Here is a list of all data types members with links to the data types they belong to:

- s -

s : admm_types::admm_type, integrator_utils::tmp_variables_type
s2_order_p : cp_control_types::s2_restraint_type
s2_restraint : cp_control_types::qs_control_type, qs_energy_types::qs_energy_type
s2_restraint_control : cp_control_types::qs_control_type
s2a_1() : string_utilities::s2a
s2a_10() : string_utilities::s2a
s2a_11() : string_utilities::s2a
s2a_12() : string_utilities::s2a
s2a_13() : string_utilities::s2a
s2a_14() : string_utilities::s2a
s2a_15() : string_utilities::s2a
s2a_16() : string_utilities::s2a
s2a_17() : string_utilities::s2a
s2a_18() : string_utilities::s2a
s2a_19() : string_utilities::s2a
s2a_2() : string_utilities::s2a
s2a_20() : string_utilities::s2a
s2a_21() : string_utilities::s2a
s2a_22() : string_utilities::s2a
s2a_23() : string_utilities::s2a
s2a_24() : string_utilities::s2a
s2a_25() : string_utilities::s2a
s2a_26() : string_utilities::s2a
s2a_27() : string_utilities::s2a
s2a_28() : string_utilities::s2a
s2a_29() : string_utilities::s2a
s2a_3() : string_utilities::s2a
s2a_30() : string_utilities::s2a
s2a_31() : string_utilities::s2a
s2a_32() : string_utilities::s2a
s2a_33() : string_utilities::s2a
s2a_34() : string_utilities::s2a
s2a_35() : string_utilities::s2a
s2a_36() : string_utilities::s2a
s2a_37() : string_utilities::s2a
s2a_38() : string_utilities::s2a
s2a_39() : string_utilities::s2a
s2a_4() : string_utilities::s2a
s2a_40() : string_utilities::s2a
s2a_41() : string_utilities::s2a
s2a_42() : string_utilities::s2a
s2a_43() : string_utilities::s2a
s2a_44() : string_utilities::s2a
s2a_45() : string_utilities::s2a
s2a_46() : string_utilities::s2a
s2a_47() : string_utilities::s2a
s2a_48() : string_utilities::s2a
s2a_49() : string_utilities::s2a
s2a_5() : string_utilities::s2a
s2a_50() : string_utilities::s2a
s2a_51() : string_utilities::s2a
s2a_52() : string_utilities::s2a
s2a_53() : string_utilities::s2a
s2a_54() : string_utilities::s2a
s2a_55() : string_utilities::s2a
s2a_56() : string_utilities::s2a
s2a_57() : string_utilities::s2a
s2a_58() : string_utilities::s2a
s2a_59() : string_utilities::s2a
s2a_6() : string_utilities::s2a
s2a_7() : string_utilities::s2a
s2a_8() : string_utilities::s2a
s2a_9() : string_utilities::s2a
s6 : cp_control_types::xtb_control_type, qs_dispersion_types::qs_dispersion_type
s8 : cp_control_types::xtb_control_type, qs_dispersion_types::qs_dispersion_type
s9 : qs_dispersion_types::qs_dispersion_type
s_00 : negf_env_types::negf_env_contact_type
s_01 : negf_env_types::negf_env_contact_type
s_block_mat : qs_block_davidson_types::davidson_type
s_c0 : qs_tddfpt2_types::tddfpt_work_matrices
s_c0_c0t : qs_tddfpt2_types::tddfpt_work_matrices
s_cfm : rt_bse_types::rtbse_env_type
s_cut : qs_dftb_types::qs_dftb_pairpot_type
s_der : rt_propagation_types::rt_prop_type
s_eigenvalues : qs_tddfpt2_types::tddfpt_work_matrices
s_eigenvectors : qs_tddfpt2_types::tddfpt_work_matrices
s_fm : rt_bse_types::rtbse_env_type
s_half : qs_scf_types::qs_scf_env_type, rt_propagation_types::rt_prop_type
s_inv : admm_types::admm_type, rt_propagation_types::rt_prop_type
s_inv_done : almo_scf_types::almo_scf_env_type
s_inv_fm : rt_bse_types::rtbse_env_type
s_inversion_type : dm_ls_scf_types::ls_scf_env_type
s_kin : extended_system_types::map_info_type
s_matrix : transport_env_types::transport_env_type
s_max : subcell_types::subcell_type
s_min : subcell_types::subcell_type
s_minus_half : rt_propagation_types::rt_prop_type
s_minus_one : qs_scf_types::qs_scf_env_type
s_n : tmc_analysis_types::atom_pairs_type
s_preconditioner_type : dm_ls_scf_types::ls_scf_env_type
s_psi0 : qs_p_env_types::qs_p_env_type
s_s : negf_env_types::negf_env_type
s_sc : negf_env_types::negf_env_type
s_sqrt_done : almo_scf_types::almo_scf_env_type
s_sqrt_method : dm_ls_scf_types::ls_scf_env_type
s_sqrt_order : dm_ls_scf_types::ls_scf_env_type
s_square : qs_energy_types::qs_energy_type
saa_list : lri_environment_types::lri_environment_type
sab : lri_environment_types::lri_int_type
sab_all : qs_ks_types::qs_ks_env_type
sab_almo : qs_ks_types::qs_ks_env_type
sab_aux_fit : admm_types::admm_type, qs_tddfpt2_subgroups::tddfpt_subgroup_env_type
sab_aux_fit_asymm : admm_types::admm_type
sab_aux_fit_vs_orb : admm_types::admm_type
sab_cn : qs_dispersion_types::qs_dispersion_type
sab_core : qs_ks_types::qs_ks_env_type
sab_gcp : qs_gcp_types::qs_gcp_type
sab_kp : qs_ks_types::qs_ks_env_type
sab_kp_nosym : qs_ks_types::qs_ks_env_type
sab_lrc : qs_ks_types::qs_ks_env_type
sab_nl : kpoint_types::kpoint_type, qs_o3c_types::o3c_container_type
sab_nl_nosym : kpoint_types::kpoint_type
sab_orb : ec_env_types::energy_correction_type, kg_environment_types::energy_correction_type, qs_ks_types::qs_ks_env_type, qs_tddfpt2_subgroups::tddfpt_subgroup_env_type
sab_orb_full : kg_environment_types::kg_environment_type
sab_scp : qs_ks_types::qs_ks_env_type
sab_se : qs_ks_types::qs_ks_env_type
sab_tbe : qs_ks_types::qs_ks_env_type
sab_vdw : qs_dispersion_types::qs_dispersion_type, qs_ks_types::qs_ks_env_type
sab_xb : qs_ks_types::qs_ks_env_type
sab_xtb_nonbond : qs_ks_types::qs_ks_env_type
sab_xtb_pp : qs_ks_types::qs_ks_env_type
sab_xtbe : qs_ks_types::qs_ks_env_type
sabint : lri_integrals::int_type
sac_ae : qs_ks_types::qs_ks_env_type
sac_kin : kg_environment_types::kg_environment_type
sac_lri : qs_ks_types::qs_ks_env_type
sac_nl : qs_o3c_types::o3c_container_type
sac_ppl : ec_env_types::energy_correction_type, kg_environment_types::energy_correction_type, qs_ks_types::qs_ks_env_type
safer_diis : qs_ot_types::qs_ot_settings_type
safety_factor_memory : post_scf_bandstructure_types::post_scf_bandstructure_type
same_op : hfx_types::hfx_ri_type
sampling_method : helium_types::helium_solvent_type
sap_oce : qs_ks_types::qs_ks_env_type
sap_ppnl : ec_env_types::energy_correction_type, kg_environment_types::energy_correction_type, qs_ks_types::qs_ks_env_type
save_pot : qs_cdft_types::cdft_control_type
saveiperm : helium_types::helium_solvent_type
savepermutation : helium_types::helium_solvent_type
savepos : helium_types::helium_solvent_type
sb : mixed_cdft_types::mixed_cdft_settings_type
sc : qs_tddfpt2_soc_types::soc_env_type
sc_check_start : cp_control_types::rtp_control_type
sc_coeffs : xas_tdp_types::donor_state_type
sc_evals : xas_tdp_types::donor_state_type
sc_matrix_tdp : xas_tdp_types::donor_state_type
scale : molecule_types::local_g3x3_constraint_type, molecule_types::local_g4x6_constraint_type
scale_acsf : nnp_environment_types::nnp_type
scale_coulomb : atom_types::atom_hfx_type, hfx_types::hfx_potential_type, libint_2c_3c::libint_potential_type
scale_exp : lri_optimize_ri_basis_types::lri_opt_type
scale_filter : dm_ls_scf_types::ls_scf_curvy_type
scale_gaussian : hfx_types::hfx_potential_type
scale_longrange : atom_types::atom_hfx_type, hfx_types::hfx_potential_type, libint_2c_3c::libint_potential_type
scale_old : molecule_types::local_g3x3_constraint_type, molecule_types::local_g4x6_constraint_type
scale_r : integrator_utils::tmp_variables_type
scale_rvv10 : qs_dispersion_types::qs_dispersion_type
scale_s : mp2_types::mp2_type
scale_sigma_acsf : nnp_environment_types::nnp_type
scale_t : mp2_types::mp2_type
scale_temperature_per_kind : simpar_types::simpar_type
scale_v : integrator_utils::tmp_variables_type
scaling : cp_control_types::dftb_control_type, qs_dispersion_types::qs_dispersion_type
scaling_factor : cp_control_types::expot_control_type
scaling_model : admm_types::admm_type, cp_control_types::admm_control_type
scatter() : message_passing::mp_comm_type
sccs_activated : cp_control_types::sccs_control_type
sccs_cav : qs_energy_types::qs_energy_type
sccs_control : cp_control_types::dft_control_type
sccs_dis : qs_energy_types::qs_energy_type
sccs_hartree : qs_energy_types::qs_energy_type
sccs_pol : qs_energy_types::qs_energy_type
sccs_rep : qs_energy_types::qs_energy_type
sccs_sol : qs_energy_types::qs_energy_type
scf_control : qs_environment_types::qs_environment_type, xas_env_types::xas_environment_type
scf_diis_buffer : kpoint_types::kpoint_type, qs_scf_types::qs_scf_env_type
scf_energies : tmc_tree_types::tree_type
scf_energies_count : tmc_tree_types::tree_type
scf_env : qs_environment_types::qs_environment_type, xas_env_types::xas_environment_type
scf_history : dm_ls_scf_types::ls_scf_env_type
scf_work1 : qs_scf_types::qs_scf_env_type
scf_work1_red : qs_scf_types::qs_scf_env_type
scf_work2 : qs_scf_types::qs_scf_env_type
scf_work2_red : qs_scf_types::qs_scf_env_type
scf_work_aux_fit : admm_types::admm_type
schoenflies : cryssym::csym_type, space_groups_types::spgr_type
scmax : nnp_environment_types::nnp_type
scmin : nnp_environment_types::nnp_type
scoeff : qs_dftb_types::qs_dftb_pairpot_type
scon : atom_types::atom_potential_type, basis_set_types::gto_basis_set_type
scoord : cryssym::csym_type
scount : fft_tools::fft_scratch_type
scratch : collocation_integration_, grid_context_, negf_green_methods::sancho_work_matrices_type
scratch_alloc_size : collocation_integration_
screen_fn : pw_poisson_types::greens_fn_type
screen_funct_coeffs_kind : hfx_types::hfx_type
screen_funct_coeffs_pgf : hfx_types::hfx_type
screen_funct_coeffs_set : hfx_types::hfx_type
screen_funct_is_initialized : hfx_types::hfx_type
screened_dbt : rt_bse_types::rtbse_env_type
screening : qs_kind_types::pao_descriptor_type
screening_parameter : hfx_types::hfx_type
screening_radius : qs_kind_types::pao_descriptor_type
sctx : pwdft_environment_types::pwdft_environment_type
sd : semi_empirical_types::rotmat_type
sd3 : cp_control_types::dftb_control_type, cp_control_types::semi_empirical_control_type
sd3bj : cp_control_types::dftb_control_type
sd_d : semi_empirical_types::rotmat_type
sdiis : eeq_input::eeq_solver_type
sdispl : fft_tools::fft_scratch_type
se_control : cp_control_types::qs_control_type
se_nddo_mpole : qs_environment_types::qs_environment_type
se_nonbond_env : qs_environment_types::qs_environment_type
se_param : semi_empirical_types::semi_empirical_p_type
se_parameter : qs_kind_types::qs_kind_type
se_store_int_env : qs_environment_types::qs_environment_type
se_taper : qs_environment_types::qs_environment_type
sec : molsym::molsym_type
section : barostat_types::barostat_type, input_section_types::section_vals_type, thermal_region_types::thermal_regions_type, thermostat_types::thermostat_type
section_character : cp_parser_types::cp_parser_type
seed : cp_subsys_types::cp_subsys_type
selected_ind : arnoldi_types::arnoldi_control_type
selected_states_atom_radius : qs_linres_types::current_env_type
selected_states_on_atom_list : qs_linres_types::current_env_type
selection_crit : arnoldi_types::arnoldi_control_type
self_consistent : cp_control_types::dftb_control_type
semi_empirical : cp_control_types::qs_control_type
send() : message_passing::mp_comm_type
send_buf : cp_cfm_types::copy_cfm_info_type, cp_fm_types::copy_info_type
send_packs : dbm_packed_matrix_t
send_request : cp_cfm_types::copy_cfm_info_type, cp_fm_types::copy_info_type
send_size : cp_cfm_types::copy_cfm_info_type, cp_fm_types::copy_info_type
sendbuff : mixed_cdft_types::mixed_cdft_type
sendrecv() : message_passing::mp_comm_type
separated_plans : fft_plan::fft_plan_type
separators : cp_parser_types::cp_parser_type
ses : molsym::molsym_type
set() : cp_blacs_types::cp_blacs_type, pair_potential_types::pair_potential_single_type, parallel_rng_types::rng_stream_type
set_all_potential() : external_potential_types::set_potential
set_as_1d : kpoint_transitional::kpoint_transitional_type
set_bounds : hfx_types::pair_list_element_type
set_device() : rocm_backend::context_info
set_diag_scalar_d() : mathlib::set_diag
set_diag_scalar_z() : mathlib::set_diag
set_fist_potential() : external_potential_types::set_potential
set_gth_potential() : external_potential_types::set_potential
set_handle() : message_passing::mp_comm_type, message_passing::mp_file_type, message_passing::mp_request_type, message_passing::mp_win_type
set_lattice_vectors() : rocm_backend::grid_info< T >
set_local_potential() : external_potential_types::set_potential
set_mo_occupation_1() : qs_mo_occupation::set_mo_occupation
set_mo_occupation_2() : qs_mo_occupation::set_mo_occupation
set_of_states : qs_loc_types::localized_wfn_control_type
set_offset : hfx_types::hfx_type
set_op_threshold_gpu() : local_gemm_api::local_gemm_ctxt_type
set_particle_set() : integrator_utils::set
set_radius : basis_set_types::gto_basis_set_type, hfx_types::hfx_basis_type
set_sgp_potential() : external_potential_types::set_potential
set_submatrix() : domain_submatrix_methods::set_submatrices
set_submatrix_array() : domain_submatrix_methods::set_submatrices
set_vel() : integrator_utils::set
sets : submatrix_types::setarray_type
settings : qs_ot_types::qs_ot_type
sf_coeffs : xas_tdp_types::donor_state_type
sf_evals : xas_tdp_types::donor_state_type
sf_matrix_tdp : xas_tdp_types::donor_state_type
sg_coeffs : xas_tdp_types::donor_state_type
sg_evals : xas_tdp_types::donor_state_type
sg_matrix_tdp : xas_tdp_types::donor_state_type
sgf_list : sap_kind_types::clist_type
sgf_soft_only : sap_kind_types::clist_type
sgf_symbol : basis_set_types::gto_basis_set_type
sgfa : rocm_backend::task_info
sgfb : rocm_backend::task_info
sgp_pot : atom_types::atom_potential_type
sgp_potential : external_potential_types::sgp_potential_p_type, qs_kind_types::qs_kind_type
sgroup : molsym::molsym_type
shadow_gamma : simpar_types::simpar_type
shake_tol : simpar_types::simpar_type
shalf : qs_tddfpt2_types::tddfpt_work_matrices
shape_function : qs_cdft_types::hirshfeld_constraint_type
shape_function_type : hirshfeld_types::hirshfeld_type
shape_id : negf_integr_cc::ccquad_type, negf_integr_simpson::simpsonrule_type
shards : dbm_matrix_t
share_history : glbopt_minhop::minhop_type
sharpen : pw_spline_utils::pw_spline_precond_type
shell : atomic_kind_types::atomic_kind_type, shell_potential_types::shell_p_type
shell_active : atomic_kind_types::atomic_kind_type
shell_centre : structure_factor_types::structure_factor_type
shell_cutoff : shell_potential_types::shell_kind_type
shell_delta : structure_factor_types::structure_factor_type
shell_ex : structure_factor_types::structure_factor_type
shell_ey : structure_factor_types::structure_factor_type
shell_ez : structure_factor_types::structure_factor_type
shell_index : particle_types::particle_type
shell_kind : molecule_kind_types::shell_type
shell_list : force_field_types::input_info_type, molecule_kind_types::molecule_kind_type
shell_model : fist_environment_types::fist_environment_type
shell_model_ad : fist_environment_types::fist_environment_type
shell_particles : cp_subsys_types::cp_subsys_type
shell_pos : integrator_utils::tmp_variables_type
shell_type : pair_potential_types::pair_potential_single_type
shell_vel : integrator_utils::tmp_variables_type
shellcore_method_id : gopt_f_types::gopt_f_type, gopt_param_types::gopt_param_type
shift : cp_control_types::xtb_control_type, dm_ls_scf_types::ls_scf_curvy_type, message_passing::mp_comm_type
shift_cutoff : fist_nonbond_env_types::fist_nonbond_env_type, force_field_types::force_field_type
shift_factor : qs_linres_types::nmr_env_type
shift_factor_gapw : qs_linres_types::nmr_env_type
shift_gapw_radius : qs_linres_types::nmr_env_type
shift_local : _layout, grid_cpu_layout, grid_ref_layout
short_kind_radius : basis_set_types::gto_basis_set_type
shortrange : semi_empirical_types::se_int_control_type
should_purge : qs_cdft_types::cdft_control_type
should_skip : qs_cdft_types::becke_constraint_type
should_stop : swarm_master::swarm_master_type
should_update : ec_env_types::energy_correction_type
shuffle() : parallel_rng_types::rng_stream_type
si : mixed_cdft_types::mixed_cdft_settings_type
sic_list_id : cp_control_types::dft_control_type
sic_method_id : cp_control_types::dft_control_type
sic_scaling_a : cp_control_types::dft_control_type
sic_scaling_b : cp_control_types::dft_control_type
sig : molsym::molsym_type
sigma : molecule_types::local_colvar_constraint_type, nnp_environment_types::nnp_acsf_ang_type, nnp_environment_types::nnp_acsf_rad_type, qs_gcp_types::qs_gcp_type
sigma_c_exists : post_scf_bandstructure_types::post_scf_bandstructure_type
sigma_coh : rt_bse_types::rtbse_env_type
sigma_e : bse_properties::exciton_descr_type
sigma_eigenvalue : rpa_sigma_functional::rpa_sigma_type
sigma_h : bse_properties::exciton_descr_type
sigma_inv_algorithm : almo_scf_types::almo_scf_env_type
sigma_max : qs_density_mixing_types::mixing_storage_type
sigma_n_name : post_scf_bandstructure_types::post_scf_bandstructure_type
sigma_p_name : post_scf_bandstructure_types::post_scf_bandstructure_type
sigma_param : rpa_sigma_functional::rpa_sigma_type
sigma_sex : rt_bse_types::rtbse_env_type
sigma_x_exists : post_scf_bandstructure_types::post_scf_bandstructure_type
sigma_x_name : post_scf_bandstructure_types::post_scf_bandstructure_type
sigmad : molsym::molsym_type
sigmah : molsym::molsym_type
sigmav : molsym::molsym_type
sign_method : dm_ls_scf_types::ls_scf_env_type
sign_order : dm_ls_scf_types::ls_scf_env_type
sign_symmetric : dm_ls_scf_types::ls_scf_env_type
sim_dt : mixed_cdft_types::mixed_cdft_type, rt_bse_types::rtbse_env_type
sim_nsteps : rt_bse_types::rtbse_env_type
sim_start : rt_bse_types::rtbse_env_type
sim_start_orig : rt_bse_types::rtbse_env_type
sim_step : mixed_cdft_types::mixed_cdft_type, qs_environment_types::qs_environment_type, rt_bse_types::rtbse_env_type
sim_time : qs_environment_types::qs_environment_type, rt_bse_types::rtbse_env_type
simpar : md_environment_types::md_environment_type, pint_types::pint_env_type
simple_converged : qs_linres_types::current_env_type
simple_done : qs_linres_types::current_env_type
sin_azi : qs_grid_atom::grid_atom_type
sin_pol : qs_grid_atom::grid_atom_type
single_point_run : qs_environment_types::qs_environment_type
singles_corr : qs_energy_types::qs_energy_type
sinmat : qs_period_efield_types::efield_berry_type
sinv : lri_environment_types::lri_int_type
sinvb : rt_propagation_types::rt_prop_type
sinvh : rt_propagation_types::rt_prop_type
sinvh_imag : rt_propagation_types::rt_prop_type
size : callgraph::callgraph_type, cp_parser_buffer_types::buffer_type, dbm_memchunk, grid_sphere_cache, list_callstackentry::list_callstackentry_type, list_routinereport::list_routinereport_type, list_routinestat::list_routinestat_type, list_timerenv::list_timerenv_type, offload_buffer, rocm_backend::gpu_vector< T >, rocm_backend::grid_info< T >, routine_map::routine_map_type, submatrix_types::buffer_type, submatrix_types::intbuffer_type, tensor_
size_bcol : domain_submatrix_types::domain_submatrix_type
size_brow : domain_submatrix_types::domain_submatrix_type
size_lattice_sum_v : post_scf_bandstructure_types::post_scf_bandstructure_type
size_p_screen : hfx_types::hfx_memory_type
size_wrk : neb_types::neb_var_type
sizes : dbt_block::block_nd, fft_tools::fft_scratch_type, group_dist_types::group_dist_d0_type, group_dist_types::group_dist_d1_type, mp2_types::integ_mat_buffer_type
sizes_ao : post_scf_bandstructure_types::post_scf_bandstructure_type
sizes_ri : post_scf_bandstructure_types::post_scf_bandstructure_type
sk_file_list : cp_control_types::dftb_control_type
sk_file_path : cp_control_types::dftb_control_type
sk_pair_list : cp_control_types::dftb_control_type
skip_diis : qs_scf_types::qs_scf_env_type
skip_dr_chi : post_scf_bandstructure_types::post_scf_bandstructure_type
skip_dr_r12_s_goccx3c_chi : post_scf_bandstructure_types::post_scf_bandstructure_type
skip_dr_r12_s_gvirx3c_chi : post_scf_bandstructure_types::post_scf_bandstructure_type
skip_dr_r1_r_mxm_sigma : post_scf_bandstructure_types::post_scf_bandstructure_type
skip_dr_r1_s2_gx3c_sigma : post_scf_bandstructure_types::post_scf_bandstructure_type
skip_dr_r_r2_mxm_chi : post_scf_bandstructure_types::post_scf_bandstructure_type
skip_dr_sigma : post_scf_bandstructure_types::post_scf_bandstructure_type
skip_ec : ec_env_types::energy_correction_type
skip_load_balance_distributed : cp_control_types::qs_control_type
skip_mixing : qs_scf_types::qs_scf_env_type
skip_sigma_occ : post_scf_bandstructure_types::post_scf_bandstructure_type
skip_sigma_vir : post_scf_bandstructure_types::post_scf_bandstructure_type
skip_task : rocm_backend::task_info
skself : qs_dftb_types::qs_dftb_atom_type
sl_lmax : external_potential_types::sgp_potential_type
slab_size : pw_poisson_types::greens_fn_type
slambda : qs_tddfpt2_types::tddfpt_work_matrices
slm : qs_harmonics_atom::harmonics_atom_type
slm_int : qs_harmonics_atom::harmonics_atom_type
slow_growth : metadynamics_types::hills_env_type
small_cell_full_kp_or_large_cell_gamma : post_scf_bandstructure_types::post_scf_bandstructure_type
smalls : pint_types::piglet_therm_type
smat : kpoint_types::kpoint_env_type, qs_density_mixing_types::mixing_storage_type, qs_dftb_types::qs_dftb_pairpot_type, qs_diis_types::qs_diis_buffer_type_kp
smeagol_control : cp_control_types::dft_control_type
smeagol_enabled : smeagol_control_types::smeagol_control_type
smear : almo_scf_types::almo_scf_env_type, cp_control_types::dft_control_type, scf_control_types::scf_control_type
smear_e_temp : almo_scf_types::almo_scf_env_type
smeared_occup : cp_control_types::tddfpt2_control_type
smem_alpha_offset : rocm_backend::kernel_params, rocm_backend::smem_parameters
smem_cab_offset : rocm_backend::kernel_params, rocm_backend::smem_parameters
smem_cxyz_offset() : rocm_backend::smem_parameters
smem_parameters() : rocm_backend::smem_parameters
smem_per_block() : rocm_backend::smem_parameters
smo_inv : qs_p_env_types::qs_p_env_type
smooth_width : fp_types::fp_type
smoothing : neb_types::neb_type
smoothing_width : dirichlet_bc_types::dirichlet_bc_type
sn : lri_environment_types::lri_int_type
sna : lri_environment_types::lri_int_type
snapshot_count : qs_wf_history_types::qs_wf_history_type
snb : lri_environment_types::lri_int_type
so_bo : xas_tdp_types::batch_info_type
so_proc_info : xas_tdp_types::batch_info_type
soa_list : lri_environment_types::lri_environment_type
soaabb : lri_environment_types::lri_int_rho_type
soc : external_potential_types::gth_potential_type
soc_evals : qs_tddfpt2_soc_types::soc_env_type, xas_tdp_types::donor_state_type
soc_osc : qs_tddfpt2_soc_types::soc_env_type
soc_osc_str : xas_tdp_types::donor_state_type
soc_pp : qs_tddfpt2_soc_types::soc_atom_env_type
soc_quad_osc_str : xas_tdp_types::donor_state_type
sockfd : ipi_environment_types::ipi_environment_type
soft_valid : qs_rho_types::qs_rho_type
soften_alpha : simpar_types::simpar_type
soften_delta : simpar_types::simpar_type
soften_nsteps : simpar_types::simpar_type
solute_atoms : helium_types::helium_solvent_type
solute_beads : helium_types::helium_solvent_type
solute_cell : helium_types::helium_solvent_type
solute_element : helium_types::helium_solvent_type
solute_interaction : helium_types::helium_solvent_type
solute_present : helium_types::helium_solvent_type
solvent_k : force_field_types::gromos_info_type
solvent_r0 : force_field_types::gromos_info_type
solver : preconditioner_types::preconditioner_type, pw_poisson_types::pw_poisson_parameter_type
solver_type : qs_block_davidson_types::davidson_type
soo : lri_environment_types::lri_int_type
soo_list : lri_environment_types::lri_environment_type
sooint : lri_integrals::int_type
sort : nnp_environment_types::nnp_type
sort_cm() : util::sort
sort_cv() : util::sort
sort_im() : util::sort
sort_inv : nnp_environment_types::nnp_type
sort_unique1() : util::sort_unique
sorted : submatrix_types::set_type
sorted_blocks_offset_dev : rocm_backend::context_info, rocm_backend::kernel_params
sorted_up_to_date : submatrix_types::set_type
sos_mp2_work_occ : rpa_grad::rpa_grad_type
sos_mp2_work_virt : rpa_grad::rpa_grad_type
source : mc_types::mc_simpar_type, message_passing::mp_comm_type, task_list_types::task_type
source_bo_save : mixed_cdft_types::mixed_cdft_type
source_list : mixed_cdft_types::mixed_cdft_type
source_list_bo : mixed_cdft_types::mixed_cdft_type
source_list_save : mixed_cdft_types::mixed_cdft_type
sp : semi_empirical_types::rotmat_type
sp_d : semi_empirical_types::rotmat_type
space_group_number : space_groups_types::spgr_type
sparse : eeq_input::eeq_solver_type
sparse_matrix : preconditioner_types::preconditioner_type
spatial_origin : qs_linres_types::vcd_env_type
spatial_origin_atom : qs_linres_types::vcd_env_type
spdim : qs_dftb_types::qs_dftb_pairpot_type
special_dimension : ps_wavelet_types::ps_wavelet_type, pw_poisson_types::greens_fn_type
special_metric : qs_density_mixing_types::mixing_storage_type
spectrum : xas_env_types::xas_environment_type
speculative_canceling : tmc_types::tmc_param_type
spgr : gopt_f_types::gopt_f_type
sphere_bounds : cube_utils::cube_info_type
sphere_bounds_count : cube_utils::cube_info_type
sphere_cache : grid_library_globals
spherical : mixed_cdft_types::mixed_cdft_settings_type, pw_grid_types::pw_grid_type
spherical_cutoff : qmmm_types_low::qmmm_env_qm_type
sphi : basis_set_types::gto_basis_set_type, grid_basis_set, hfx_types::hfx_basis_type, rocm_backend::context_info
sphi_dev : rocm_backend::context_info, rocm_backend::kernel_params
sphi_ext : hfx_types::hfx_basis_type
sphi_h : paw_proj_set_types::paw_proj_set_type
sphi_s : paw_proj_set_types::paw_proj_set_type
sphi_size : rocm_backend::context_info
sphia : rocm_backend::smem_task< T >
sphib : rocm_backend::smem_task< T >
spin_channel : xas_control::xas_control_type, xas_env_types::xas_environment_type
spin_degeneracy : post_scf_bandstructure_types::post_scf_bandstructure_type, rt_bse_types::rtbse_env_type
spin_embed_pot : qs_environment_types::qs_environment_type
spl_f : pair_potential_types::pair_potential_single_type
spl_pp : splines_types::spline_environment_type
spla_context : local_gemm_api::local_gemm_ctxt_type
spline_data : splines_types::spline_data_p_type
spline_order : neb_types::neb_type
split_desc : xc_derivative_types::xc_derivative_type
split_rowcol : dbt_tas_types::dbt_tas_split_info
split_size : dbt_tas_global::dbt_tas_dist_cyclic
spltab : splines_types::spline_environment_type
spring_energy : neb_types::neb_type
spxr : qs_dftb_types::qs_dftb_pairpot_type
sqrtmass : pint_types::piglet_therm_type
sr : mixed_cdft_types::mixed_cdft_settings_type
sr6 : qs_dispersion_types::qs_dispersion_type
sr_alpha : pw_poisson_types::greens_fn_type
sr_rc : pw_poisson_types::greens_fn_type
sr_screening : pw_poisson_types::greens_fn_type
srb : qs_dispersion_types::qs_dispersion_type, qs_energy_types::qs_energy_type
srb_params : qs_dispersion_types::qs_dispersion_type
src_blacs2mpi : cp_cfm_types::copy_cfm_info_type, cp_fm_types::copy_info_type
src_num_pe : cp_cfm_types::copy_cfm_info_type, cp_fm_types::copy_info_type
srcs_expand : dct::dct_type
srcs_shrink : dct::dct_type
srep : qs_dftb_types::qs_dftb_pairpot_type
ss : colvar_types::colvar_type, fft_tools::fft_scratch_type, free_energy_types::ui_var_type, metadynamics_types::metavar_type
ss0 : metadynamics_types::metavar_type
ss_history : metadynamics_types::hills_env_type
st : lri_environment_types::lri_force_type
stabilize_exp : post_scf_bandstructure_types::post_scf_bandstructure_type
stackdepth_accu : timings_base_type::routine_stat_type
staging_env : pint_types::pint_env_type
start : atom_types::atom_basis_type
start_section : cp_parser_types::cp_parser_type
start_time : qs_environment_types::qs_environment_type, qs_loc_types::qs_loc_env_type, tmc_tree_types::elem_array_type
starts : group_dist_types::group_dist_d0_type, group_dist_types::group_dist_d1_type, linesearch::linesearch_type
starts_array_mem : hfx_types::hfx_ri_type
starts_array_mem_block : hfx_types::hfx_ri_type
starts_array_ri_mem : hfx_types::hfx_ri_type
starts_array_ri_mem_block : hfx_types::hfx_ri_type
stat : lri_environment_types::lri_environment_type, tmc_tree_types::global_tree_type, tmc_tree_types::tree_type
state : atom_types::atom_type, exstates_types::excited_energy_type, exstates_types::wfn_history_type, powell::opt_state_type
state_2pnt : linesearch::linesearch_type
state_3pnt : linesearch::linesearch_type
state_adapt : linesearch::linesearch_type
state_gold : linesearch::linesearch_type
state_of_atom : xas_env_types::xas_environment_type
state_type : xas_control::xas_control_type, xas_tdp_types::donor_state_type
state_type_char : xas_tdp_types::xas_tdp_env_type
state_types : xas_tdp_types::xas_tdp_control_type, xas_tdp_types::xas_tdp_env_type
states : molecule_types::local_states_type
statetrueindex : qs_linres_types::current_env_type
static : cp_control_types::expot_control_type, dbt_types::dbt_contraction_storage
statistics : lri_environment_types::lri_environment_type
stats : rocm_backend::context_info
status : atom_types::atom_integrals, cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type, cp_parser_types::cp_parser_type
stda_control : cp_control_types::tddfpt2_control_type
stda_kernel : qs_kernel_types::kernel_env_type
steep_desc : embed_types::opt_embed_pot_type
step : embed_types::opt_embed_pot_type, pint_types::qtb_therm_type
step_len : embed_types::opt_embed_pot_type
step_length : tmc_analysis_types::pair_correl_type
step_size : dm_ls_scf_types::ls_scf_curvy_type, linesearch::linesearch_type, outer_scf_control_types::outer_scf_control_type
step_start_time : pao_types::pao_env_type
sto_exponents : semi_empirical_types::semi_empirical_type
sto_ng : cp_control_types::xtb_control_type
stogto_overlap : xas_env_types::xas_environment_type
storage : dgemm_params_, grid_sphere_cache_entry
storage_location : hfx_types::hfx_memory_type
store_3c : hfx_types::hfx_ri_type
store_batched : dbt_tas_types::dbt_tas_mm_storage
store_batched_repl : dbt_tas_types::dbt_tas_mm_storage
store_forces : hfx_types::hfx_type
store_frozen_density : qs_wf_history_types::qs_wf_history_type
store_integrals : lri_environment_types::lri_environment_type
store_ints : hfx_types::hfx_type
store_overlap : qs_wf_history_types::qs_wf_history_type
store_rho_ao : qs_wf_history_types::qs_wf_history_type
store_rho_ao_kp : qs_wf_history_types::qs_wf_history_type
store_rho_g : qs_wf_history_types::qs_wf_history_type
store_rho_r : qs_wf_history_types::qs_wf_history_type
store_wf : qs_wf_history_types::qs_wf_history_type
stream : parallel_rng_types::rng_stream_p_type
strength : cp_control_types::ddapc_restraint_type, cp_control_types::efield_type, cp_control_types::mulliken_restraint_type, cp_control_types::s2_restraint_type, fist_efield_types::fist_efield_type, fp_types::fp_type, mixed_environment_types::mixed_environment_type, qs_cdft_types::cdft_control_type
stress : pwdft_environment_types::pwdft_environment_type
strict : input_enumeration_types::enumeration_type
strict_split : dbt_tas_types::dbt_tas_split_info
stride : farming_types::farming_env_type, xas_control::xas_control_type
stride_contacts : cp2k_transport_parameters, transport_env_types::cp2k_transport_parameters
struct : cp_fm_struct::cp_fm_struct_p_type
sub_box_size : tmc_types::tmc_param_type
sub_buffer : cp_parser_buffer_types::buffer_type
sub_force_env : force_env_types::force_env_type
sub_logger : embed_types::embed_env_type, mixed_cdft_types::mixed_cdft_type, mixed_environment_types::mixed_environment_type
sub_para_env : embed_types::embed_env_type, mixed_environment_types::mixed_environment_type
sub_sources : optimize_basis_types::basis_optimization_type
sub_tree_nr : tmc_tree_types::tree_type
subblock_offset : rocm_backend::task_info
subbox_acc_count : tmc_move_types::tmc_move_type
subbox_center : tmc_tree_types::tree_type
subbox_count : tmc_move_types::tmc_move_type
subintervals : negf_integr_simpson::simpsonrule_type
submatrix_owners : submatrix_dissection::submatrix_dissection_type
submatrix_sign_method : dm_ls_scf_types::ls_scf_env_type
submatrix_sizes : submatrix_dissection::submatrix_dissection_type
subpatch_pattern : task_list_types::task_type
subs_vals : input_section_types::section_vals_type
subsections : input_section_types::section_type
subset : kg_environment_types::kg_environment_type, lri_optimize_ri_basis_types::lri_opt_type, optimize_basis_types::flex_basis_type
subset_of_mol : kg_environment_types::kg_environment_type
subspace_eigenvalues_ks_dbcsr() : qs_mo_methods::calculate_subspace_eigenvalues
subspace_eigenvalues_ks_fm() : qs_mo_methods::calculate_subspace_eigenvalues
subspace_env : qs_scf_types::qs_scf_env_type
subsys : cp_subsys_types::cp_subsys_p_type, eip_environment_types::eip_environment_type, embed_types::embed_env_type, fist_environment_types::fist_environment_type, glbopt_worker::glbopt_worker_type, ipi_environment_types::ipi_environment_type, mixed_environment_types::mixed_environment_type, nnp_environment_types::nnp_type, qs_ks_types::qs_ks_env_type
subsys_dens : mixed_environment_types::mixed_environment_type, qs_environment_types::qs_environment_type
subtype : message_passing::mp_type_descriptor_type
success : qcschema::qcschema_type
successes : mc_types::accattempt
suffix : cp_log_handling::cp_logger_type
sum() : message_passing::mp_comm_type
sum_box_scale : tmc_analysis_types::pair_correl_type
sum_ecost : timings_base_type::routine_report_type
sum_icost : timings_base_type::routine_report_type
sum_index : dbm_pack_block_t
sum_o_tau : rpa_im_time_force_types::im_time_force_type
sum_of_thermostats : thermostat_types::thermostat_info_type
sum_on_all_ref : cp_control_types::proj_mo_type
sum_on_all_td : cp_control_types::proj_mo_type
sum_partial() : message_passing::mp_comm_type
sum_precision : eri_mme_types::eri_mme_param
sum_scatter() : message_passing::mp_comm_type
sum_stackdepth : timings_base_type::routine_report_type
sum_total_calls : timings_base_type::routine_report_type
sum_yp_tau : rpa_im_time_force_types::im_time_force_type
sum_zeff_corr : qs_scf_types::qs_scf_env_type
super_cell : qs_environment_types::qs_environment_type
surf_dip_correct_switch : cp_control_types::dft_control_type
surf_dipole : qs_energy_types::qs_energy_type
surface_dipole_moment : qs_environment_types::qs_environment_type
surface_dipole_switch_off : qs_environment_types::qs_environment_type
surr : qs_dftb_types::qs_dftb_pairpot_type
svd_cutoff : cp2k_transport_parameters, transport_env_types::cp2k_transport_parameters
swap : mc_types::mc_moves_type
swap_i() : dbt_tas_util::swap
swap_i8() : dbt_tas_util::swap
swaped : tmc_tree_types::global_tree_type
swarm_message_add_1d_i4() : swarm_message::swarm_message_add
swarm_message_add_1d_i8() : swarm_message::swarm_message_add
swarm_message_add_1d_r4() : swarm_message::swarm_message_add
swarm_message_add_1d_r8() : swarm_message::swarm_message_add
swarm_message_add_i4() : swarm_message::swarm_message_add
swarm_message_add_i8() : swarm_message::swarm_message_add
swarm_message_add_r4() : swarm_message::swarm_message_add
swarm_message_add_r8() : swarm_message::swarm_message_add
swarm_message_add_str() : swarm_message::swarm_message_add
swarm_message_get_1d_i4() : swarm_message::swarm_message_get
swarm_message_get_1d_i8() : swarm_message::swarm_message_get
swarm_message_get_1d_r4() : swarm_message::swarm_message_get
swarm_message_get_1d_r8() : swarm_message::swarm_message_get
swarm_message_get_i4() : swarm_message::swarm_message_get
swarm_message_get_i8() : swarm_message::swarm_message_get
swarm_message_get_r4() : swarm_message::swarm_message_get
swarm_message_get_r8() : swarm_message::swarm_message_get
swarm_message_get_str() : swarm_message::swarm_message_get
swarm_section : swarm_master::swarm_master_type
switch_surf_dip : cp_control_types::dft_control_type
sx : xas_tdp_types::xas_tdp_control_type
sym : qs_tensors_types::neighbor_list_3c_type
symbol : atom_types::atom_ecppot_type, atom_types::atom_gthpot_type, atom_types::atom_sgppot_type, atom_upf::atom_upfpot_type, basis_set_types::sto_basis_set_type, xtb_types::xtb_atom_type
symequ_list : molsym::molsym_type
symfgrp : nnp_environment_types::nnp_acsf_ang_type, nnp_environment_types::nnp_acsf_rad_type
symlib : cryssym::csym_type, space_groups_types::spgr_type
symmetric : arnoldi_types::arnoldi_control_type, qs_neighbor_list_types::neighbor_list_set_type, smeagol_matrix_utils::siesta_distrib_csc_struct_type
symmetry : kpoint_types::kpoint_type
symmetry_id : cell_types::cell_type
sync() : message_passing::mp_comm_type
sync_v : replica_types::replica_env_type
synchornize() : rocm_backend::context_info
synchronize() : rocm_backend::context_info