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Here is a list of all module members with links to the module documentation for each member:
- s -
s10_a1 :
qmmm_gaussian_data
s10_a10 :
qmmm_gaussian_data
s10_a2 :
qmmm_gaussian_data
s10_a3 :
qmmm_gaussian_data
s10_a4 :
qmmm_gaussian_data
s10_a5 :
qmmm_gaussian_data
s10_a6 :
qmmm_gaussian_data
s10_a7 :
qmmm_gaussian_data
s10_a8 :
qmmm_gaussian_data
s10_a9 :
qmmm_gaussian_data
s10_b1 :
qmmm_gaussian_data
s10_b10 :
qmmm_gaussian_data
s10_b2 :
qmmm_gaussian_data
s10_b3 :
qmmm_gaussian_data
s10_b4 :
qmmm_gaussian_data
s10_b5 :
qmmm_gaussian_data
s10_b6 :
qmmm_gaussian_data
s10_b7 :
qmmm_gaussian_data
s10_b8 :
qmmm_gaussian_data
s10_b9 :
qmmm_gaussian_data
s10_rc :
qmmm_gaussian_data
s11_a1 :
qmmm_gaussian_data
s11_a10 :
qmmm_gaussian_data
s11_a11 :
qmmm_gaussian_data
s11_a2 :
qmmm_gaussian_data
s11_a3 :
qmmm_gaussian_data
s11_a4 :
qmmm_gaussian_data
s11_a5 :
qmmm_gaussian_data
s11_a6 :
qmmm_gaussian_data
s11_a7 :
qmmm_gaussian_data
s11_a8 :
qmmm_gaussian_data
s11_a9 :
qmmm_gaussian_data
s11_b1 :
qmmm_gaussian_data
s11_b10 :
qmmm_gaussian_data
s11_b11 :
qmmm_gaussian_data
s11_b2 :
qmmm_gaussian_data
s11_b3 :
qmmm_gaussian_data
s11_b4 :
qmmm_gaussian_data
s11_b5 :
qmmm_gaussian_data
s11_b6 :
qmmm_gaussian_data
s11_b7 :
qmmm_gaussian_data
s11_b8 :
qmmm_gaussian_data
s11_b9 :
qmmm_gaussian_data
s11_rc :
qmmm_gaussian_data
s12_a1 :
qmmm_gaussian_data
s12_a10 :
qmmm_gaussian_data
s12_a11 :
qmmm_gaussian_data
s12_a12 :
qmmm_gaussian_data
s12_a2 :
qmmm_gaussian_data
s12_a3 :
qmmm_gaussian_data
s12_a4 :
qmmm_gaussian_data
s12_a5 :
qmmm_gaussian_data
s12_a6 :
qmmm_gaussian_data
s12_a7 :
qmmm_gaussian_data
s12_a8 :
qmmm_gaussian_data
s12_a9 :
qmmm_gaussian_data
s12_b1 :
qmmm_gaussian_data
s12_b10 :
qmmm_gaussian_data
s12_b11 :
qmmm_gaussian_data
s12_b12 :
qmmm_gaussian_data
s12_b2 :
qmmm_gaussian_data
s12_b3 :
qmmm_gaussian_data
s12_b4 :
qmmm_gaussian_data
s12_b5 :
qmmm_gaussian_data
s12_b6 :
qmmm_gaussian_data
s12_b7 :
qmmm_gaussian_data
s12_b8 :
qmmm_gaussian_data
s12_b9 :
qmmm_gaussian_data
s12_rc :
qmmm_gaussian_data
s13_a1 :
qmmm_gaussian_data
s13_a10 :
qmmm_gaussian_data
s13_a11 :
qmmm_gaussian_data
s13_a12 :
qmmm_gaussian_data
s13_a13 :
qmmm_gaussian_data
s13_a2 :
qmmm_gaussian_data
s13_a3 :
qmmm_gaussian_data
s13_a4 :
qmmm_gaussian_data
s13_a5 :
qmmm_gaussian_data
s13_a6 :
qmmm_gaussian_data
s13_a7 :
qmmm_gaussian_data
s13_a8 :
qmmm_gaussian_data
s13_a9 :
qmmm_gaussian_data
s13_b1 :
qmmm_gaussian_data
s13_b10 :
qmmm_gaussian_data
s13_b11 :
qmmm_gaussian_data
s13_b12 :
qmmm_gaussian_data
s13_b13 :
qmmm_gaussian_data
s13_b2 :
qmmm_gaussian_data
s13_b3 :
qmmm_gaussian_data
s13_b4 :
qmmm_gaussian_data
s13_b5 :
qmmm_gaussian_data
s13_b6 :
qmmm_gaussian_data
s13_b7 :
qmmm_gaussian_data
s13_b8 :
qmmm_gaussian_data
s13_b9 :
qmmm_gaussian_data
s13_rc :
qmmm_gaussian_data
s14_a1 :
qmmm_gaussian_data
s14_a10 :
qmmm_gaussian_data
s14_a11 :
qmmm_gaussian_data
s14_a12 :
qmmm_gaussian_data
s14_a13 :
qmmm_gaussian_data
s14_a14 :
qmmm_gaussian_data
s14_a2 :
qmmm_gaussian_data
s14_a3 :
qmmm_gaussian_data
s14_a4 :
qmmm_gaussian_data
s14_a5 :
qmmm_gaussian_data
s14_a6 :
qmmm_gaussian_data
s14_a7 :
qmmm_gaussian_data
s14_a8 :
qmmm_gaussian_data
s14_a9 :
qmmm_gaussian_data
s14_b1 :
qmmm_gaussian_data
s14_b10 :
qmmm_gaussian_data
s14_b11 :
qmmm_gaussian_data
s14_b12 :
qmmm_gaussian_data
s14_b13 :
qmmm_gaussian_data
s14_b14 :
qmmm_gaussian_data
s14_b2 :
qmmm_gaussian_data
s14_b3 :
qmmm_gaussian_data
s14_b4 :
qmmm_gaussian_data
s14_b5 :
qmmm_gaussian_data
s14_b6 :
qmmm_gaussian_data
s14_b7 :
qmmm_gaussian_data
s14_b8 :
qmmm_gaussian_data
s14_b9 :
qmmm_gaussian_data
s14_rc :
qmmm_gaussian_data
s15_a1 :
qmmm_gaussian_data
s15_a10 :
qmmm_gaussian_data
s15_a11 :
qmmm_gaussian_data
s15_a12 :
qmmm_gaussian_data
s15_a13 :
qmmm_gaussian_data
s15_a14 :
qmmm_gaussian_data
s15_a15 :
qmmm_gaussian_data
s15_a2 :
qmmm_gaussian_data
s15_a3 :
qmmm_gaussian_data
s15_a4 :
qmmm_gaussian_data
s15_a5 :
qmmm_gaussian_data
s15_a6 :
qmmm_gaussian_data
s15_a7 :
qmmm_gaussian_data
s15_a8 :
qmmm_gaussian_data
s15_a9 :
qmmm_gaussian_data
s15_b1 :
qmmm_gaussian_data
s15_b10 :
qmmm_gaussian_data
s15_b11 :
qmmm_gaussian_data
s15_b12 :
qmmm_gaussian_data
s15_b13 :
qmmm_gaussian_data
s15_b14 :
qmmm_gaussian_data
s15_b15 :
qmmm_gaussian_data
s15_b2 :
qmmm_gaussian_data
s15_b3 :
qmmm_gaussian_data
s15_b4 :
qmmm_gaussian_data
s15_b5 :
qmmm_gaussian_data
s15_b6 :
qmmm_gaussian_data
s15_b7 :
qmmm_gaussian_data
s15_b8 :
qmmm_gaussian_data
s15_b9 :
qmmm_gaussian_data
s15_rc :
qmmm_gaussian_data
s16_a1 :
qmmm_gaussian_data
s16_a10 :
qmmm_gaussian_data
s16_a11 :
qmmm_gaussian_data
s16_a12 :
qmmm_gaussian_data
s16_a13 :
qmmm_gaussian_data
s16_a14 :
qmmm_gaussian_data
s16_a15 :
qmmm_gaussian_data
s16_a16 :
qmmm_gaussian_data
s16_a2 :
qmmm_gaussian_data
s16_a3 :
qmmm_gaussian_data
s16_a4 :
qmmm_gaussian_data
s16_a5 :
qmmm_gaussian_data
s16_a6 :
qmmm_gaussian_data
s16_a7 :
qmmm_gaussian_data
s16_a8 :
qmmm_gaussian_data
s16_a9 :
qmmm_gaussian_data
s16_b1 :
qmmm_gaussian_data
s16_b10 :
qmmm_gaussian_data
s16_b11 :
qmmm_gaussian_data
s16_b12 :
qmmm_gaussian_data
s16_b13 :
qmmm_gaussian_data
s16_b14 :
qmmm_gaussian_data
s16_b15 :
qmmm_gaussian_data
s16_b16 :
qmmm_gaussian_data
s16_b2 :
qmmm_gaussian_data
s16_b3 :
qmmm_gaussian_data
s16_b4 :
qmmm_gaussian_data
s16_b5 :
qmmm_gaussian_data
s16_b6 :
qmmm_gaussian_data
s16_b7 :
qmmm_gaussian_data
s16_b8 :
qmmm_gaussian_data
s16_b9 :
qmmm_gaussian_data
s16_rc :
qmmm_gaussian_data
s17_a1 :
qmmm_gaussian_data
s17_a10 :
qmmm_gaussian_data
s17_a11 :
qmmm_gaussian_data
s17_a12 :
qmmm_gaussian_data
s17_a13 :
qmmm_gaussian_data
s17_a14 :
qmmm_gaussian_data
s17_a15 :
qmmm_gaussian_data
s17_a16 :
qmmm_gaussian_data
s17_a17 :
qmmm_gaussian_data
s17_a2 :
qmmm_gaussian_data
s17_a3 :
qmmm_gaussian_data
s17_a4 :
qmmm_gaussian_data
s17_a5 :
qmmm_gaussian_data
s17_a6 :
qmmm_gaussian_data
s17_a7 :
qmmm_gaussian_data
s17_a8 :
qmmm_gaussian_data
s17_a9 :
qmmm_gaussian_data
s17_b1 :
qmmm_gaussian_data
s17_b10 :
qmmm_gaussian_data
s17_b11 :
qmmm_gaussian_data
s17_b12 :
qmmm_gaussian_data
s17_b13 :
qmmm_gaussian_data
s17_b14 :
qmmm_gaussian_data
s17_b15 :
qmmm_gaussian_data
s17_b16 :
qmmm_gaussian_data
s17_b17 :
qmmm_gaussian_data
s17_b2 :
qmmm_gaussian_data
s17_b3 :
qmmm_gaussian_data
s17_b4 :
qmmm_gaussian_data
s17_b5 :
qmmm_gaussian_data
s17_b6 :
qmmm_gaussian_data
s17_b7 :
qmmm_gaussian_data
s17_b8 :
qmmm_gaussian_data
s17_b9 :
qmmm_gaussian_data
s17_rc :
qmmm_gaussian_data
s18_a1 :
qmmm_gaussian_data
s18_a10 :
qmmm_gaussian_data
s18_a11 :
qmmm_gaussian_data
s18_a12 :
qmmm_gaussian_data
s18_a13 :
qmmm_gaussian_data
s18_a14 :
qmmm_gaussian_data
s18_a15 :
qmmm_gaussian_data
s18_a16 :
qmmm_gaussian_data
s18_a17 :
qmmm_gaussian_data
s18_a18 :
qmmm_gaussian_data
s18_a2 :
qmmm_gaussian_data
s18_a3 :
qmmm_gaussian_data
s18_a4 :
qmmm_gaussian_data
s18_a5 :
qmmm_gaussian_data
s18_a6 :
qmmm_gaussian_data
s18_a7 :
qmmm_gaussian_data
s18_a8 :
qmmm_gaussian_data
s18_a9 :
qmmm_gaussian_data
s18_b1 :
qmmm_gaussian_data
s18_b10 :
qmmm_gaussian_data
s18_b11 :
qmmm_gaussian_data
s18_b12 :
qmmm_gaussian_data
s18_b13 :
qmmm_gaussian_data
s18_b14 :
qmmm_gaussian_data
s18_b15 :
qmmm_gaussian_data
s18_b16 :
qmmm_gaussian_data
s18_b17 :
qmmm_gaussian_data
s18_b18 :
qmmm_gaussian_data
s18_b2 :
qmmm_gaussian_data
s18_b3 :
qmmm_gaussian_data
s18_b4 :
qmmm_gaussian_data
s18_b5 :
qmmm_gaussian_data
s18_b6 :
qmmm_gaussian_data
s18_b7 :
qmmm_gaussian_data
s18_b8 :
qmmm_gaussian_data
s18_b9 :
qmmm_gaussian_data
s18_rc :
qmmm_gaussian_data
s2_a1 :
qmmm_gaussian_data
s2_a2 :
qmmm_gaussian_data
s2_b1 :
qmmm_gaussian_data
s2_b2 :
qmmm_gaussian_data
s2_rc :
qmmm_gaussian_data
s2_restraint() :
s_square_methods
s2s() :
string_table
s3_a1 :
qmmm_gaussian_data
s3_a2 :
qmmm_gaussian_data
s3_a3 :
qmmm_gaussian_data
s3_b1 :
qmmm_gaussian_data
s3_b2 :
qmmm_gaussian_data
s3_b3 :
qmmm_gaussian_data
s3_rc :
qmmm_gaussian_data
s4_a1 :
qmmm_gaussian_data
s4_a2 :
qmmm_gaussian_data
s4_a3 :
qmmm_gaussian_data
s4_a4 :
qmmm_gaussian_data
s4_b1 :
qmmm_gaussian_data
s4_b2 :
qmmm_gaussian_data
s4_b3 :
qmmm_gaussian_data
s4_b4 :
qmmm_gaussian_data
s4_rc :
qmmm_gaussian_data
s5_a1 :
qmmm_gaussian_data
s5_a2 :
qmmm_gaussian_data
s5_a3 :
qmmm_gaussian_data
s5_a4 :
qmmm_gaussian_data
s5_a5 :
qmmm_gaussian_data
s5_b1 :
qmmm_gaussian_data
s5_b2 :
qmmm_gaussian_data
s5_b3 :
qmmm_gaussian_data
s5_b4 :
qmmm_gaussian_data
s5_b5 :
qmmm_gaussian_data
s5_rc :
qmmm_gaussian_data
s6_a1 :
qmmm_gaussian_data
s6_a2 :
qmmm_gaussian_data
s6_a3 :
qmmm_gaussian_data
s6_a4 :
qmmm_gaussian_data
s6_a5 :
qmmm_gaussian_data
s6_a6 :
qmmm_gaussian_data
s6_b1 :
qmmm_gaussian_data
s6_b2 :
qmmm_gaussian_data
s6_b3 :
qmmm_gaussian_data
s6_b4 :
qmmm_gaussian_data
s6_b5 :
qmmm_gaussian_data
s6_b6 :
qmmm_gaussian_data
s6_rc :
qmmm_gaussian_data
s7_a1 :
qmmm_gaussian_data
s7_a2 :
qmmm_gaussian_data
s7_a3 :
qmmm_gaussian_data
s7_a4 :
qmmm_gaussian_data
s7_a5 :
qmmm_gaussian_data
s7_a6 :
qmmm_gaussian_data
s7_a7 :
qmmm_gaussian_data
s7_b1 :
qmmm_gaussian_data
s7_b2 :
qmmm_gaussian_data
s7_b3 :
qmmm_gaussian_data
s7_b4 :
qmmm_gaussian_data
s7_b5 :
qmmm_gaussian_data
s7_b6 :
qmmm_gaussian_data
s7_b7 :
qmmm_gaussian_data
s7_rc :
qmmm_gaussian_data
s8_a1 :
qmmm_gaussian_data
s8_a2 :
qmmm_gaussian_data
s8_a3 :
qmmm_gaussian_data
s8_a4 :
qmmm_gaussian_data
s8_a5 :
qmmm_gaussian_data
s8_a6 :
qmmm_gaussian_data
s8_a7 :
qmmm_gaussian_data
s8_a8 :
qmmm_gaussian_data
s8_b1 :
qmmm_gaussian_data
s8_b2 :
qmmm_gaussian_data
s8_b3 :
qmmm_gaussian_data
s8_b4 :
qmmm_gaussian_data
s8_b5 :
qmmm_gaussian_data
s8_b6 :
qmmm_gaussian_data
s8_b7 :
qmmm_gaussian_data
s8_b8 :
qmmm_gaussian_data
s8_rc :
qmmm_gaussian_data
s9_a1 :
qmmm_gaussian_data
s9_a2 :
qmmm_gaussian_data
s9_a3 :
qmmm_gaussian_data
s9_a4 :
qmmm_gaussian_data
s9_a5 :
qmmm_gaussian_data
s9_a6 :
qmmm_gaussian_data
s9_a7 :
qmmm_gaussian_data
s9_a8 :
qmmm_gaussian_data
s9_a9 :
qmmm_gaussian_data
s9_b1 :
qmmm_gaussian_data
s9_b2 :
qmmm_gaussian_data
s9_b3 :
qmmm_gaussian_data
s9_b4 :
qmmm_gaussian_data
s9_b5 :
qmmm_gaussian_data
s9_b6 :
qmmm_gaussian_data
s9_b7 :
qmmm_gaussian_data
s9_b8 :
qmmm_gaussian_data
s9_b9 :
qmmm_gaussian_data
s9_rc :
qmmm_gaussian_data
s_coulomb_ab() :
s_contract_shg
s_fft_dimensions() :
ps_wavelet_util
s_gauss_ab() :
s_contract_shg
s_matrices_create() :
rt_propagation_methods
s_overlap_ab() :
s_contract_shg
s_overlap_abb() :
s_contract_shg
s_poissonsolver() :
ps_wavelet_base
s_ra2m_ab() :
s_contract_shg
s_verf_ab() :
s_contract_shg
s_verfc_ab() :
s_contract_shg
s_vgauss_ab() :
s_contract_shg
sabatini2013 :
bibliography
sample_memory() :
md_energies
sancho_work_matrices_create() :
negf_green_methods
sancho_work_matrices_release() :
negf_green_methods
sander2015 :
bibliography
sap_sort() :
sap_kind_types
save_hirshfeld_charges() :
hirshfeld_methods
scale_and_add_fock_to_ks_matrix() :
hfx_communication
scale_dm() :
admm_methods
scaled_to_real() :
cell_types
scaling_function() :
ps_wavelet_scaling_function
scan_x :
input_constants
scan_xy :
input_constants
scan_xyz :
input_constants
scan_xz :
input_constants
scan_y :
input_constants
scan_yz :
input_constants
scan_z :
input_constants
sccs() :
qs_sccs
sccs_andreussi :
input_constants
sccs_derivative_cd3 :
input_constants
sccs_derivative_cd5 :
input_constants
sccs_derivative_cd7 :
input_constants
sccs_derivative_fft :
input_constants
sccs_fattebert_gygi :
input_constants
scdm_qrfact() :
qs_localization_methods
scf() :
qs_scf
scf_c_create() :
scf_control_types
scf_c_read_parameters() :
scf_control_types
scf_c_release() :
scf_control_types
scf_c_write_parameters() :
scf_control_types
scf_env_cleanup() :
qs_scf
scf_env_create() :
qs_scf_types
scf_env_density_mixing() :
qs_scf_methods
scf_env_did_change() :
qs_scf_types
scf_env_do_scf() :
qs_scf
scf_env_release() :
qs_scf_types
scf_post_calculation_gpw() :
qs_scf_post_gpw
scf_post_calculation_se() :
qs_scf_post_se
scf_post_calculation_tb() :
qs_scf_post_tb
scf_recursion() :
ps_wavelet_scaling_function
schambeck2024 :
bibliography
scheiber2018 :
bibliography
schenter2008 :
bibliography
schiffmann2015 :
bibliography
schonherr2014 :
bibliography
schran2020a :
bibliography
schran2020b :
bibliography
schreiber2008 :
bibliography
schuett2016 :
bibliography
schuett2018 :
bibliography
scramble_unpack() :
ps_wavelet_base
se_core_core_interaction() :
se_core_core
se_coulomb_ij_interaction() :
se_fock_matrix_integrals
se_cutoff_compatible() :
semi_empirical_utils
se_header() :
header
se_map_alm :
semi_empirical_int_arrays
se_orbital_pointer :
semi_empirical_int_arrays
se_param_set_default() :
semi_empirical_utils
se_taper_create() :
semi_empirical_types
se_taper_release() :
semi_empirical_types
search_and_remove_reference_in_list() :
tmc_tree_references
search_canceling_elements() :
tmc_tree_search
search_end_of_clean_g_tree() :
tmc_tree_search
search_end_of_clean_tree() :
tmc_tree_search
search_next_energy_calc() :
tmc_tree_search
search_next_gt_element_to_check() :
tmc_tree_search
search_pair_in_list() :
tmc_analysis_types
search_parent_element() :
tmc_tree_search
sebastiani2001 :
bibliography
seconds :
physcon
section_add_keyword() :
input_section_types
section_add_subsection() :
input_section_types
section_create() :
input_section_types
section_describe() :
input_section_types
section_get_ival() :
input_section_types
section_get_ivals() :
input_section_types
section_get_keyword() :
input_section_types
section_get_keyword_index() :
input_section_types
section_get_lval() :
input_section_types
section_get_rval() :
input_section_types
section_get_subsection() :
input_section_types
section_get_subsection_index() :
input_section_types
section_release() :
input_section_types
section_rng_val_set() :
input_restart_rng
section_typo_match() :
input_section_types
section_vals_add_values() :
input_section_types
section_vals_create() :
input_section_types
section_vals_duplicate() :
input_section_types
section_vals_get() :
input_section_types
section_vals_get_subs_vals() :
input_section_types
section_vals_get_subs_vals2() :
input_section_types
section_vals_get_subs_vals3() :
input_section_types
section_vals_list_get() :
input_section_types
section_vals_parse() :
input_parsing
section_vals_release() :
input_section_types
section_vals_remove_values() :
input_section_types
section_vals_retain() :
input_section_types
section_vals_set_subs_vals() :
input_section_types
section_vals_val_get() :
input_section_types
section_vals_val_set() :
input_section_types
section_vals_val_unset() :
input_section_types
section_vals_write() :
input_section_types
section_velocity_val_set() :
input_cp2k_restarts_util
seifert1996 :
bibliography
select_evals() :
arnoldi_data_methods
select_random_move_type() :
tmc_move_handle
select_row :
domain_submatrix_types
select_row_col :
domain_submatrix_types
self_consistency_check() :
qs_mixing_utils
semi_empirical_create() :
semi_empirical_types
semi_empirical_expns3_create() :
semi_empirical_expns3_types
semi_empirical_expns3_release() :
semi_empirical_expns3_types
semi_empirical_expns3_setup() :
semi_empirical_expns3_methods
semi_empirical_mpole_p_create() :
semi_empirical_mpole_types
semi_empirical_mpole_p_release() :
semi_empirical_mpole_types
semi_empirical_mpole_p_setup() :
semi_empirical_mpole_methods
semi_empirical_release() :
semi_empirical_types
semi_empirical_si_create() :
semi_empirical_store_int_types
semi_empirical_si_finalize() :
semi_empirical_store_int_types
semi_empirical_si_initialize() :
semi_empirical_store_int_types
semi_empirical_si_release() :
semi_empirical_store_int_types
send_msg :
tmc_messages
serialize_task() :
task_list_types
sertcan2024 :
bibliography
set2zero_jrho_atom_rad() :
qs_linres_types
set_1d_pointer() :
kpoint_transitional
set_2d_pointer() :
kpoint_transitional
set_admm_env() :
admm_types
set_arnoldi_initial_vector() :
arnoldi_data_methods
set_atom() :
atom_types
set_atomic_kind() :
atomic_kind_types
set_cell() :
f77_interface
set_cell_param() :
cell_methods
set_colvars_target() :
colvar_utils
set_control() :
arnoldi_types
set_current_env() :
qs_linres_types
set_data() :
arnoldi_types
set_default_all_potential() :
external_potential_types
set_dftb_atom_param() :
qs_dftb_utils
set_donor_state() :
xas_tdp_types
set_ecoul_1c() :
hartree_local_types
set_efield_matrices() :
qs_period_efield_types
set_elpa_kernel() :
cp_fm_elpa
set_elpa_print() :
cp_fm_elpa
set_elpa_qr() :
cp_fm_elpa
set_embed_env() :
embed_types
set_epr_env() :
qs_linres_types
set_et_coupling_type() :
et_coupling_types
set_external_comm() :
cp_external_control
set_gto_basis_set() :
basis_set_types
set_hartree_local() :
hartree_local_types
set_hirshfeld_info() :
hirshfeld_types
set_kind_basis_atomic() :
atom_set_basis
set_kpoint_info() :
kpoint_types
set_ks_env() :
qs_ks_types
set_list() :
pme_tools
set_loc_centers() :
qs_loc_utils
set_loc_wfn_lists() :
qs_loc_utils
set_local_rho() :
qs_local_rho_types
set_mc_env() :
mc_environment_types
set_mc_par() :
mc_types
set_md_env() :
md_environment_types
set_meta_env() :
metadynamics_types
set_mixed_env() :
mixed_environment_types
set_mm_potential_erf() :
qmmm_gaussian_input
set_mm_potential_swave() :
qmmm_gaussian_input
set_mo_set() :
qs_mo_types
set_molecule() :
molecule_types
set_molecule_kind() :
molecule_kind_types
set_molecule_set() :
molecule_types
set_o3c_container() :
qs_o3c_types
set_paw_proj_set() :
paw_proj_set_types
set_polar_env() :
qs_linres_types
set_pos() :
f77_interface
set_pseudo_state() :
qs_kind_types
set_qs_env() :
qs_environment_types
set_qs_kind() :
qs_kind_types
set_qs_loc_env() :
qs_loc_types
set_sto_basis_set() :
basis_set_types
set_thermostats() :
thermostat_types
set_util() :
xc_functionals_utilities
set_vecp() :
qs_linres_op
set_vecp_rev() :
qs_linres_op
set_vel() :
f77_interface
set_xas_env() :
xas_env_types
set_xas_tdp_env() :
xas_tdp_types
set_xtb_atom_param() :
xtb_types
setcn() :
qs_dispersion_cnum
seten() :
qs_dispersion_cnum
setr0ab() :
qs_dispersion_cnum
setrcov() :
qs_dispersion_cnum
setulb() :
cp_lbfgs
setup_1c_2el_int() :
semi_empirical_par_utils
setup_adiabatic_thermostat_info() :
thermostat_utils
setup_allegro_arrays() :
manybody_allegro
setup_arnoldi_env() :
arnoldi_data_methods
setup_colvar_counters() :
molecule_kind_types
setup_dct_pw_grids() :
dct
setup_ewald_spline() :
ewald_spline_util
setup_force_mixing_qmmm_sections() :
qmmmx_util
setup_gal21_arrays() :
manybody_gal21
setup_gal_arrays() :
manybody_gal
setup_gamma() :
qs_tddfpt2_stda_utils
setup_grid_axes() :
rs_methods
setup_hf_section() :
atom_types
setup_neighbor_list() :
qs_neighbor_lists
setup_nequip_arrays() :
manybody_nequip
setup_origin_mm_cell() :
qmmm_init
setup_qmmm_links() :
qmmm_init
setup_qmmm_vars_mm() :
qmmm_init
setup_qmmm_vars_qm() :
qmmm_init
setup_se_int_control_type() :
semi_empirical_types
setup_siepmann_arrays() :
manybody_siepmann
setup_tersoff_arrays() :
manybody_tersoff
setup_thermostat_info() :
thermostat_utils
setup_velocities() :
md_vel_utils
setup_xas_tdp_prob() :
xas_tdp_utils
setyawan2010 :
bibliography
sg_conf() :
ai_onecenter
sg_coulomb() :
ai_onecenter
sg_erf() :
ai_onecenter
sg_erfc() :
ai_onecenter
sg_exchange() :
ai_onecenter
sg_gpot() :
ai_onecenter
sg_kinetic() :
ai_onecenter
sg_kinnuc() :
ai_onecenter
sg_nuclear() :
ai_onecenter
sg_overlap() :
ai_onecenter
sg_proj_ol() :
ai_onecenter
sgf_symbol() :
orbital_symbols
sgp_construction() :
atom_sgp
sgp_pseudo :
input_constants
sh_sh :
pair_potential_types
shake_3x3_ext() :
constraint_3x3
shake_3x3_int() :
constraint_3x3
shake_4x6_ext() :
constraint_4x6
shake_4x6_int() :
constraint_4x6
shake_colv_ext() :
constraint_clv
shake_colv_int() :
constraint_clv
shake_control() :
constraint
shake_roll_3x3_ext() :
constraint_3x3
shake_roll_3x3_int() :
constraint_3x3
shake_roll_4x6_ext() :
constraint_4x6
shake_roll_4x6_int() :
constraint_4x6
shake_roll_colv_ext() :
constraint_clv
shake_roll_colv_int() :
constraint_clv
shake_roll_control() :
constraint
shake_update_colv_ext() :
constraint_clv
shake_update_colv_int() :
constraint_clv
shake_update_targets() :
constraint
shake_vsite_ext() :
constraint_vsite
shake_vsite_int() :
constraint_vsite
shao2003 :
bibliography
shape_function_density :
input_constants
shape_function_gaussian :
input_constants
shell_p_create() :
shell_potential_types
shell_p_release() :
shell_potential_types
shell_scale_comv() :
extended_system_dynamics
shg_integrals_perf_acc_test() :
shg_integrals_test
shift_wannier_into_cell() :
qs_dcdr_utils
shigeta2001 :
bibliography
shutdown_server() :
ipi_server
sic_ad :
input_constants
sic_eo :
input_constants
sic_explicit_orbitals() :
qs_ks_utils
sic_list_all :
input_constants
sic_list_unpaired :
input_constants
sic_mauri_spz :
input_constants
sic_mauri_us :
input_constants
sic_none :
input_constants
siepmann1995 :
bibliography
siepmann_energy() :
manybody_siepmann
siepmann_forces_v2() :
manybody_siepmann
siepmann_forces_v3() :
manybody_siepmann
siepmann_type :
pair_potential_types
siesta_struct_create() :
smeagol_matrix_utils
siesta_struct_release() :
smeagol_matrix_utils
sigma_none :
input_constants
sigma_pbe0_s1 :
input_constants
sigma_pbe0_s2 :
input_constants
sigma_pbe_s1 :
input_constants
sigma_pbe_s2 :
input_constants
silent_print_level :
cp_output_handling
simpsonrule_get_next_nodes() :
negf_integr_simpson
simpsonrule_init() :
negf_integr_simpson
simpsonrule_refine_integral() :
negf_integr_simpson
simpsonrule_release() :
negf_integr_simpson
sirius_func_vdwdf :
input_cp2k_pwdft
sirius_func_vdwdf2 :
input_cp2k_pwdft
sirius_func_vdwdfcx :
input_cp2k_pwdft
sirius_header() :
header
sirius_no_vdw :
input_cp2k_pwdft
sizes_of_arrays() :
dbt_array_list_methods
slater :
input_constants
slater_density() :
atom_utils
small_cell_full_kp :
input_constants
smeagol_bulklead_left :
input_constants
smeagol_bulklead_leftright :
input_constants
smeagol_bulklead_right :
input_constants
smeagol_control_create() :
smeagol_control_types
smeagol_control_release() :
smeagol_control_types
smeagol_gridmethod_adaptive :
input_constants
smeagol_gridmethod_traditional :
input_constants
smeagol_integraltype_gauss_chebyshev :
input_constants
smeagol_integraltype_gauss_legendre :
input_constants
smeagol_method_nr :
qs_scf_types
smeagol_runtype_bulktransport :
input_constants
smeagol_runtype_emtransport :
input_constants
smeagol_shift_v_hartree() :
smeagol_interface
smear_energy_window :
input_constants
smear_fermi_dirac :
input_constants
smear_list :
input_constants
smooth_cutoff() :
xc
soc() :
post_scf_bandstructure_utils
soc_atom_create() :
qs_tddfpt2_soc_types
soc_atom_release() :
qs_tddfpt2_soc_types
soc_contract_evect() :
qs_tddfpt2_soc_utils
soc_dipole_operator() :
qs_tddfpt2_soc_utils
soc_env_create() :
qs_tddfpt2_soc_types
soc_env_release() :
qs_tddfpt2_soc_types
soc_lda :
input_constants
soc_none :
input_constants
soc_pbe :
input_constants
solca2024 :
bibliography
solvation_ddapc_force() :
cp_ddapc_forces
solvation_ddapc_pot() :
cp_ddapc_methods
solve_preconditioner() :
preconditioner_solvers
solve_system() :
linear_systems
solve_xas_tdp_prob() :
xas_tdp_utils
solve_z_vector_eq() :
mp2_cphf
sort_excitations() :
bse_util
sort_gto_basis_set() :
basis_set_types
sos_mp2_postprocessing() :
mp2_laplace
soset :
orbital_pointers
souza2002 :
bibliography
sp :
fft_kinds
,
kinds
sp_size :
kinds
sparse_guess :
input_constants
spatially_dependent :
dielectric_types
spatially_rho_dependent :
dielectric_types
spd_inversion_dense_cholesky :
input_constants
spd_inversion_ls_hotelling :
input_constants
spd_inversion_ls_taylor :
input_constants
special_diag_method_nr :
qs_scf_types
spg_get_international() :
spglib_f08
spg_get_ir_reciprocal_mesh() :
spglib_f08
spg_get_major_version() :
spglib_f08
spg_get_micro_version() :
spglib_f08
spg_get_minor_version() :
spglib_f08
spg_get_multiplicity() :
spglib_f08
spg_get_pointgroup() :
spglib_f08
spg_get_schoenflies() :
spglib_f08
spg_get_symmetry() :
spglib_f08
spgr_apply_rotations_coord() :
space_groups
spgr_apply_rotations_force() :
space_groups
spgr_apply_rotations_stress() :
space_groups
spgr_create() :
space_groups
spgr_find_equivalent_atoms() :
space_groups
spgr_write_stress_tensor() :
space_groups
spherical_cutoff_factor() :
qmmm_util
spl3_1d_coeffs0 :
pw_spline_utils
spl3_1d_transf_border1 :
pw_spline_utils
spl3_1d_transf_coeffs :
pw_spline_utils
spl3_aint_coeff :
pw_spline_utils
spl3_nopbc() :
pw_spline_utils
spl3_nopbct() :
pw_spline_utils
spl3_pbc() :
pw_spline_utils
spl3_precond1_coeff :
pw_spline_utils
spla_threshold :
rpa_grad
spline2_coeffs :
pw_spline_utils
spline2_deriv_coeffs :
pw_spline_utils
spline3() :
splines
spline3_coeffs :
pw_spline_utils
spline3_deriv_coeffs :
pw_spline_utils
spline3_nopbc_interp :
cp_spline_utils
spline3_pbc_interp :
cp_spline_utils
spline3ders() :
splines
spline_data_create() :
splines_types
spline_data_p_copy() :
splines_types
spline_data_p_release() :
splines_types
spline_data_p_retain() :
splines_types
spline_data_release() :
splines_types
spline_data_retain() :
splines_types
spline_env_create() :
splines_types
spline_env_release() :
splines_types
spline_factor_copy() :
splines_types
spline_factor_create() :
splines_types
spline_factor_release() :
splines_types
spline_nonbond_control() :
pair_potential
spline_value() :
splines_methods
split_block_sizes() :
qs_tensors_types
split_pgrid_index() :
dbt_index
split_tensor_index() :
dbt_index
spme_evaluate() :
spme
spme_forces() :
spme
spme_potential() :
spme
spme_virial() :
spme
sqrt105 :
mathconstants
sqrt15 :
mathconstants
sqrt2 :
mathconstants
sqrt21 :
mathconstants
sqrt3 :
mathconstants
sqrt35 :
mathconstants
sqrt5 :
mathconstants
sqrt7 :
mathconstants
sqrthalf :
mathconstants
sr_shape_arc :
negf_integr_simpson
sr_shape_linear :
negf_integr_simpson
srb_potential() :
xtb_potentials
srules() :
basis_set_types
ss :
ai_overlap_debug
sss :
ai_overlap3_debug
ssss_nucint_num() :
semi_empirical_int_num
staging_calc_uf_h() :
pint_staging
staging_env_create() :
pint_staging
staging_f2uf() :
pint_staging
staging_init_masses() :
pint_staging
staging_release() :
pint_staging
staging_u2x() :
pint_staging
staging_x2u() :
pint_staging
standardize_desc() :
xc_derivative_desc
start_bse_calculation() :
bse_main
start_server() :
ipi_server
state_loc_all :
input_constants
state_loc_list :
input_constants
state_loc_mixed :
input_constants
state_loc_none :
input_constants
state_loc_range :
input_constants
status_accepted :
tmc_tree_types
status_accepted_result :
tmc_tree_types
status_calc_approx_ener :
tmc_tree_types
status_calculate_energy :
tmc_tree_types
status_calculate_md :
tmc_tree_types
status_calculate_nmc_steps :
tmc_tree_types
status_calculated :
tmc_tree_types
status_cancel_ener :
tmc_tree_types
status_cancel_nmc :
tmc_tree_types
status_canceled_ener :
tmc_tree_types
status_canceled_nmc :
tmc_tree_types
status_created :
tmc_tree_types
status_deleted :
tmc_tree_types
status_deleted_result :
tmc_tree_types
status_frozen :
tmc_tree_types
status_ok :
tmc_tree_types
status_proton_disorder :
tmc_tree_types
status_rejected :
tmc_tree_types
status_rejected_result :
tmc_tree_types
staub2019 :
bibliography
stda_calculate_kernel() :
qs_tddfpt2_stda_utils
stda_create_work_matrices() :
qs_tddfpt2_types
stda_force() :
qs_tddfpt2_fhxc_forces
stda_init_matrices() :
qs_tddfpt2_stda_utils
stda_init_param() :
qs_tddfpt2_stda_types
stda_kernel() :
qs_tddfpt2_fhxc
stein2022 :
bibliography
stein2024 :
bibliography
stengel2009 :
bibliography
step_control() :
optimize_embedding_potential
stewart1982 :
bibliography
stewart1989 :
bibliography
stewart2007 :
bibliography
sto_basis :
atom_types
sto_kinetic() :
ai_onecenter
sto_nuclear() :
ai_onecenter
sto_overlap() :
ai_onecenter
stop_whole_group() :
tmc_messages
store_2el_2c_diag() :
semi_empirical_int_utils
stoychev2016 :
bibliography
str2id() :
string_table
str_comp() :
string_utilities
string_table_allocate() :
string_table
string_table_deallocate() :
string_table
string_to_ascii() :
string_utilities
strip_control_codes() :
string_utilities
strlcpy_c2f() :
string_utilities
structure_factor_allocate() :
structure_factors
structure_factor_deallocate() :
structure_factors
structure_factor_evaluate() :
structure_factors
structure_factor_init() :
structure_factors
submatrix_get_relevant_sm_columns() :
submatrix_dissection
subspace_matrix_to_array() :
qs_active_space_utils
substitute_special_xml_tokens() :
string_utilities
subsys_spin() :
optimize_dmfet_potential
sum_of_arrays() :
dbt_array_list_methods
sum_qs_force() :
qs_force_types
sum_up_and_integrate() :
qs_ks_utils
sw_test() :
statistical_methods
swarm_do_glbopt :
input_constants
swarm_master_finalize() :
swarm_master
swarm_master_init() :
swarm_master
swarm_master_steer() :
swarm_master
swarm_message_equal() :
swarm_message
swarm_message_file_read() :
swarm_message
swarm_message_file_write() :
swarm_message
swarm_message_free() :
swarm_message
swarm_message_haskey() :
swarm_message
swarm_message_mpi_bcast() :
swarm_message
swarm_message_mpi_recv() :
swarm_message
swarm_message_mpi_send() :
swarm_message
swarm_mpi_finalize() :
swarm_mpi
swarm_mpi_init() :
swarm_mpi
swarm_mpi_recv_command() :
swarm_mpi
swarm_mpi_recv_report() :
swarm_mpi
swarm_mpi_send_command() :
swarm_mpi
swarm_mpi_send_report() :
swarm_mpi
swarm_worker_execute() :
swarm_worker
swarm_worker_finalize() :
swarm_worker
swarm_worker_init() :
swarm_worker
symmetric_ij :
qs_tensors_types
symmetric_ijk :
qs_tensors_types
symmetric_jk :
qs_tensors_types
symmetric_none :
qs_tensors_types
symmetrik_ik :
qs_tensors_types
symmetrize_matrix() :
mathlib
symmetrize_virial() :
virial_types
synchronize_multiple_walkers() :
metadynamics_utils
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