Here is a list of all namespace members with links to the namespace documentation for each member:

- a -

• A : ai_eri_debug , ai_geminals_debug , xc_perdew_zunger
• a : xc_cs1 , xc_lyp
• A : xc_xlda_hole_t_c_lr
• a : xc_lyp_adiabatic , xc_pbe
• A : xc_perdew_wang , xc_xpbe_hole_t_c_lr
• a : xc_perdew86 , xc_vwn
• A : xc_xwpbe
• a0 : xc_pade
• a1 : xc_perdew_wang , xc_xpbe_hole_t_c_lr , xc_xwpbe , xc_pade
• a12 : parallel_rng_types
• a13n : parallel_rng_types
• a1p0 : parallel_rng_types
• a1p127 : parallel_rng_types
• a1p76 : parallel_rng_types
• a2 : xc_pade , xc_xpbe_hole_t_c_lr , xc_xwpbe
• a21 : parallel_rng_types
• a23n : parallel_rng_types
• a2p0 : parallel_rng_types
• a2p127 : parallel_rng_types
• a2p76 : parallel_rng_types
• a3 : xc_pade , xc_xpbe_hole_t_c_lr , xc_xwpbe
• a4 : xc_xpbe_hole_t_c_lr , xc_xwpbe
• a5 : xc_xpbe_hole_t_c_lr , xc_xwpbe
• a_bohr : physcon
• a_deriv_idx3 : d3_poly
• a_fine : physcon
• a_mass : physcon
• a_mono_exp2 : d3_poly
• a_mono_exp3 : d3_poly
• a_mono_mult2 : d3_poly
• a_mono_mult3 : d3_poly
• a_mono_mult3a : d3_poly
• a_reduce_idx3 : d3_poly
• AA() : se_core_matrix
• aa : xc_vwn
• aab_pm6 : semi_empirical_parameters
• AB : ai_geminals_debug
• accept_diis_step() : neb_opt_utils
• acceptance_factor : neb_opt_utils
• acoff() : ai_geminals_utils
• active() : cp_lbfgs
• actual_strings : string_table
• adbdr() : ai_derivatives
• add_all_references() : bibliography
• add_bonds_list() : topology_generate_util
• add_coarse2fine() : pw_spline_utils
• add_external_potential() : external_potential_methods
• add_fine2coarse() : pw_spline_utils
• add_force_nonbond() : fist_nonbond_force
• add_format_keyword() : input_cp2k_motion
• add_hill_single() : metadynamics_utils
• add_image_pot_to_hartree_pot() : qmmm_image_charge
• add_last_no : input_constants
• add_last_numeric : input_constants
• add_last_symbolic : input_constants
• add_layer_hysteretically() : qmmm_force_mixing
• add_lb_pot() : xc_pot_saop
• add_mp_perf_env() : message_passing
• add_neighbor_list() : qs_neighbor_list_types
• add_neighbor_node() : qs_neighbor_list_types
• add_new_label() : qmmm_force_mixing
• add_perf() : message_passing
• add_reference() : reference_manager
• add_restraints_and_constraints() : qs_resp
• add_saop_pot() : xc_pot_saop
• add_set_release() : qmmm_types
• add_timer_env() : timings
• add_vhxca_forces() : qs_ks_atom
• add_vhxca_to_ks() : qs_ks_atom
• add_work_coordinate() : dbcsr_work_operations
• AddCompiledByte() : fparser
• addsec() : molsym
• addses() : molsym
• addsig() : molsym
• adiabatic_mapping_region() : thermostat_mapping
• adiabatic_mapping_region_low() : thermostat_mapping
• adiabatic_region_evaluate() : thermostat_mapping
• admm_calculate_density_matrix() : admm_methods
• admm_control_create() : cp_control_types
• admm_control_release() : cp_control_types
• admm_correct_for_eigenvalues() : admm_utils
• admm_create_block_list() : admm_types
• admm_density_matrix() : hfx_admm_utils
• admm_env_create() : admm_types
• admm_env_release() : admm_types
• admm_fit_mo_coeffs() : admm_methods
• admm_merge_ks_matrix() : admm_methods
• admm_merge_mo_derivs() : admm_methods
• admm_uncorrect_for_eigenvalues() : admm_utils
• advance_rng_state() : parallel_rng_types
• af : xc_vwn
• Aguado2003 : bibliography
• al_dealloc() : al_system_types
• al_init() : al_system_types
• al_NH_quarter_step() : al_system_dynamics
• al_OU_step() : al_system_dynamics
• al_particles() : al_system_dynamics
• al_thermo_create() : al_system_types
• al_thermo_dealloc() : al_system_types
• al_to_particle_mapping() : al_system_mapping
• algdiv() : beta_gamma_psi
• alist_post_align_blk() : sap_kind_types
• alist_pre_align_blk() : sap_kind_types
• all_permutations() : graphcon
• all_print() : dbcsr_io
• alloc_containers() : hfx_types
• allocate_all_potential() : external_potential_types
• allocate_atomic_kind_set() : atomic_kind_types
• allocate_bend_kind_set() : force_field_types
• allocate_bond_kind_set() : force_field_types
• allocate_dbcsr_matrix_set() : cp_dbcsr_operations
• allocate_dbcsr_matrix_set_2d() : cp_dbcsr_operations
• allocate_dftb_atom_param() : qs_dftb_utils
• allocate_ecoul_1center() : hartree_local_types
• allocate_fist_energy() : fist_energy_types
• allocate_fist_potential() : external_potential_types
• allocate_geminal_basis_set() : basis_set_types
• allocate_graph_set() : topology_util
• allocate_grid_atom() : qs_grid_atom
• allocate_gth_potential() : external_potential_types
• allocate_gto_basis_set() : basis_set_types
• allocate_harmonics_atom() : qs_harmonics_atom
• allocate_impr_kind_set() : force_field_types
• allocate_jrho_atom_rad() : qs_linres_types
• allocate_jrho_atom_set() : qs_linres_types
• allocate_jrho_coeff() : qs_linres_types
• allocate_krylov_vectors() : qs_tddfpt_eigensolver
• allocate_mixed_energy() : mixed_energy_types
• allocate_mo_set() : qs_mo_types
• allocate_mo_sets() : optbas_fenv_manipulation
• allocate_molecule_kind_set() : molecule_kind_types
• allocate_molecule_set() : molecule_types_new
• allocate_multipoles() : qs_rho0_types
• allocate_nablavks_atom_set() : qs_linres_types
• allocate_neighbor_list_set() : qs_neighbor_list_types
• allocate_oce_set() : qs_oce_types
• allocate_old() : integrator_utils
• allocate_opbend_kind_set() : force_field_types
• allocate_particle_set() : particle_types
• allocate_paw_proj_set() : paw_proj_set_types
• allocate_qs_energy() : qs_energy_types
• allocate_qs_force() : qs_force_types
• allocate_rho0_atom() : qs_rho0_types
• allocate_rho0_atom_rad() : qs_rho0_types
• allocate_rho0_mpole() : qs_rho0_types
• allocate_rho_atom_internals() : qs_rho_atom_methods
• allocate_rho_atom_rad() : qs_rho_atom_methods
• allocate_rho_atom_set() : qs_rho_atom_types
• allocate_rhoz() : qs_local_rho_types
• allocate_scp_energy() : scp_energy_types
• allocate_scp_force() : scp_force_types
• allocate_scptb_parameter() : scptb_types
• allocate_sto_basis_set() : basis_set_types
• allocate_subcell() : subcell_types
• allocate_task_list() : task_list_types
• allocate_thermal_regions() : thermal_region_types
• allocate_thermostats() : thermostat_types
• allocate_tmp() : integrator_utils
• allocate_torsion_kind_set() : force_field_types
• allocate_ub_kind_set() : force_field_types
• allocated_pw_count : pw_types
• allocated_rs_grid_count : realspace_grid_types
• allocated_topology : ma_topology
• alltoall_sgl : fft_tools
• alm : semi_empirical_int_arrays
• alnorm() : statistical_methods
• alnrel() : beta_gamma_psi
• alpha : xc_pot_saop , xc_xbr_pbe_lda_hole_t_c_lr
• alpha1 : xc_xwpbe
• alpha2 : xc_xwpbe
• alpha3 : xc_xwpbe
• alpha4 : xc_xwpbe
• alpha5 : xc_xwpbe
• alpha6 : xc_xwpbe
• alpha7 : xc_xwpbe
• alpha8 : xc_xwpbe
• ALPHA_IMOMM_DEFAULT : input_constants
• am1_default_parameter() : semi_empirical_parameters
• amber_conv_charge : topology_amber
• amber_conv_factor : topology_amber
• amber_map : mm_mapping_library
• amn_l1() : semi_empirical_par_utils
• amn_l2() : semi_empirical_par_utils
• amn_l_low() : semi_empirical_par_utils
• ANALYTIC0D : input_constants
• ANALYTIC1D : input_constants
• ANALYTIC2D : input_constants
• ang_mom() : qs_operators_ao
• angle() : mathlib
• angle_colvar() : colvar_methods
• angle_colvar_id : colvar_types
• angle_second_deriv() : bfgs_optimizer
• angmom() : ai_angmom
• angmom2() : ai_angmom
• angstrom : physcon
• angvel_control() : md_vel_utils
• apply_all() : preconditioner
• apply_cell_change() : gopt_f_methods
• apply_delta_pulse() : rt_propagation
• apply_delta_pulse_periodic() : rt_propagation
• apply_full_all() : preconditioner
• apply_full_direct() : preconditioner
• apply_full_single() : preconditioner
• apply_matrix_preconditioner() : dm_ls_scf_methods
• apply_op() : qs_linres_methods , qs_tddfpt_eigensolver
• apply_op_1() : qs_linres_methods
• apply_op_2() : qs_linres_methods
• apply_preconditioner_dbcsr() : preconditioner
• apply_preconditioner_fm() : preconditioner
• apply_qmmm_translate() : qmmm_util
• apply_qmmm_translate_low() : qmmm_util
• apply_qmmm_walls() : qmmm_util
• apply_qmmm_walls_quadratic() : qmmm_util
• apply_qmmm_walls_reflective() : qmmm_util
• apply_scp_vector() : scptb_ks_matrix
• apply_single() : preconditioner
• apply_solve_lin_system_dbcsr() : preconditioner
• apply_solve_lin_system_fm() : preconditioner
• apply_sparse_diag() : preconditioner
• apply_sparse_single() : preconditioner
• apply_thermostat_baro() : thermostat_methods
• apply_thermostat_particles() : thermostat_methods
• apply_thermostat_shells() : thermostat_methods
• approx_l1_norm_sd() : qs_localization_methods
• apser() : beta_gamma_psi
• arnoldi() : rt_matrix_exp
• array_data_d1d() : array_types
• array_data_d2d() : array_types
• array_data_i1d() : array_types
• array_data_i2d() : array_types
• array_destroy_1d() : dbcsr_methods
• array_destroy_2d() : dbcsr_methods
• array_equality_d1d() : array_types
• array_equality_d2d() : array_types
• array_equality_i1d() : array_types
• array_equality_i2d() : array_types
• array_exists_d1d() : array_types
• array_exists_d2d() : array_types
• array_exists_i1d() : array_types
• array_exists_i2d() : array_types
• array_get_1d() : dbcsr_methods
• array_get_2d() : dbcsr_methods
• array_get_d1d() : array_types
• array_get_d2d() : array_types
• array_get_i1d() : array_types
• array_get_i2d() : array_types
• array_hold_1d() : dbcsr_methods
• array_hold_2d() : dbcsr_methods
• array_hold_d1d() : array_types
• array_hold_d2d() : array_types
• array_hold_i1d() : array_types
• array_hold_i2d() : array_types
• array_init_1d() : dbcsr_methods
• array_init_2d() : dbcsr_methods
• array_new_1d() : dbcsr_methods
• array_new_2d() : dbcsr_methods
• array_new_d1d() : array_types
• array_new_d1d_lb() : array_types
• array_new_d2d() : array_types
• array_new_d2d_lb() : array_types
• array_new_i1d() : array_types
• array_new_i1d_lb() : array_types
• array_new_i2d() : array_types
• array_new_i2d_lb() : array_types
• array_nullify_d1d() : array_types
• array_nullify_d2d() : array_types
• array_nullify_i1d() : array_types
• array_nullify_i2d() : array_types
• array_put_1d() : dbcsr_methods
• array_put_2d() : dbcsr_methods
• array_release_1d() : dbcsr_methods
• array_release_2d() : dbcsr_methods
• array_release_d1d() : array_types
• array_release_d2d() : array_types
• array_release_i1d() : array_types
• array_release_i2d() : array_types
• array_size_d1d() : array_types
• array_size_d2d() : array_types
• array_size_i1d() : array_types
• array_size_i2d() : array_types
• array_to_fp_c() : c_mpi_calls , dbcsr_c_mpi_calls
• array_to_fp_d() : c_mpi_calls , dbcsr_c_mpi_calls
• array_to_fp_i() : c_mpi_calls , dbcsr_c_mpi_calls
• array_to_fp_l() : c_mpi_calls , dbcsr_c_mpi_calls
• array_to_fp_r() : dbcsr_c_mpi_calls , c_mpi_calls
• array_to_fp_z() : c_mpi_calls , dbcsr_c_mpi_calls
• ascii_to_string() : machine_architecture_utils , string_utilities
• aspc_extrapolate() : rt_propagation_methods
• assign_mm_charges_and_radius() : qmmm_init
• assign_preconnection() : cp_files
• assign_x_to_basis() : optimize_basis_utils
• atftm1() : k290
• atm : physcon
• atoi() : dbcsr_test_methods
• atol() : dbcsr_test_methods
• atom2d_build() : qs_neighbor_lists
• atom2d_cleanup() : qs_neighbor_lists
• atom_basis_opt() : atom_basis
• atom_basis_run : input_constants
• atom_basis_section() : input_cp2k_atom
• atom_code() : atom
• atom_consistent_method() : atom_utils
• atom_core_density() : atom_utils
• atom_denmat() : atom_utils
• atom_density() : atom_utils
• atom_energy_opt() : atom_energy
• atom_energy_run : input_constants
• atom_fit_basis() : atom_fit
• atom_fit_density() : atom_fit
• atom_fit_pseudo() : atom_fit
• atom_footer() : header
• atom_header() : header
• atom_history_init() : atom_optimization
• atom_history_release() : atom_optimization
• atom_history_update() : atom_optimization
• atom_int_release() : atom_operators
• atom_int_setup() : atom_operators
• atom_local_potential() : atom_utils
• atom_no_run : input_constants
• atom_opt() : atom_optimization
• atom_orbital_charge() : atom_utils
• atom_orbital_max() : atom_utils
• atom_orbital_nodes() : atom_utils
• atom_ppint_release() : atom_operators
• atom_ppint_setup() : atom_operators
• atom_print_basis() : atom_output
• atom_print_basis_file() : atom_output
• atom_print_energies() : atom_output
• atom_print_info() : atom_output
• atom_print_iteration() : atom_output
• atom_print_method() : atom_output
• atom_print_orbitals() : atom_output
• atom_print_orbitals_helper() : atom_output
• atom_print_potential() : atom_output
• atom_print_state() : atom_output
• atom_pseudo_opt() : atom_pseudo
• atom_pseudo_run : input_constants
• atom_relint_release() : atom_operators
• atom_relint_setup() : atom_operators
• atom_response_basis() : atom_energy
• atom_set_occupation() : atom_utils
• atom_solve() : atom_utils
• atom_test() : atom
• atom_trace() : qs_energy , atom_utils
• atom_wfnr0() : atom_utils
• atom_write_pseudo_param() : atom_output
• atom_write_upf() : atom_energy
• atomic_guess : input_constants
• atomic_kind_list_create() : atomic_kind_list_types
• atomic_kind_list_release() : atomic_kind_list_types
• atomic_kind_list_retain() : atomic_kind_list_types
• atomsym() : molsym
• ator() : dbcsr_test_methods
• atprop_array_add() : atprop_types
• atprop_array_init() : atprop_types
• atprop_array_release() : atprop_types
• atprop_create() : atprop_types
• atprop_init() : atprop_types
• atprop_release() : atprop_types
• aux_coeff_create() : scp_coeff_types
• aux_coeff_distributed : scp_coeff_types
• aux_coeff_release() : scp_coeff_types
• aux_coeff_replicated : scp_coeff_types
• aux_coeff_set_create() : scp_coeff_types
• aux_coeff_set_initialize() : scp_coeff_types
• aux_coeff_set_release() : scp_coeff_types
• aux_coeff_set_retain() : scp_coeff_types
• aux_coeff_zero_fc() : scp_coeff_types
• Avezac2005 : bibliography
• axsym() : molsym