k_html_manual().

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recursive subroutine,public input_section_types::section_describe_index_html	(	TYPE(section_type),pointer	section,
		CHARACTER(LEN=*),intent(in)	prefix,
		INTEGER,intent(in)	unit_nr,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 518 of file input_section_types.f90.

References cp2k_info::enable_color_tags.

Referenced by cp2k_runs::write_cp2k_html_manual().

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subroutine,public input_section_types::section_get	(	TYPE(section_type),pointer	section,
		LOGICAL,intent(out),optional	frozen,
		LOGICAL,intent(out),optional	required,
		LOGICAL,intent(out),optional	repeats,
		INTEGER,intent(out),optional	id_nr,
		INTEGER,intent(out),optional	ref_count,
		CHARACTER(len=*),intent(out),optional	name,
		CHARACTER(len=*),intent(out),optional	description,
		INTEGER,dimension(:),optional,pointer	citations,
		TYPE(cp_error_type),intent(inout)	error
	)

returns various attibutes of a section object

Parameters:

section	the section you want informations about
error	variable to control error logging, stopping,... see module cp_error_handling

For the other attributes see the section type

Note:

give direct access to keywords and subsections?

Author:

fawzi

Definition at line 724 of file input_section_types.f90.

References error.

CHARACTER(LEN=DEFAULT_STRING_LENGTH),public input_section_types::section_get_cval	(	TYPE(section_vals_type),pointer	section_vals,
		CHARACTER(len=*),intent(in)	keyword_name,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1316 of file input_section_types.f90.

References section_vals_val_get().

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INTEGER,public input_section_types::section_get_ival	(	TYPE(section_vals_type),pointer	section_vals,
		CHARACTER(len=*),intent(in)	keyword_name,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1352 of file input_section_types.f90.

References section_vals_val_get().

Referenced by qs_linres_methods::apply_op_2(), qs_scf_post_dftb::dftb_dipole(), fist_force::fist_dipole(), qs_kpp1_env_methods::kpp1_calc_k_p_p1(), qs_loc_methods::print_wannier_traj(), pw_env_methods::pw_env_rebuild(), qs_scf_post_gpw::qs_scf_post_loc_dip(), qs_scf_post_gpw::qs_scf_post_moments(), qs_scf_post_gpw::qs_scf_post_occ_cubes(), topology_cp2k::read_coordinate_cp2k(), cp_control_utils::read_dft_control(), qs_scf_post_gpw::scf_post_calculation_gpw(), qs_scf_post_se::scf_post_calculation_se(), qs_tddfpt_module::tddfpt_calculation(), qs_loc_molecules::wfc_to_molecule(), qs_scf_post_gpw::write_mo_free_results(), motion_utils::write_trajectory(), and xc::xc_rho_set_and_dset_create().

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INTEGER,dimension(:),pointer,public input_section_types::section_get_ivals	(	TYPE(section_vals_type),pointer	section_vals,
		CHARACTER(len=*),intent(in)	keyword_name,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1364 of file input_section_types.f90.

References section_vals_val_get().

Referenced by dm_ls_chebyshev::compute_chebyshev(), molecular_states::construct_molecular_states(), qs_linres_current::current_build_current(), ep_methods::ep_env_calc_e0(), qs_linres_epr_nablavks::epr_nablavks(), qs_resp::print_pot_from_resp_charges(), qmmm_gpw_energy::qmmm_el_coupling(), and stm_images::stm_cubes().

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TYPE(keyword_type),pointer,public input_section_types::section_get_keyword	(	TYPE(section_type),pointer	section,
		CHARACTER(len=*),intent(in)	keyword_name,
		TYPE(cp_error_type),intent(inout)	error
	)

returns the requested keyword

Parameters:

section	the section the keyword is in
keyword_name	the keyword you are interested in
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 682 of file input_section_types.f90.

References section_get_keyword_index().

Referenced by colvar_methods::colvar_read(), f77_interface::create_force_env(), neb_io::dump_neb_info(), cell_opt_utils::gopt_new_error_create(), md_energies::md_write_info_low(), metadynamics_utils::print_metadyn_info(), ewald_environment_types::read_ewald_section(), environment::read_global_section(), simpar_methods::read_md_section(), cp_control_utils::read_qs_section(), scf_control_types::scf_c_write_parameters(), cell_types::write_cell(), cp_control_utils::write_dft_control(), and cp_control_utils::write_qs_control().

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INTEGER,public input_section_types::section_get_keyword_index	(	TYPE(section_type),pointer	section,
		CHARACTER(len=*),intent(in)	keyword_name,
		TYPE(cp_error_type),intent(inout)	error
	)

returns the index of the requested keyword (or -2 if not found)

Parameters:

section	the section the keyword is in
keyword_name	the keyword you are interested in
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

private utility function

Author:

fawzi

Definition at line 631 of file input_section_types.f90.

References CPInvariant.

Referenced by input_cp2k_restarts::dump_csvr_energy_info(), input_cp2k_restarts::meta_hills_val_set_ds(), input_cp2k_restarts::meta_hills_val_set_dt(), input_cp2k_restarts::meta_hills_val_set_ss(), input_cp2k_restarts::meta_hills_val_set_ww(), input_cp2k_restarts::section_coord_val_set(), section_get_keyword(), input_cp2k_restarts::section_neb_coord_val_set(), input_cp2k_restarts::section_rng_val_set(), section_vals_list_get(), section_vals_val_get(), section_vals_val_set(), section_vals_val_unset(), input_cp2k_restarts::section_velocity_val_set(), input_cp2k_restarts::update_dipoles_section(), and input_cp2k_restarts::update_quadrupoles_section().

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LOGICAL,public input_section_types::section_get_lval	(	TYPE(section_vals_type),pointer	section_vals,
		CHARACTER(len=*),intent(in)	keyword_name,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1376 of file input_section_types.f90.

References section_vals_val_get().

Referenced by xas_methods::cls_calculate_spectrum(), environment::cp2k_finalize(), qs_linres_current_utils::current_response(), qs_electric_field_gradient::qs_efg_calc(), and environment::read_cp2k_section().

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REAL(kind=dp),public input_section_types::section_get_rval	(	TYPE(section_vals_type),pointer	section_vals,
		CHARACTER(len=*),intent(in)	keyword_name,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1328 of file input_section_types.f90.

References section_vals_val_get().

Referenced by environment::cp2k_finalize(), topology_cif::read_coordinate_cif(), topology_gromos::read_coordinate_g96(), topology_pdb::read_coordinate_pdb(), and topology_xtl::read_coordinate_xtl().

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REAL(kind=dp),dimension(:),pointer,public input_section_types::section_get_rvals	(	TYPE(section_vals_type),pointer	section_vals,
		CHARACTER(len=*),intent(in)	keyword_name,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1340 of file input_section_types.f90.

References section_vals_val_get().

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TYPE(section_type),pointer,public input_section_types::section_get_subsection	(	TYPE(section_type),pointer	section,
		CHARACTER(len=*),intent(in)	subsection_name,
		TYPE(cp_error_type),intent(inout)	error
	)

returns the requested subsection

Parameters:

section	the root section
subsection_name	the name of the subsection you want to get
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 602 of file input_section_types.f90.

References section_get_subsection_index().

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INTEGER,public input_section_types::section_get_subsection_index	(	TYPE(section_type),pointer	section,
		CHARACTER(len=*),intent(in)	subsection_name,
		TYPE(cp_error_type),intent(inout)	error
	)

returns the index of requested subsection (-1 if not found)

Parameters:

section	the root section
subsection_name	the name of the subsection you want to get
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

private utility function

Author:

fawzi

Definition at line 563 of file input_section_types.f90.

References CPInvariant.

Referenced by section_get_subsection(), section_vals_get_subs_vals(), section_vals_get_subs_vals3(), and section_vals_set_subs_vals().

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recursive subroutine,public input_section_types::section_release	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)

releases the given keyword list (see doc/ReferenceCounting.html)

Parameters:

section	the list to release
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 256 of file input_section_types.f90.

References CPPostconditionNoFail, CPPreconditionNoFail, and input_keyword_types::keyword_release().

Referenced by cp2k_runs::cp2k_run(), input_cp2k::create_cp2k_input_reading(), input_cp2k::create_cp2k_root_section(), input_cp2k::create_debug_section(), input_cp2k::create_farming_section(), f77_interface::create_force_env(), input_cp2k::create_global_section(), input_cp2k::create_rs_pw_transfer_section(), input_cp2k::create_test_section(), execute_job(), input_cp2k_check::handle_ext_restart(), environment::read_global_section(), cp_control_utils::read_qs_section(), section_vals_release(), cp2k_runs::write_cp2k_html_manual(), cp_control_utils::write_dft_control(), cp_control_utils::write_qs_control(), and cp2k_runs::write_xml_file().

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subroutine,public input_section_types::section_retain	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)

retains the given keyword list (see doc/ReferenceCounting.html)

Parameters:

section	the list to retain
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 231 of file input_section_types.f90.

References CPPreconditionNoFail.

Referenced by section_add_subsection(), and section_vals_create().

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recursive subroutine,public input_section_types::section_typo_match	(	TYPE(section_type),pointer	section,
		CHARACTER(LEN=*)	unknown_string,
		CHARACTER(LEN=*)	location_string,
		INTEGER,dimension(:),intent(inout)	matching_rank,
		CHARACTER(LEN=*),dimension(:),intent(inout)	matching_string,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 2195 of file input_section_types.f90.

References error, and input_keyword_types::keyword_typo_match().

Referenced by cp2k_runs::cp2k_run().

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subroutine,public input_section_types::section_vals_add_values	(	TYPE(section_vals_type),pointer	section_vals,
		TYPE(cp_error_type),intent(inout)	error
	)

adds the place to store the values of a repetition of the section

Parameters:

section_vals	the section you want to extend
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 1207 of file input_section_types.f90.

References CPPostcondition, CPPostconditionNoFail, and section_vals_create().

Referenced by input_cp2k_restarts::dump_csvr_energy_info(), input_cp2k_restarts::meta_hills_val_set_ds(), input_cp2k_restarts::meta_hills_val_set_dt(), input_cp2k_restarts::meta_hills_val_set_ss(), input_cp2k_restarts::meta_hills_val_set_ww(), optbas_fenv_manipulation::modify_input_settings(), input_cp2k_restarts::section_coord_val_set(), input_cp2k_restarts::section_neb_coord_val_set(), input_cp2k_restarts::section_rng_val_set(), section_vals_copy(), section_vals_val_set(), input_cp2k_restarts::section_velocity_val_set(), qmmm_force_mixing::setup_force_mixing_qmmm_sections(), input_cp2k_restarts::update_dipoles_section(), input_cp2k_restarts::update_motion(), input_cp2k_restarts::update_motion_helium(), input_cp2k_restarts::update_motion_pint(), input_cp2k_restarts::update_quadrupoles_section(), and input_cp2k_restarts::update_subsys().

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recursive subroutine,public input_section_types::section_vals_check_release	(	TYPE(section_vals_type),pointer	section_vals,
		LOGICAL,intent(in)	enable_unsupported_features,
		TYPE(cp_error_type),intent(inout)	error
	)

Checks if all sections or keywords defined have been supported for release version.

Parameters:

section_vals	the section to check for released features
unit_nr	the unit where to write to
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

skips required sections which weren't read

Author:

Teodoro Laino [tlaino] - University of Zurich - 01.2008

Definition at line 1861 of file input_section_types.f90.

References section_vals_get(), and section_vals_val_get().

Referenced by input_cp2k_check::check_cp2k_input().

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recursive subroutine input_section_types::section_vals_copy	(	TYPE(section_vals_type),pointer	section_vals_in,
		TYPE(section_vals_type),pointer	section_vals_out,
		INTEGER,intent(in),optional	i_rep_low,
		INTEGER,intent(in),optional	i_rep_high,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

deep copy from section_vals_in to section_vals_out

Parameters:

section_vals_in	the section_vals to copy
section_vals_out	the section_vals where to copy
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

private, only works with a newly initialized section_vals_out

Author:

fawzi

Definition at line 2361 of file input_section_types.f90.

References cp_linked_list_val::cp_sll_val_create(), error, and section_vals_add_values().

Referenced by section_vals_duplicate().

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recursive subroutine,public input_section_types::section_vals_create	(	TYPE(section_vals_type),pointer	section_vals,
		TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)

creates a object where to store the values of a section

Parameters:

section_vals	the parsed section that will be created
section	the structure of the section that you want to parse
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 884 of file input_section_types.f90.

References CPPostcondition, last_section_vals_id, and section_retain().

Referenced by xc_pot_saop::add_saop_pot(), input_cp2k::create_cp2k_input_reading(), execute_job(), xc_pot_saop::gapw_add_atomic_saop_pot(), input_cp2k_check::handle_ext_restart(), kg_environment::init_kg_env(), section_vals_add_values(), and section_vals_duplicate().

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subroutine,public input_section_types::section_vals_duplicate	(	TYPE(section_vals_type),pointer	section_vals_in,
		TYPE(section_vals_type),pointer	section_vals_out,
		INTEGER,intent(in),optional	i_rep_start,
		INTEGER,intent(in),optional	i_rep_end,
		TYPE(cp_error_type),intent(inout)	error
	)

creates a deep copy from section_vals_in to section_vals_out

Parameters:

section_vals_in	the section_vals to copy
section_vals_out	the section_vals to create
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 2328 of file input_section_types.f90.

References error, section_vals_copy(), and section_vals_create().

Referenced by xc_pot_saop::add_saop_pot(), admm_methods::create_admm_xc_section(), f77_interface::create_force_env(), xc_pot_saop::gapw_add_atomic_saop_pot(), kg_environment::init_kg_env(), and qmmm_force_mixing::setup_force_mixing_qmmm_sections().

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subroutine,public input_section_types::section_vals_get	(	TYPE(section_vals_type),pointer	section_vals,
		INTEGER,intent(out),optional	ref_count,
		INTEGER,intent(out),optional	id_nr,
		INTEGER,intent(out),optional	n_repetition,
		INTEGER,intent(out),optional	n_subs_vals_rep,
		TYPE(section_type),optional,pointer	section,
		LOGICAL,intent(out),optional	explicit,
		TYPE(cp_error_type),intent(inout)	error
	)

returns various attributes about the section_vals

Parameters:

section_vals	the section vals you want information from
n_repetition	number of repetitions of the section
n_sub_vals_rep	number of repetitions of the subsections values (max(1,n_repetition))
explicit	if the section was explicitly present in
error	variable to control error logging, stopping,... see module cp_error_handling

For the other arguments see the attributes of section_vals_type

Author:

fawzi

Definition at line 1012 of file input_section_types.f90.

References error.

Referenced by external_potential_methods::add_external_potential(), admm_types::admm_create_block_list(), hfx_admm_utils::admm_density_matrix(), qmmm_util::apply_qmmm_walls(), qmmm_util::apply_qmmm_walls_reflective(), atom_basis::atom_basis_opt(), atom_energy::atom_energy_opt(), atom_pseudo::atom_pseudo_opt(), neb_utils::build_replica_coords(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), mp2::calculate_exx(), qs_pdos::calculate_projected_dos(), input_cp2k_check::check_cp2k_input(), input_cp2k_check::check_restart(), topology_input::check_restraint(), topology_util::check_subsys_element(), colvar_types::colvar_check_points(), averages_types::compute_averages(), bsse::conf_info_setup(), topology_generate_util::connectivity_external_control(), neb_md_utils::control_vels_a(), neb_md_utils::control_vels_b(), library_tests::cp_dbcsr_tests(), cp_ddapc_types::cp_ddapc_ewald_create(), cp_eval_at(), library_tests::cp_fm_gemm_test(), cp_subsys_methods::cp_subsys_read_colvar(), barostat_types::create_barostat_type(), multipole_types::create_multipole_type(), thermal_region_utils::create_thermal_regions(), thermostat_methods::create_thermostats(), dimer_types::dimer_env_create(), bsse::do_bsse_calculation(), mc_run::do_mon_car(), pint_methods::do_pint_run(), library_tests::eigensolver_test(), bsse::eval_bsse_energy_low(), farming_methods::farming_parse_input(), free_energy_types::fe_env_create(), force_fields_util::force_field_pack(), force_fields_all::force_field_pack_radius(), fp_types::fp_env_read(), optimize_basis_utils::generate_initial_basis(), thermostat_utils::get_adiabatic_region_info(), thermostat_utils::get_defined_region_info(), qmmm_force_mixing::get_force_mixing_indices(), mixed_environment_utils::get_subsys_map_index(), input_cp2k_check::handle_defaults_restart(), input_cp2k_check::handle_ext_restart(), helium_methods::helium_create(), helium_methods::helium_init(), hfx_types::hfx_create(), hfx_admm_utils::hfx_ks_matrix(), topology_psf::idm_psf(), realspace_grid_types::init_input_type(), kg_environment::init_kg_env(), distribution_1d_types::init_local_particle_set(), extended_system_init::initialize_npt(), md_vel_utils::initialize_velocities(), library_tests::lib_test(), qs_linres_module::linres_calculation(), dm_ls_scf::ls_scf_init_read_write_input(), mc_control::mc_create_force_env(), metadynamics::metadyn_forces(), qmmm_init::move_or_add_atoms(), mp2::mp2_main(), mode_selective::MS_initial_moves(), force_env_types::multiple_fe_list(), optimize_basis_utils::optimize_basis_init_read_input(), shell_opt::optimize_shell_core(), qs_ot_scf::ot_scf_read_input(), qs_p_env_methods::p_env_psi0_changed(), optimize_input::parse_input(), input_cp2k::parsed_cp2k_input(), neb_utils::perform_replica_geo(), neb_utils::perform_replica_md(), pint_methods::pint_create(), pint_methods::pint_init_t(), pint_methods::pint_init_v(), pint_methods::pint_init_x(), library_tests::pw_fft_test(), qmmm_main::qmmm_create_force_env(), qmmm_main::qmmm_create_force_env_low(), qmmm_util::qmmm_force_mixing_active(), qmmm_main::qmmm_update_force_mixing_env_low(), qs_environment::qs_init(), qs_ks_methods::qs_ks_build_kohn_sham_matrix(), tamc_run::qs_tamc(), external_potential_types::read_all_potential(), force_fields_input::read_apol_section(), atomic_kind_types::read_atomic_kind(), atoms_input::read_atoms_input(), force_fields_input::read_b4_section(), atom_types::read_basis_set(), force_fields_input::read_bends_section(), force_fields_input::read_bm_section(), force_fields_input::read_bmhft_section(), force_fields_input::read_bmhftd_section(), force_fields_input::read_bonds_section(), force_fields_input::read_chrg_section(), topology_input::read_constraints_section(), force_fields_input::read_cpol_section(), cp_control_utils::read_dft_control(), force_fields_input::read_eam_section(), force_fields_input::read_force_field_section1(), force_fields_input::read_gd_section(), basis_set_types::read_geminal_basis_set(), environment::read_global_section(), force_fields_input::read_gp_section(), external_potential_types::read_gth_potential(), atom_types::read_gth_potential(), basis_set_types::read_gto_basis_set(), force_fields_input::read_improper_section(), force_fields_input::read_ipbv_section(), force_fields_input::read_lj_section(), force_fields_input::read_opbend_section(), qmmm_init::read_qmmm_ff_section(), cp_control_utils::read_qs_section(), atoms_input::read_shell_coord_input(), force_fields_input::read_shell_section(), force_fields_input::read_siepmann_section(), force_fields_input::read_tersoff_section(), topology::read_topology_conn(), force_fields_input::read_torsions_section(), force_fields_input::read_ubs_section(), force_fields_input::read_wl_section(), input_cp2k_check::remove_restart_info(), force_env_utils::rescale_forces(), xc_adiabatic_utils::rescale_xc_potential(), al_system_init::restart_al(), csvr_system_init::restart_csvr(), gle_system_dynamics::restart_gle(), extended_system_init::restart_nose(), rtp_admm_methods::rtp_admm_density_matrix(), section_vals_check_release(), section_vals_write(), optimize_basis_utils::setup_exp_constraints(), qmmm_force_mixing::setup_force_mixing_qmmm_sections(), qmmm_init::setup_qm_atom_list(), qmmm_init::setup_qmmm_links(), qmmm_init::setup_qmmm_vars_mm(), qmmm_init::setup_qmmm_vars_qm(), thermostat_utils::setup_thermostat_info(), constraint_clv::shake_update_colv_low(), tamc_run::tamc_force(), topology_constraint_util::topology_constraint_pack(), topology_coordinate_util::topology_coordinate_pack(), topology_generate_util::topology_generate_bond(), topology_multiple_unit_cell::topology_muc(), topology_util::topology_reorder_atoms(), topology_util::topology_set_atm_mass(), qmmm_force_mixing::update_force_mixing_labels(), input_cp2k_restarts::update_motion_helium(), input_cp2k_restarts::update_motion_pint(), input_cp2k_restarts::update_qmmm(), input_cp2k_restarts::update_subsys_release(), vibrational_analysis::vb_anal(), input_cp2k_restarts::write_restart(), and topology_psf::write_topology_psf().

TYPE(section_vals_type),pointer,public input_section_types::section_vals_get_subs_vals	(	TYPE(section_vals_type),pointer	section_vals,
		CHARACTER(len=*),intent(in)	subsection_name,
		INTEGER,intent(in),optional	i_rep_section,
		LOGICAL,intent(in),optional	can_return_null,
		TYPE(cp_error_type),intent(inout)	error
	)

returns the values of the requested subsection

Parameters:

section_vals	the root section
subsection_name	the name of the requested subsection
i_rep_section	index of the repetition of section_vals from which you want to extract the subsection (defaults to 1)
can_return_null	if the results can be null (defaults to false)
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 1054 of file input_section_types.f90.

References error, and section_get_subsection_index().

Referenced by xc_pot_saop::add_saop_pot(), atom::atom_code(), atom_output::atom_print_method(), qs_dftb_matrices::build_dftb_ks_matrix(), 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_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), qs_neighbor_lists::build_qs_neighbor_lists(), 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(), atom_xc::calculate_atom_vxc_lda(), atom_xc::calculate_atom_vxc_lsd(), qs_dispersion_pairpot::calculate_dispersion_pairpot(), qs_collocate_density::calculate_drho_elec(), qs_initial_guess::calculate_first_density_matrix(), mp2_ri_gpw::calculate_Lmin1(), qs_collocate_density::calculate_rho_elec(), qs_vxc_atom::calculate_vxc_atom(), qs_vxc_atom::calculate_xc_2nd_deriv_atom(), input_cp2k_check::check_cp2k_input(), input_cp2k_check::check_restart(), xas_tp_scf::cls_prepare_states(), wannier_states::construct_wannier_states(), cp2k_debug::cp2k_debug_energy_and_forces(), cp2k_runs::cp2k_run(), cell_opt::cp_cell_opt(), cp_dbcsr_interface::cp_dbcsr_config(), 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(), geo_opt::cp_geo_opt(), cp_ma_interface::cp_ma_config(), f77_interface::create_force_env(), thermostat_types::create_thermostat_type(), wiener_process::create_wiener_process(), cuda_memory::cuda_device_mem_init(), qs_linres_op::current_operators(), qs_scf_types::diag_subspace_env_create(), distribution_methods::distribute_molecules_2d(), free_energy_methods::dump_ac_info(), input_cp2k_restarts::dump_al_restart_info(), input_cp2k_restarts::dump_csvr_restart_info(), input_cp2k_restarts::dump_gle_restart_info(), eip_silicon::eip_bazant(), eip_environment::eip_init(), eip_environment::eip_init_model(), eip_silicon::eip_lenosky(), qs_linres_epr_utils::epr_env_init(), qs_linres_epr_ownutils::epr_g_print(), qs_linres_epr_ownutils::epr_g_so(), qs_linres_epr_ownutils::epr_g_soo(), qs_linres_epr_ownutils::epr_g_zke(), ewald_spline_util::eval_pw_TabLR(), ewald_pw_types::ewald_pw_init(), qs_external_potential::external_c_potential(), qs_external_potential::external_e_potential(), fist_environment::fist_init(), fist_environment::fist_init_subsys(), force_fields::force_field_control(), xc_pot_saop::gapw_add_atomic_saop_pot(), hfx_ri_gemopt::geminal_optimize(), bfgs_optimizer::geoopt_bfgs(), qmmm_force_mixing::get_force_mixing_indices(), rt_propagation_utils::get_restart_wfn(), gopt_f_types::gopt_f_create(), input_cp2k_check::handle_ext_restart(), harris_force::harris_calc_nsc_force(), harris_functional::harris_energy_correction(), harris_force::harris_force_correction(), harris_force::harris_force_EVal(), harris_force::harris_force_test_integral_vxc(), 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_ri_methods::hfx_ri_env_create(), kg_environment::init_kg_env(), qs_rho0_methods::init_rho0(), reftraj_util::initialize_reftraj(), scp_density_methods::integrate_rhoscp_vrspace(), qs_integrate_potential::integrate_v_rspace(), qs_linres_nmr_shift::interpolate_shift_pwgrid(), qs_linres_issc_utils::issc_env_init(), qs_linres_issc_utils::issc_issc(), qs_linres_op::issc_operators(), qs_linres_issc_utils::issc_print(), qs_linres_issc_utils::issc_response(), kg_environment::kg_build_neighborlist(), qs_loc_utils::loc_read_restart(), qs_loc_utils::loc_write_restart(), md_environment_types::md_env_create(), md_util::md_output(), force_env_methods::mixed_energy_forces(), mixed_environment::mixed_init(), neb_methods::neb(), neb_methods::neb_md(), qs_linres_nmr_utils::nmr_env_init(), qs_linres_nmr_shift::nmr_shift(), qs_linres_nmr_shift::nmr_shift_print(), hfx_ri_methods::optimize_ri_coeff(), input_cp2k::parsed_cp2k_input(), 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(), ps_wavelet_types::ps_wavelet_create(), pw_poisson_types::pw_green_create(), pw_poisson_methods::pw_poisson_check(), qmmm_gpw_forces::qmmm_debug_forces(), qmmm_gpw_forces::qmmm_forces(), qmmm_per_elpot::qmmm_per_pot_type_create(), qs_energy::qs_energies_scf(), qs_epr_hyp::qs_epr_hyp_calc(), qs_force::qs_forces(), qs_loc_utils::qs_loc_init(), md_run::qs_mol_dyn(), md_run::qs_mol_dyn_low(), qs_scf::qs_scf_loop_print(), topology_amber::read_coordinate_crd(), environment::read_cp2k_section(), cp_control_utils::read_ddapc_section(), cp_control_utils::read_dft_control(), cp_control_utils::read_efield_sections(), environment::read_global_section(), qs_loc_utils::read_loc_section(), mc_types::read_mc_section(), cp_control_utils::read_mgrid_section(), mp2_setup::read_mp2_section(), cp_control_utils::read_qs_section(), cp_control_utils::read_tddfpt_control(), xas_control::read_xas_control(), rel_control_types::rel_c_read_parameters(), input_cp2k_check::remove_restart_info(), input_cp2k_check::restart_thermostat(), rt_propagation_output::rt_prop_output(), rt_propagation::rt_prop_setup(), rt_propagation::rt_write_input_restart(), qs_scf::scf(), qs_scf::scf_env_do_scf(), scp_environment::scp_dft_init(), scp_environment::scp_nddo_init(), section_vals_list_get(), section_vals_set_subs_vals(), section_vals_val_get(), section_vals_val_set(), section_vals_val_unset(), semi_empirical_store_int_types::semi_empirical_si_create(), input_cp2k_restarts::set_template_restart(), qmmm_force_mixing::setup_force_mixing_qmmm_sections(), constraint::shake_update_targets(), input_cp2k_restarts::update_cell_section(), dimer_utils::update_dimer_vec(), input_cp2k_restarts::update_force_eval(), qmmm_force_mixing::update_force_mixing_labels(), input_cp2k_restarts::update_input(), input_cp2k_restarts::update_motion(), input_cp2k_restarts::update_motion_helium(), input_cp2k_restarts::update_motion_pint(), input_cp2k_restarts::update_motion_release(), input_cp2k_restarts::update_subsys(), input_cp2k_restarts::update_subsys_release(), qs_mo_types::wfn_restart_file_name(), cp_control_utils::write_dft_control(), qs_dispersion_pairpot::write_dispersion(), qmmm_image_charge::write_image_matrix(), reftraj_util::write_output_reftraj(), input_cp2k_restarts::write_restart(), particle_types::write_structure_data(), cp_symmetry::write_symmetry(), and xc_atom::xc_2nd_deriv_of_r().

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TYPE(section_vals_type),pointer,public input_section_types::section_vals_get_subs_vals2	(	TYPE(section_vals_type),pointer	section_vals,
		INTEGER,intent(in)	i_section,
		INTEGER,intent(in),optional	i_rep_section,
		TYPE(cp_error_type),intent(inout)	error
	)

returns the values of the n-th non default subsection (null if no such section exists (not so many non default section))

Parameters:

section_vals	the root section
i_section	index of the section
i_rep_section	index of the repetition of section_vals from which you want to extract the subsection (defaults to 1)
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 1124 of file input_section_types.f90.

Referenced by cp_control_utils::write_dft_control(), xc_derivatives::xc_functionals_eval(), and xc_derivatives::xc_functionals_get_needs().

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TYPE(section_vals_type),pointer,public input_section_types::section_vals_get_subs_vals3	(	TYPE(section_vals_type),pointer	section_vals,
		CHARACTER(LEN=*),intent(in)	subsection_name,
		INTEGER,intent(in),optional	i_rep_section,
		TYPE(cp_error_type),intent(inout)	error
	)

returns the values of the n-th non default subsection (null if no such section exists (not so many non default section))

Parameters:

section_vals	the root section
i_section	index of the section
i_rep_section	index of the repetition of section_vals from which you want to extract the subsection (defaults to 1)
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 1171 of file input_section_types.f90.

References error, and section_get_subsection_index().

Referenced by input_cp2k_check::check_cp2k_input(), input_cp2k_check::handle_ext_restart(), environment::read_global_section(), input_cp2k_check::remove_restart_info(), qmmm_force_mixing::setup_force_mixing_qmmm_sections(), input_cp2k_restarts::update_force_eval(), qmmm_force_mixing::update_force_mixing_labels(), input_cp2k_restarts::update_motion(), and input_cp2k_restarts::update_subsys_release().

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subroutine,public input_section_types::section_vals_list_get	(	TYPE(section_vals_type),pointer	section_vals,
		CHARACTER(len=*),intent(in)	keyword_name,
		INTEGER,optional	i_rep_section,
		TYPE(cp_sll_val_type),pointer	list,
		TYPE(cp_error_type),intent(inout)	error
	)

returns the requested list

Parameters:

section	the root section
keyword_name	the name of the keyword you want
isection	which repetition of the section you are interested in (defaults to 1)

Note:

• most useful if the full list is needed anyway, so that faster iteration can be used

Author:

Joost VandeVondele

Definition at line 1545 of file input_section_types.f90.

References error, section_get_keyword_index(), and section_vals_get_subs_vals().

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recursive subroutine,public input_section_types::section_vals_release	(	TYPE(section_vals_type),pointer	section_vals,
		TYPE(cp_error_type),intent(inout)	error
	)

releases the given object

Parameters:

section_vals	the section_vals to release
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 951 of file input_section_types.f90.

References cp_linked_list_val::cp_sll_val_dealloc(), cp_linked_list_val::cp_sll_val_next(), CPPostconditionNoFail, CPPreconditionNoFail, and section_release().

Referenced by xc_pot_saop::add_saop_pot(), f77_interface::check_input(), cp2k_runs::cp2k_run(), cpot_types::cpot_release(), f77_interface::create_force_env(), f77_interface::destroy_force_env(), gaussian_gridlevels::destroy_gaussian_gridlevel(), optimize_basis::driver_optimization_para_low(), eip_environment_types::eip_env_clear(), ep_types::ep_env_release(), execute_job(), fist_environment_types::fist_env_release(), fist_environment_types::fist_env_set(), xc_pot_saop::gapw_add_atomic_saop_pot(), input_cp2k_check::handle_ext_restart(), kg_environment::init_kg_env(), kg_environment_types::kg_env_release(), dm_ls_scf_types::ls_scf_release(), mc_ge_moves::mc_ge_swap_move(), mc_ensembles::mc_run_ensemble(), mixed_environment_types::mixed_env_release(), pw_env_types::pw_env_release(), qs_environment_types::qs_env_release(), scp_environment_types::scp_env_release(), section_vals_set_subs_vals(), mixed_environment_types::set_mixed_env(), qs_environment_types::set_qs_env(), scp_environment_types::set_scp_env(), and qmmm_force_mixing::setup_force_mixing_qmmm_sections().

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subroutine,public input_section_types::section_vals_remove_values	(	TYPE(section_vals_type),pointer	section_vals,
		TYPE(cp_error_type),intent(inout)	error
	)

removes the values of a repetition of the section

Parameters:

section_vals	the section you want to extend
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 1270 of file input_section_types.f90.

References cp_linked_list_val::cp_sll_val_dealloc(), cp_linked_list_val::cp_sll_val_next(), CPPostcondition, and CPPostconditionNoFail.

Referenced by f77_interface::create_force_env(), input_cp2k_check::remove_restart_info(), qmmm_force_mixing::setup_force_mixing_qmmm_sections(), qmmm_force_mixing::update_force_mixing_labels(), input_cp2k_restarts::update_motion_release(), input_cp2k_restarts::update_subsys(), and input_cp2k_restarts::update_subsys_release().

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subroutine,public input_section_types::section_vals_retain	(	TYPE(section_vals_type),pointer	section_vals,
		TYPE(cp_error_type),intent(inout)	error
	)

retains the given section values (see doc/ReferenceCounting.html)

Parameters:

section_vals	the object to retain
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 927 of file input_section_types.f90.

References CPPreconditionNoFail.

Referenced by xc_pot_saop::add_saop_pot(), cp2k_runs::cp2k_run(), f77_interface::create_force_env(), xc_pot_saop::gapw_add_atomic_saop_pot(), and section_vals_set_subs_vals().

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subroutine,public input_section_types::section_vals_set_subs_vals	(	TYPE(section_vals_type),pointer	section_vals,
		CHARACTER(len=*),intent(in)	subsection_name,
		TYPE(section_vals_type),pointer	new_section_vals,
		INTEGER,intent(in),optional	i_rep_section,
		TYPE(cp_error_type),intent(inout)	error
	)

replaces of the requested subsection with the one given

Parameters:

section_vals	the root section
subsection_name	the name of the subsection to replace
new_section_vals	the new section_vals to use
i_rep_section	index of the repetition of section_vals of which you want to replace the subsection (defaults to 1)
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 2259 of file input_section_types.f90.

References error, section_get_subsection_index(), section_vals_get_subs_vals(), section_vals_release(), and section_vals_retain().

Referenced by xc_pot_saop::add_saop_pot(), input_cp2k_check::check_cp2k_input(), xc_pot_saop::gapw_add_atomic_saop_pot(), input_cp2k_check::handle_ext_restart(), kg_environment::init_kg_env(), input_cp2k_check::restart_thermostat(), and qmmm_force_mixing::setup_force_mixing_qmmm_sections().

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subroutine,public input_section_types::section_vals_val_get	(	TYPE(section_vals_type),pointer	section_vals,
		CHARACTER(len=*),intent(in)	keyword_name,
		INTEGER,intent(in),optional	i_rep_section,
		INTEGER,intent(in),optional	i_rep_val,
		INTEGER,intent(out),optional	n_rep_val,
		TYPE(val_type),optional,pointer	val,
		LOGICAL,intent(out),optional	l_val,
		INTEGER,intent(out),optional	i_val,
		REAL(KIND=DP),intent(out),optional	r_val,
		CHARACTER(LEN=*),intent(out),optional	c_val,
		LOGICAL,dimension(:),optional,pointer	l_vals,
		INTEGER,dimension(:),optional,pointer	i_vals,
		REAL(KIND=DP),dimension(:),optional,pointer	r_vals,
		CHARACTER(LEN=DEFAULT_STRING_LENGTH),dimension(:),optional,pointer	c_vals,
		LOGICAL,intent(in),optional	ignore_required,
		LOGICAL,intent(out),optional	explicit,
		TYPE(cp_error_type),intent(inout)	error
	)

returns the requested value

Parameters:

section	the root section
keyword_name	the name of the keyword you want
isection	which repetition of the section you are interested in (defaults to 1)
ival	which repetition of the keyword/val you are interested in (defaults to 1)
n_rep_val	returns number of val available
l_val,i_val,r_val,c_val,:	returns the logical,integer,real or character value
l_vals,i_vals,r_vals,c_vals,:	returns the logical,integer,real or character arrays. The val reamins the owner of the array
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 1404 of file input_section_types.f90.

References cp_linked_list_val::cp_sll_val_get_el_at(), cp_linked_list_val::cp_sll_val_get_length(), error, section_get_keyword_index(), and section_vals_get_subs_vals().

Referenced by xc_pot_saop::add_saop_pot(), input_cp2k_check::check_cp2k_input(), environment::cp2k_finalize(), environment::cp2k_read(), cp2k_runs::cp2k_run(), environment::cp2k_setup(), f77_interface::create_force_env(), execute_job(), xc_pot_saop::gapw_add_atomic_saop_pot(), qmmm_force_mixing::get_force_mixing_indices(), input_cp2k_check::handle_defaults_restart(), input_cp2k_check::handle_ext_restart(), kg_environment::kg_build_neighborlist(), mp2_gpw::mp2_gpw_main(), cp_control_utils::read_becke_section(), cp_control_utils::read_ddapc_section(), cp_control_utils::read_dft_control(), cp_control_utils::read_efield_sections(), environment::read_global_section(), cp_control_utils::read_mgrid_section(), cp_control_utils::read_qs_section(), cp_control_utils::read_rtp_section(), cp_control_utils::read_tddfpt_control(), input_cp2k_check::restart_thermostat(), section_get_cval(), section_get_ival(), section_get_ivals(), section_get_lval(), section_get_rval(), section_get_rvals(), section_vals_check_release(), section_vals_write(), qmmm_force_mixing::setup_force_mixing_qmmm_sections(), input_cp2k_restarts::update_force_eval(), qmmm_force_mixing::update_force_mixing_labels(), input_cp2k_restarts::update_subsys(), input_cp2k_restarts::update_subsys_release(), input_cp2k_restarts::write_binary_restart(), cp_control_utils::write_dft_control(), input_cp2k_restarts::write_restart(), and input_cp2k_check::xc_functionals_expand().

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subroutine,public input_section_types::section_vals_val_set	(	TYPE(section_vals_type),pointer	section_vals,
		CHARACTER(len=*),intent(in)	keyword_name,
		INTEGER,intent(in),optional	i_rep_section,
		INTEGER,intent(in),optional	i_rep_val,
		TYPE(val_type),optional,pointer	val,
		LOGICAL,intent(in),optional	l_val,
		INTEGER,intent(in),optional	i_val,
		REAL(KIND=DP),intent(in),optional	r_val,
		CHARACTER(LEN=*),intent(in),optional	c_val,
		LOGICAL,dimension(:),optional,pointer	l_vals_ptr,
		INTEGER,dimension(:),optional,pointer	i_vals_ptr,
		REAL(KIND=DP),dimension(:),optional,pointer	r_vals_ptr,
		CHARACTER(LEN=DEFAULT_STRING_LENGTH),dimension(:),optional,pointer	c_vals_ptr,
		LOGICAL,intent(in),optional	ignore_required,
		TYPE(cp_error_type),intent(inout)	error
	)

sets the requested value

Parameters:

section	the root section
keyword_name	the name of the keyword you want (can be a path separated by '')
isection	which repetition of the section you are interested in (defaults to 1)
ival	which repetition of the keyword/val you are interested in (defaults to 1)
l_val,i_val,r_val,c_val,:	sets the logical,integer,real or character value
l_vals_ptr,i_vals_ptr,r_vals,c_vals,:	sets the logical,integer,real or character arrays. The val becomes the owner of the array
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 1618 of file input_section_types.f90.

References cp_linked_list_val::cp_sll_val_get_el_at(), cp_linked_list_val::cp_sll_val_get_length(), cp_linked_list_val::cp_sll_val_insert_el_at(), cp_linked_list_val::cp_sll_val_set_el_at(), CPPostcondition, error, input_val_types::lchar_t, section_get_keyword_index(), section_vals_add_values(), and section_vals_get_subs_vals().

Referenced by xc_pot_saop::add_saop_pot(), input_cp2k_restarts::dump_gle_restart_info(), xc_pot_saop::gapw_add_atomic_saop_pot(), input_cp2k_check::handle_defaults_restart(), input_cp2k_check::handle_ext_restart(), kg_environment::init_kg_env(), cp_control_utils::read_dft_control(), input_cp2k_restarts::set_template_restart(), qmmm_force_mixing::setup_force_mixing_qmmm_sections(), input_cp2k_restarts::update_cell_section(), input_cp2k_restarts::update_force_eval(), qmmm_force_mixing::update_force_mixing_labels(), input_cp2k_restarts::update_motion(), input_cp2k_restarts::update_motion_helium(), input_cp2k_restarts::update_motion_pint(), input_cp2k_restarts::update_qmmm(), input_cp2k_restarts::update_subsys(), input_cp2k_restarts::update_subsys_release(), and input_cp2k_check::xc_functionals_expand().

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subroutine,public input_section_types::section_vals_val_unset	(	TYPE(section_vals_type),pointer	section_vals,
		CHARACTER(len=*),intent(in)	keyword_name,
		INTEGER,intent(in),optional	i_rep_section,
		INTEGER,intent(in),optional	i_rep_val,
		TYPE(cp_error_type),intent(inout)	error
	)

unsets (removes) the requested value (if it is a keyword repetitions removes the repetition, so be careful: the repetition indices bigger than the actual change.

Parameters:

section	the root section
keyword_name	the name of the keyword you want (can be a path separated by '')
isection	which repetition of the section you are interested in (defaults to 1)
ival	which repetition of the keyword/val you are interested in (defaults to 1)
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 1777 of file input_section_types.f90.

References cp_linked_list_val::cp_sll_val_get_el_at(), cp_linked_list_val::cp_sll_val_get_rest(), cp_linked_list_val::cp_sll_val_rm_el_at(), error, section_get_keyword_index(), and section_vals_get_subs_vals().

Referenced by input_cp2k_check::remove_restart_info(), input_cp2k_restarts::update_cell_section(), and input_cp2k_restarts::update_motion().

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recursive subroutine,public input_section_types::section_vals_write	(	TYPE(section_vals_type),pointer	section_vals,
		INTEGER,intent(in)	unit_nr,
		LOGICAL,intent(in),optional	hide_root,
		LOGICAL,intent(in),optional	hide_defaults,
		TYPE(cp_error_type),intent(inout)	error
	)

writes the values in the given section in a way that is suitable to the automatic parsing

Parameters:

section_vals	the section to write out
unit_nr	the unit where to write to
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

skips required sections which weren't read

Author:

fawzi

Definition at line 1972 of file input_section_types.f90.

References string_utilities::compress(), input_val_types::lchar_t, section_vals_get(), and section_vals_val_get().

Referenced by f77_interface::check_input(), cp2k_runs::cp2k_run(), f77_interface::create_force_env(), qmmm_force_mixing::setup_force_mixing_qmmm_sections(), and input_cp2k_restarts::write_restart().

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recursive subroutine,public input_section_types::write_section_xml	(	TYPE(section_type),pointer	section,
		INTEGER,intent(in)	level,
		INTEGER,intent(in)	unit_number,
		TYPE(cp_error_type),intent(inout)	error
	)

writes the values in the given section in xml

Definition at line 2117 of file input_section_types.f90.

References reference_manager::get_citation_key(), and input_keyword_types::write_keyword_xml().

Referenced by cp2k_runs::write_xml_file().

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---

Variable Documentation

LOGICAL,parameter,private input_section_types::debug_this_module = .TRUE.

Definition at line 51 of file input_section_types.f90.

Referenced by qmmm_force_mixing::add_layer_hysteretically(), qmmm_force_mixing::setup_force_mixing_qmmm_sections(), and qmmm_force_mixing::update_force_mixing_labels().

INTEGER,save,private input_section_types::last_section_id = 0

Definition at line 50 of file input_section_types.f90.

Referenced by section_create().

INTEGER,save,private input_section_types::last_section_vals_id = 0

Definition at line 50 of file input_section_types.f90.

Referenced by section_vals_create().

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

Definition at line 52 of file input_section_types.f90.