Index
- $aims_input
- $basis
- $coord
- $ecp
- $end
- $ener
- $landauer
- $ldos
- $lsurc
- $natoms
- $nlayers
- $nsaos
- $read_omat
- $rsurc
- $s1i
- $scfmo
- $self_energy
- $testing
- $uhfmo_alpha
- $valence_electrons
- abort_opt
- abort_scf
- Adams_Moulton_integrator
- adaptive_hartree_radius_th
- adjust_scf
- adjust_scf_param
- aggregated_energy_tolerance
- allow_restart_xc_pre
- alpha2f_broadening_width
- alpha2f_grid
- anacon_type
- apply_boys
- atom
- atom_frac
- atomic_pert_response
- atomic_pert_serial
- atomic_solver
- atomic_solver_xc
- auxil_basis
- basis_threshold
- batch_distribution_method
- batch_size_limit
- bse_s_t
- calc_analytical_stress_symmetrized
- calc_dens_superpos
- calc_spectral_func
- calculate_all_eigenstates
- calculate_atom_bsse
- calculate_fock_matrix_version
- calculate_friction
- calculate_plasma_frequency
- calculate_superconductivity
- casida_reduce_matrix
- casida_reduce_occ
- casida_reduce_unocc
- cc4s_debug
- cc4s_screen_num
- cc4s_screen_thresh
- charge
- charge_mix_param
- check_cpu_consistency
- check_MD_stop
- check_stacksize
- clean_forces
- codata
- collect_eigenvectors
- communicate_pimd_wrapper
- communication_type
- compensate_multipole_errors
- compute_absorption
- compute_analytical_stress
- compute_dielectric
- compute_dipolematrix
- compute_dipolematrix_k_k
- compute_esp_charges
- compute_forces
- compute_kinetic
- compute_kubo_greenwood
- compute_momentummatrix
- compute_numerical_stress
- constrain_relaxation
- constraint_debug
- constraint_electrons
- constraint_it_lim
- constraint_mix
- constraint_precision
- constraint_region
- contour_def_gw
- contour_def_wac
- contour_eta
- contour_restart
- contour_spin_channel
- contour_zshot_offset
- control.update.in
- cosmo_epsilon
- cosmo_grid
- coulomb_threshold
- cpu_consistency_threshold
- cube_default_size_safeguard
- cumulant_eta
- cumulant_expansion
- cumulant_relative_output
- cut_coulomb_short_range
- d3
- dci_active_select_dn
- dci_active_select_up
- dci_active_space
- dci_dist
- dci_dynamic
- dci_eh_scr_ex
- dci_energy_start
- dci_exc_level
- dci_mix
- dci_opt
- dci_read_els
- dci_scissor
- dci_states
- dci_tol
- dci_type
- dci_write_els
- default_initial_moment
- default_max_l_prodbas
- default_max_n_prodbas
- default_prodbas_acc
- delta_numerical_stress
- delta_scf_occ_non_aufbau
- deltascf_basis
- deltascf_projector
- density_update_method
- DFPT dielectric
- DFPT phonon
- DFPT phonon_reduce_memory
- DFPT polarizability
- DFPT vibration
- DFPT vibration_reduce_memory
- dfpt_accuracy_n1
- dfpt_centralised
- dfpt_find_lumo_by_occupation
- dfpt_iter_limit
- dfpt_linear_mix_param
- dfpt_mixer
- dfpt_mixing
- dfpt_pulay_steps
- dfpt_sc_accuracy_dm
- dfpt_width
- dielectric_broadening
- distribute_leftover_charge
- distributed_hessian
- distributed_spline_storage
- dos_kgrid_factors
- dry_run
- electric_field_response
- electric_field_serial
- elpa_settings
- elsi_build_dm_method
- elsi_eigenexa_method
- elsi_elpa_gpu
- elsi_elpa_n_single
- elsi_elpa_solver
- elsi_magma_solver
- elsi_method
- elsi_ntpoly_filter
- elsi_ntpoly_method
- elsi_ntpoly_tol
- elsi_omm_flavor
- elsi_omm_n_elpa
- elsi_omm_tol
- elsi_output
- elsi_output_matrix
- elsi_pexsi_np_symbo
- elsi_restart
- elsi_restart_use_overlap
- elsi_sips_n_elpa
- elsi_sips_n_slice
- elsi_solver
- empty
- empty_states
- energy_tolerance
- environ_rcut
- esp_constraint
- evaluate_work_function
- Ewald_radius
- ewald_radius
- excited_mode
- excited_states
- explicit_xc
- external_force
- external_pressure
- exx_band_structure_version
- exx_lr_approximation
- fermi_acc
- final_forces_cleaned
- finite_nucleus
- finite_nucleus_
- fixed_spin_moment
- fo_deltaplus
- fo_dft
- fo_flavour
- fo_folders
- fo_orbitals
- fo_verbosity
- fock_matrix_blocking
- fock_matrix_instances_per_node
- fock_matrix_nodes_per_instance
- force_complex_eigenvectors
- force_constants
- force_correction
- force_lebedev
- force_MD_clean_rotations
- force_mpi_virtual_topo
- force_new_functional
- force_occupation_basis
- force_occupation_projector
- force_occupation_smearing
- force_potential
- force_single_restartfile
- force_smooth_cutoff
- freq_grid_type
- frequency_points
- friction_accuracy_eev
- friction_accuracy_etot
- friction_accuracy_potjump
- friction_accuracy_rho
- friction_apply_asr
- friction_broadening_width
- friction_coupling_matrix_mode
- friction_delta_normalisation
- friction_delta_type
- friction_discretization_length
- friction_double_delta
- friction_elsi_epc_write
- friction_elsi_restart_read
- friction_elsi_restart_write
- friction_iter_limit
- friction_max_energy
- friction_mode_tolerance
- friction_numeric_disp
- friction_output_eigenvalues
- friction_output_tensor_grid
- friction_output_vibrations
- friction_perturbation
- friction_print_tensors
- friction_temperature
- friction_window_size
- frozen_core
- frozen_core_postscf
- frozen_core_scf
- frozen_core_scf_core_correction
- frozen_core_scf_cutoff
- frozen_core_scf_valence_correction
- full_cmplx_sigma
- full_embedding
- fully_analytical_gw
- generalized_regular_k_grid
- gpu_density
- gpu_forces
- gpu_hamiltonian
- gpu_riv
- greenwood_method
- grid_partitioning_method
- grouping_factor
- gw_hedin_shift
- gw_zshot
- harmonic_length_scale
- hartree_convergence_parameter
- hartree_d_matrix_method
- hartree_fourier_part_th
- hartree_fp_function_splines
- hartree_partition_type
- hartree_radius_threshold
- hartree_worksize
- hessian_block
- hessian_block_lv
- hessian_block_lv_atom
- hessian_file
- hessian_to_restart_geometry
- hf_version
- hirshfeld_partition_centers_2025
- homogeneous_field
- hse_unit
- hybrid_xc_coeff
- hydro_cut
- include_spin_orbit
- ini_linear_mix_param
- ini_linear_mixing
- ini_linear_mixing_constraint
- ini_spin_mix_param
- init_atom_occs_version
- init_hess
- init_hess_lv_diag
- initial_charge
- initial_ev_solutions
- initial_moment
- ionic_solver_xc
- isc_calculate_surface_and_volume
- isc_cavity_restart
- isc_cavity_restart_read
- isc_cavity_restart_write
- isc_cavity_type
- isc_dt
- isc_dynamics_friction
- isc_g_k
- isc_gradient_threshold
- isc_kill_ratio
- isc_max_dyn_steps
- isc_record_cavity_creation
- isc_rep_k
- isc_rho_k
- isc_rho_rel_deviation_threshold
- isc_surface_curvature_correction
- isc_try_restore_convergence
- isc_update_nlist_interval
- isotope
- iterations_sc_cd
- k_grid
- k_grid_density
- k_offset
- k_points_external
- kerker_factor
- KH_post_correction
- KS_method
- l_hartree_far_distance
- lattice_vector
- lc_dielectric_constant
- legacy_monopole_extrapolation
- librpa_thres_chi0
- librpa_thres_nlex
- librpa_thres_sigc
- lmo_debug_matrix_output
- lmo_force_sign_conv
- lmo_in_scf
- lmo_max_iter
- lmo_objective_func
- lmo_pm_charge_metric
- lmo_restart_write
- lmo_unocc
- lmo_update_factor
- lmo_use
- load_balancing
- lopcg_adaptive_tolerance
- lopcg_auto_blocksize
- lopcg_block_size
- lopcg_preconditioner
- lopcg_start_tolerance
- lopcg_tolerance
- magnetic_moment
- magnetic_response
- many_body_dispersion
- many_body_dispersion_nl
- many_body_dispersion_pre2019
- max_atomic_move
- max_lopcg_iterations
- max_relaxation_steps
- max_zeroin
- maximum_frequency
- maximum_time
- mbpt_backend
- mc_int
- MD_clean_rotations
- MD_gle_A
- MD_gle_C
- MD_maxsteps
- MD_MB_init
- MD_restart
- MD_restart_binary
- MD_run
- MD_schedule
- MD_segment
- MD_thermostat_units
- MD_time_step
- min_batch_size
- min_trust_radius
- mixer
- mixer_constraint
- mixer_swap_boundary
- mixer_threshold
- mpe_degree_of_determination
- mpe_factorization_type
- mpe_lmax_ep
- mpe_lmax_rf
- mpe_n_boundary_conditions
- mpe_n_centers_ep
- mpe_nonelectrostatic_model
- mpe_sc_block_size
- mpe_solvent_permittivity
- mpe_solver
- mpe_timing_output_level
- mpe_tol_adjR2
- mpe_tol_adjR2_wait_scf
- mpe_tol_load_imbalance
- mpe_tol_overdistribution
- mpe_xml_logging
- mr_experimental
- mr_gauge_origin
- mu_determination_method
- multip_moments_rad_threshold
- multip_moments_threshold
- multip_radius_free_threshold
- multip_radius_threshold
- multiplicity
- multipole
- multipole_threshold
- n_anacon_par
- n_max_broyden
- n_max_pulay
- n_max_pulay_constraint
- n_poles
- nearfield_derivative
- nearfield_groundstate
- NEO_basis
- NEO_basis_alpha
- NEO_basis_beta
- NEO_basis_end
- NEO_basis_l_max
- NEO_basis_n
- NEO_basis_preset_type
- NEO_basis_rcut
- NEO_basis_type
- NEO_constrain_position
- NEO_density_fitting_type
- NEO_df_alpha
- NEO_df_beta
- NEO_df_l_max
- NEO_df_n
- NEO_epc_type
- NEO_ewald_l_max
- NEO_exchange_rcut
- NEO_initial_guess_type
- NEO_occ_proton_type
- NEO_proton_basis_wf_threshold_rcut
- NEO_proton_hartree_charge_threshold_rclassic
- NEO_proton_hartree_rclassic
- NEO_proton_hartree_rcut
- NEO_rho_cut
- NEO_rho_proton_type
- NEO_RI_exchange_type
- NEO_rt_ext_e_type
- NEO_rt_output_dipole
- NEO_rt_output_energy
- NEO_rt_output_n_step
- NEO_rt_output_proton_center
- NEO_rt_precor_tol
- NEO_rt_propagate_n_step
- NEO_rt_propagator_type
- NEO_rt_update_occ_electron
- NEO_rt_update_occ_proton
- NEO_scf_accuracy_dm
- NEO_scf_accuracy_eev
- NEO_scf_accuracy_err
- NEO_scf_accuracy_rho
- NEO_scf_diis_max_step
- neo_scf_diis_simple_mixing_G0
- neo_scf_diis_simple_mixing_G1
- NEO_scf_diis_type
- NEO_scf_proton_max_step
- NEO_type
- NEO_use_ewald
- neutral_excitation
- nlcorr_i_leb
- nlcorr_nrad
- nocc_sc_cd
- normalize_initial_density
- nuclear_spin
- numerical_stress_save_scf
- nvirt_sc_cd
- occupation_acc
- occupation_thr
- occupation_type
- onsite_accuracy_threshold
- orthonormalize_eigenvectors
- output
- acks2_parameters
- aitranss
- atom_proj_dos
- atom_proj_dos_tetrahedron
- band
- band_during_scf
- band_mulliken
- basis
- batch_statistics
- cc4s
- cube
- density
- dgrid
- dipole
- dos
- dos_tetrahedron
- eigenstate_info
- eigenvectors
- elpa_timings
- elsi_log
- esp
- grids
- gw_acpar_kgrid
- gw_nscf_exx_only_band
- gw_regular_kgrid
- h_s_matrices
- hamiltonian_matrix
- hessian
- hf_exchange_mat
- hirshfeld
- hirshfeld-I
- hirshfeld_always
- json_log
- k_eigenvalue
- k_eigenvalue_decompose
- k_point_list
- ks_coulomb_integral
- librpa
- matrices_2005
- matrices_elsi
- matrices_parallel
- memory_tracking
- moment_mat_soc
- mulliken
- mulliken_summary
- nuclear_potential_matrix
- onsite_integrands
- overlap_matrix
- ovlp_spectrum
- postscf_eigenvalues
- quadrupole
- rho_and_derivs_on_grid
- rho_multipole
- soc_eigenvalues
- soc_eigenvectors
- soc_subspace_in_band
- species_proj_dos
- species_proj_dos_tetrahedron
- v_eff
- v_hartree
- zero_multipoles
- output dielectric
- output eigenvec_ovlp
- output friction_eigenvectors
- output polarization
- output Z2_invariant
- output_boys_centers
- output_cube_nth_iteration
- output_in_original_unit_cell
- output_level
- output_librpa_process
- output_rho_on_atoms
- output_rs_matrices
- output_sxml
- override_atomic_ionic_xc
- override_cpu_checks
- override_error_charge_integration
- override_illconditioning
- override_initial_charge_check
- override_integration_accuracy
- override_kgrid_checks
- override_relativity
- override_warning_loose_kgrid
- overwrite_existing_cube_files
- packed_matrix_format
- packed_matrix_threshold
- partition_acc
- partition_centers_2025
- partition_type
- periodic_gw_discard_wc_gamma
- periodic_gw_force_finite_size_correction
- periodic_gw_head_correction
- periodic_gw_optimize
- periodic_gw_optimize_init
- periodic_gw_optimize_lvl_init
- periodic_gw_optimize_single_precision
- periodic_gw_optimize_use_gpu
- periodic_gw_output_dielectric_matrix
- periodic_gw_self_energy_restart
- periodic_gw_skip_completed_bands
- periodic_gw_use_average_inverse_dm_gamma
- plus_u_matrix_control
- plus_u_matrix_error
- plus_u_matrix_release
- plus_u_out_eigenvalues
- plus_u_petukhov_mixing
- plus_u_ramping_accuracy
- plus_u_use_hydros
- plus_u_use_mulliken
- points_in_batch
- pole_max
- pole_min
- pos_sys_origin
- pos_tip_origin
- post_adjust_qp_relativistic
- postprocess_anyway
- pre_adjust_qp_relativistic
- prec_mix_param
- precondition_max_l
- preconditioner
- pressure_unit
- print_rpa_spectrum
- print_self_energy
- print_transition_moments
- printout_dft_components
- prodbas_nb
- prodbas_threshold
- prune_basis_once
- pseudocore
- python_hook
- qmmm
- qpe_calc
- range_cdwac_cor
- range_cdwac_val
- read_write_qpe
- recompute_batches_in_relaxation
- reconstruct_proper_only
- rel_shift_from_tip
- relative_fp_charge_mix
- relativistic
- relax_geometry
- relax_unit_cell
- restart
- restart_periodic_gw
- restart_read_only
- restart_save_iterations
- restart_write_only
- ri_density_from_occs
- ri_density_restart
- ri_full_output
- RI_method
- ri_multipole_threshold
- ri_ovlp_no_write
- ri_ovlp_write_triu
- ri_skip_scf
- rlsy_symmetry
- rlsy_symmetry_refine_structure
- rpa_along_ac_path
- RT_td_field_spin_set
- RT_TDDFT_anderson_cond_type
- RT_TDDFT_anderson_order_iter
- RT_TDDFT_check_total_energy
- RT_TDDFT_crank_nicolson_order
- RT_TDDFT_crank_nicolson_solve_inv
- RT_TDDFT_ehrenfest
- RT_TDDFT_ehrenfest_full_nc_forces
- RT_TDDFT_ehrenfest_output_trajectory
- RT_TDDFT_ehrenfest_remove_com
- RT_TDDFT_ehrenfest_start_time
- RT_TDDFT_exponential_method
- RT_TDDFT_exponential_taylor_order
- RT_TDDFT_extrapolate_predictor
- RT_TDDFT_ham_extrapolation
- RT_TDDFT_imaginary_time
- RT_TDDFT_initial_velocity
- RT_TDDFT_input_units
- RT_TDDFT_output_current
- RT_TDDFT_output_dipole
- RT_TDDFT_output_dipole_xyz
- RT_TDDFT_output_energies
- RT_TDDFT_output_level
- RT_TDDFT_output_magnetic_moment
- RT_TDDFT_output_magnetic_moment_xyz
- RT_TDDFT_output_n_excited
- RT_TDDFT_output_priority_override
- RT_TDDFT_output_state_dipoles
- RT_TDDFT_output_transition_dipole
- RT_TDDFT_output_transition_dipole_xyz
- RT_TDDFT_precor_steps
- RT_TDDFT_propagation
- RT_TDDFT_propagator
- RT_TDDFT_propagator_predictor
- RT_TDDFT_propagator_solver
- RT_TDDFT_restart_read
- RT_TDDFT_restart_write
- RT_TDDFT_restart_write_period
- RT_TDDFT_td_field
- RT_TDDFT_td_field_gauge
- RT_TDDFT_use_precor_tol
- RT_TDDFT_write_cube
- RT_TDDFT_write_ext_field
- RT_TDDFT_write_file_prefix
- sbtgrid_lnk0
- sbtgrid_lnr0
- sbtgrid_lnrange
- sbtgrid_N
- sc_abandon_etot
- sc_accuracy_eev
- sc_accuracy_etot
- sc_accuracy_forces
- sc_accuracy_potjump
- sc_accuracy_rho
- sc_accuracy_stress
- sc_init_factor
- sc_init_iter
- sc_iter_limit
- sc_reiterate
- sc_self_energy
- scf_analysis_decision_point
- scf_analysis_start
- scf_max_allowed_steps_at_decision
- scf_max_decisions_allowed
- scgw_it_limit
- scgw_mix_param
- scgw_print_all_spectrum
- screening_threshold
- scs_mp2_parameters
- set_vacuum_level
- small_basis_param
- solvent
- solvent cosmo
- solvent mpb
- solvent_mpb
- solvent_mpb_dynamic__quantity_
- solvent_mpb_ions__parameter
- solvent_mpb_SPE__setting
- sort_product_basis
- species
- angular
- angular_acc
- angular_grids
- angular_min
- aux_gaussian
- basis_acc
- basis_dep_cutoff
- cite_reference
- confined
- core
- core_shell_occ
- core_states
- cut_atomic_basis
- cut_core
- cut_free_atom
- cut_pot
- cutoff_type
- division
- element
- fb_coefficient
- fb_radius
- fb_series_terms
- finite_nucleus
- for_aux
- gaussian
- hirshfeld_param
- hubbard_coefficient
- hydro
- include_min_basis
- innermost_max
- ion_occ
- ionic
- isotope
- l_hartree
- logarithmic
- mass
- max_l_prodbas
- max_n_prodbas
- min_nuc_rho_cutoff
- nuc_rho_step_size
- nucleus
- outer_grid
- plus_u
- plus_u_ramping
- pp_charge
- pp_local_component
- prodbas_acc
- pseudo
- pure_gauss
- radial_base
- radial_multiplier
- sog_coefficients
- sog_radii
- sog_series_terms
- species_default_type
- sto
- valence
- species_
- species_plus
- spectral_func_state
- spin
- spin_mix_param
- split_atoms
- squeeze_memory
- start_id
- state_limits_ewin
- state_lower_limit
- state_upper_limit
- store_EV_to_disk_in_relaxation
- stress_for_relaxation
- supercond_mu_star
- switch_external_pert
- sym_precision
- symmetry_frac
- symmetry_frac_change_threshold
- symmetry_lv
- symmetry_n_params
- symmetry_params
- symmetry_reduced_k_grid
- symmetry_reduced_k_grid_spg
- tasks_per_subjob
- tddft_c
- tddft_kernel
- tddft_x
- thermodynamic_integration
- time_points
- tip_molecule_distance
- total_energy_method
- transport
- trexio_export
- trust_radius
- try_zshot
- use_2d_corr
- use_alltoall
- use_angular_division
- use_decoupling
- use_density_matrix_hf
- use_dipole_correction
- use_gpu
- use_hartree_non_periodic_ewald
- use_hf_kspace
- use_local_index
- use_logsbt
- use_mpi_in_place
- use_ovlp_swap
- use_pimd_wrapper
- use_spg_full_Delta
- use_spg_mv_mm
- use_spin_texture
- use_spin_texture_scf
- use_symmetric_forces
- use_symmetry_analysis
- vdw_convergence_threshold
- vdw_correction
- vdw_correction_hirshfeld
- vdw_correction_hirshfeld_sc
- vdw_method
- vdw_pair_ignore
- vdw_ts
- vdwdf
- velocity
- verbatim_writeout
- vibrations
- walltime
- wave_threshold
- wf_extrapolation
- wf_func
- write_restart_geometry
- xc
- xc_pre
- xdm