Documentation for module input_constants

collects all constants needed in input so that they can be used without circular dependencies

source: input_constants.F
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Parameters:

INTEGER
:: almo_constraint_ao_overlap = 2
INTEGER
:: almo_constraint_block_diagonal = 0
INTEGER
:: almo_constraint_distance = 1
INTEGER
:: almo_deloc_none = 0
INTEGER
:: almo_deloc_scf = 100
INTEGER
:: almo_deloc_x = 10
INTEGER
:: almo_deloc_xalmo_1diag = 14
INTEGER
:: almo_deloc_xalmo_scf = 13
INTEGER
:: almo_deloc_xalmo_x = 11
INTEGER
:: almo_deloc_xk = 12
INTEGER
:: almo_deloc_x_then_scf = 110
INTEGER
:: almo_domain_layout_atomic = 10
INTEGER
:: almo_domain_layout_molecular = 100
INTEGER
:: almo_domain_layout_orbital = 1
INTEGER
:: almo_frz_both = 3
INTEGER
:: almo_frz_crystal = 2
INTEGER
:: almo_frz_isolated = 1
INTEGER
:: almo_frz_none = 0
INTEGER
:: almo_mat_distr_atomic = 1
INTEGER
:: almo_mat_distr_molecular = 2
INTEGER
:: almo_scf_diag = 2
INTEGER
:: almo_scf_dm_sign = 1
INTEGER
:: almo_scf_guess = 9
INTEGER
:: almo_scf_pcg = 3
REAL(dp)
:: alpha_imomm_default = 1.38_dp
INTEGER
:: atomic_guess = 1
INTEGER
:: atom_basis_run = 3
INTEGER
:: atom_energy_run = 2
INTEGER
:: atom_no_run = 1
INTEGER
:: atom_pseudo_run = 4
INTEGER
:: band_diis_opt = 1
INTEGER
:: band_md_opt = 0
INTEGER
:: barrier_conf = 2
INTEGER
:: becke_cutoff_element = 791
INTEGER
:: becke_cutoff_global = 790
INTEGER
:: broyden_type_1 = 1101
INTEGER
:: broyden_type_1_explicit = 1102
INTEGER
:: broyden_type_1_explicit_ls = 1106
INTEGER
:: broyden_type_1_ls = 1105
INTEGER
:: broyden_type_2 = 1103
INTEGER
:: broyden_type_2_explicit = 1104
INTEGER
:: broyden_type_2_explicit_ls = 1108
INTEGER
:: broyden_type_2_ls = 1107
INTEGER
:: broy_mix = 4
INTEGER
:: broy_mix_new = 5
INTEGER
:: bsse_run = 9
INTEGER
:: calc_always = 0
INTEGER
:: calc_once = 1
INTEGER
:: calc_once_done = 2
INTEGER
:: callgraph_all = 2
INTEGER
:: callgraph_master = 1
INTEGER
:: callgraph_none = 0
INTEGER
:: casci_canonical = 100
INTEGER
:: cdft2ot = 102
INTEGER
:: cell_opt_run = 14
INTEGER
:: cg_dai_yuan = 6
INTEGER
:: cg_fletcher = 4
INTEGER
:: cg_fletcher_reeves = 2
INTEGER
:: cg_hager_zhang = 7
INTEGER
:: cg_hestenes_stiefel = 3
INTEGER
:: cg_liu_storey = 5
INTEGER
:: cg_polak_ribiere = 1
INTEGER
:: cg_zero = 0
REAL(dp)
:: charge_scale_factor = 1.00_dp
INTEGER
:: cholesky_dbcsr = 4
INTEGER
:: cholesky_inverse = 3
INTEGER
:: cholesky_off = 0
INTEGER
:: cholesky_reduce = 1
INTEGER
:: cholesky_restore = 2
INTEGER
:: clustering_box = 1
INTEGER
:: clustering_h_on_heavier = 2
INTEGER
:: clustering_none = 0
INTEGER
:: clustering_small_on_larger = 3
INTEGER
:: constant_env = 1
INTEGER
:: contracted_gto = 3
INTEGER
:: core_guess = 4
INTEGER
:: current_gauge_atom = 3
INTEGER
:: current_gauge_r = 1
INTEGER
:: current_gauge_r_and_step_func = 2
INTEGER
:: current_orb_center_atom = 3
INTEGER
:: current_orb_center_box = 4
INTEGER
:: current_orb_center_common = 2
INTEGER
:: current_orb_center_wannier = 1
INTEGER
:: custom_env = 4
INTEGER
:: debug_run = 8
INTEGER
:: default_bfgs_method_id = 2
INTEGER
:: default_cell_direct_id = 2
INTEGER
:: default_cell_geo_opt_id = 0
INTEGER
:: default_cell_md_id = 1
INTEGER
:: default_cell_method_id = 3
INTEGER
:: default_cg_method_id = 3
INTEGER
:: default_dimer_method_id = 1
INTEGER
:: default_lbfgs_method_id = 1
INTEGER
:: default_minimization_method_id = 1
INTEGER
:: default_shellcore_method_id = 4
INTEGER
:: default_ts_method_id = 2
INTEGER
:: denominator_inertia = 3
INTEGER
:: denominator_natoms = 2
INTEGER
:: denominator_rperp2 = 4
INTEGER
:: denominator_unity = 1
INTEGER
:: diag_block_davidson = 4
INTEGER
:: diag_block_krylov = 3
INTEGER
:: diag_filter_matrix = 5
INTEGER
:: diag_ot = 2
INTEGER
:: diag_standard = 1
INTEGER
:: direct_p_mix = 1
INTEGER
:: dispersion_d3 = 200
INTEGER
:: dispersion_uff = 100
INTEGER
:: dmft_model = 102
INTEGER
:: do_add = 1
INTEGER
:: do_adiabatic_hybrid_mcy3 = 1
INTEGER
:: do_adiabatic_model_pade = 1
INTEGER
:: do_admm_aux_exch_func_bee = 4
INTEGER
:: do_admm_aux_exch_func_default = 0
INTEGER
:: do_admm_aux_exch_func_none = 2
INTEGER
:: do_admm_aux_exch_func_opt = 3
INTEGER
:: do_admm_aux_exch_func_pbex = 1
INTEGER
:: do_admm_basis_projection = 0
INTEGER
:: do_admm_blocked_projection = 2
INTEGER
:: do_admm_blocking_purify_full = 1
INTEGER
:: do_admm_charge_constrained_projection = 3
INTEGER
:: do_admm_exch_scaling_merlot = 1
INTEGER
:: do_admm_exch_scaling_none = 0
INTEGER
:: do_admm_purify_cauchy = 2
INTEGER
:: do_admm_purify_cauchy_subspace = 3
INTEGER
:: do_admm_purify_mcweeny = 6
INTEGER
:: do_admm_purify_mo_diag = 4
INTEGER
:: do_admm_purify_mo_no_diag = 5
INTEGER
:: do_admm_purify_none = 1
INTEGER
:: do_admm_purify_none_dm = 7
INTEGER
:: do_analytic = 1
INTEGER
:: do_arnoldi = 3
INTEGER
:: do_atom = 1
INTEGER
:: do_band = 13
INTEGER
:: do_band_cartesian = 0
INTEGER
:: do_band_collective = 1
INTEGER
:: do_bch = 4
INTEGER
:: do_bondparm_covalent = 0
INTEGER
:: do_bondparm_vdw = 1
INTEGER
:: do_b_neb = 0
INTEGER
:: do_cell_cp2k = 1
INTEGER
:: do_cell_xsc = 2
INTEGER
:: do_ci_neb = 2
INTEGER
:: do_cn = 2
INTEGER
:: do_conn_amb7 = 8
INTEGER
:: do_conn_g87 = 6
INTEGER
:: do_conn_g96 = 7
INTEGER
:: do_conn_generate = 3
INTEGER
:: do_conn_mol_set = 5
INTEGER
:: do_conn_off = 4
INTEGER
:: do_conn_psf = 1
INTEGER
:: do_conn_psf_u = 2
INTEGER
:: do_conn_user = 9
INTEGER
:: do_constr_atomic = 2
INTEGER
:: do_constr_molec = 3
INTEGER
:: do_constr_none = 1
INTEGER
:: do_coord_cif = 5
INTEGER
:: do_coord_cp2k = 7
INTEGER
:: do_coord_crd = 4
INTEGER
:: do_coord_g96 = 3
INTEGER
:: do_coord_off = 0
INTEGER
:: do_coord_pdb = 1
INTEGER
:: do_coord_xtl = 6
INTEGER
:: do_coord_xyz = 2
INTEGER
:: do_cp2k = 4
INTEGER
:: do_dbcsr = 2
INTEGER
:: do_ddapc_constraint = 774
INTEGER
:: do_ddapc_restraint = 773
INTEGER
:: do_diag_elpa = 3
INTEGER
:: do_diag_sl = 1
INTEGER
:: do_diag_sl2 = 2
INTEGER
:: do_diag_syevd = 1
INTEGER
:: do_diag_syevx = 2
INTEGER
:: do_dkh0_atom = 110
INTEGER
:: do_dkh1_atom = 111
INTEGER
:: do_dkh2_atom = 112
INTEGER
:: do_dkh3_atom = 113
INTEGER
:: do_dkh4_atom = 114
INTEGER
:: do_dkh5_atom = 115
INTEGER
:: do_d_neb = 3
INTEGER
:: do_eb = 5
INTEGER
:: do_eip = 5
INTEGER
:: do_em = 3
INTEGER
:: do_eri_gpw = 0
INTEGER
:: do_eri_mme = 1
INTEGER
:: do_eri_os = 2
INTEGER
:: do_etrs = 1
INTEGER
:: do_et_becke = 2
INTEGER
:: do_et_ddapc = 1
INTEGER
:: do_farming = 2
INTEGER
:: do_fe_ac = 2
INTEGER
:: do_fe_meta = 0
INTEGER
:: do_fe_ui = 1
INTEGER
:: do_fft_fftw3 = 3
INTEGER
:: do_fft_sg = 1
INTEGER
:: do_first_rotation_step = 0
INTEGER
:: do_fist = 2
INTEGER
:: do_fist_pol_cg = 3
INTEGER
:: do_fist_pol_none = 1
INTEGER
:: do_fist_pol_sc = 2
INTEGER
:: do_fm_mom_conserv_buffer = 2
INTEGER
:: do_fm_mom_conserv_core = 0
INTEGER
:: do_fm_mom_conserv_equal_a = 2
INTEGER
:: do_fm_mom_conserv_equal_f = 1
INTEGER
:: do_fm_mom_conserv_none = 0
INTEGER
:: do_fm_mom_conserv_qm = 1
INTEGER
:: do_full_density = 0
INTEGER
:: do_gapw_gcs = 1
INTEGER
:: do_gapw_gct = 2
INTEGER
:: do_gapw_log = 3
INTEGER
:: do_hfx_auto_shells = -1
INTEGER
:: do_hfx_potential_coulomb = 1
INTEGER
:: do_hfx_potential_gaussian = 5
INTEGER
:: do_hfx_potential_id = 7
INTEGER
:: do_hfx_potential_long = 3
INTEGER
:: do_hfx_potential_mix_cl = 4
INTEGER
:: do_hfx_potential_mix_cl_trunc = 9
INTEGER
:: do_hfx_potential_mix_lg = 6
INTEGER
:: do_hfx_potential_short = 2
INTEGER
:: do_hfx_potential_truncated = 8
INTEGER
:: do_it_neb = 1
INTEGER
:: do_loc_both = 2
INTEGER
:: do_loc_crazy = 2
INTEGER
:: do_loc_direct = 3
INTEGER
:: do_loc_homo = 0
INTEGER
:: do_loc_jacobi = 1
INTEGER
:: do_loc_l1_norm_sd = 4
INTEGER
:: do_loc_lumo = 1
INTEGER
:: do_loc_max = 1
INTEGER
:: do_loc_min = 0
INTEGER
:: do_loc_none = 0
INTEGER
:: do_lri_inv = 0
INTEGER
:: do_lri_inv_auto = 3
INTEGER
:: do_lri_opt_all = 0
INTEGER
:: do_lri_opt_coeff = 1
INTEGER
:: do_lri_opt_exps = 2
INTEGER
:: do_lri_pseudoinv_diag = 2
INTEGER
:: do_lri_pseudoinv_svd = 1
INTEGER
:: do_mat_random = 1
INTEGER
:: do_mat_read = 2
INTEGER
:: do_mc_gemc_npt = 2
INTEGER
:: do_mc_gemc_nvt = 1
INTEGER
:: do_mc_traditional = 0
INTEGER
:: do_mc_virial = 3
INTEGER
:: do_method_am1 = 8
INTEGER
:: do_method_dftb = 14
INTEGER
:: do_method_gapw = 1
INTEGER
:: do_method_gapw_xc = 2
INTEGER
:: do_method_gpw = 3
INTEGER
:: do_method_lrigpw = 4
INTEGER
:: do_method_mndo = 7
INTEGER
:: do_method_mndod = 11
INTEGER
:: do_method_ofgpw = 17
INTEGER
:: do_method_pchg = 15
INTEGER
:: do_method_pdg = 12
INTEGER
:: do_method_pm3 = 9
INTEGER
:: do_method_pm6 = 10
INTEGER
:: do_method_pnnl = 16
INTEGER
:: do_method_rm1 = 13
INTEGER
:: do_method_scptb = 18
INTEGER
:: do_method_undef = 0
INTEGER
:: do_mixed = 6
INTEGER
:: do_mp2_potential_tshpsc = 1009
INTEGER
:: do_multipole_section_off = 1
INTEGER
:: do_multipole_section_on = 0
INTEGER
:: do_nonrel_atom = 100
INTEGER
:: do_no_et = 0
INTEGER
:: do_numeric = 3
INTEGER
:: do_optimize_input = 5
INTEGER
:: do_opt_all = 0
INTEGER
:: do_opt_basis = 6
INTEGER
:: do_opt_coeff = 2
INTEGER
:: do_opt_exps = 3
INTEGER
:: do_opt_none = 1
INTEGER
:: do_pade = 2
INTEGER
:: do_par_atom = 0
INTEGER
:: do_par_grid = 1
INTEGER
:: do_pdgemm = 1
INTEGER
:: do_ppl_analytic = 0
INTEGER
:: do_ppl_grid = 1
INTEGER
:: do_pwgrid_ns_fullspace = 2
INTEGER
:: do_pwgrid_ns_halfspace = 3
INTEGER
:: do_pwgrid_spherical = 1
INTEGER
:: do_qmmm = 3
INTEGER
:: do_qmmmx = 4
INTEGER
:: do_qmmm_center_every_step = 0
INTEGER
:: do_qmmm_center_grid = 1
INTEGER
:: do_qmmm_center_max_minus_min = 0
INTEGER
:: do_qmmm_center_never = 2
INTEGER
:: do_qmmm_center_none = 0
INTEGER
:: do_qmmm_center_pbc_aware = 1
INTEGER
:: do_qmmm_center_setup_only = 1
INTEGER
:: do_qmmm_coulomb = 1
INTEGER
:: do_qmmm_gauss = 2
INTEGER
:: do_qmmm_image_calcmatrix = 0
INTEGER
:: do_qmmm_image_iter = 1
INTEGER
::
INTEGER
::
INTEGER
::
INTEGER
:: do_qmmm_none = 0
INTEGER
:: do_qmmm_pcharge = 4
INTEGER
:: do_qmmm_swave = 3
INTEGER
:: do_qmmm_wall_none = 0
INTEGER
:: do_qmmm_wall_quadratic = 2
INTEGER
:: do_qmmm_wall_reflective = 1
INTEGER
:: do_qs = 1
INTEGER
:: do_region_defined = 4
INTEGER
:: do_region_global = 0
INTEGER
:: do_region_massive = 2
INTEGER
:: do_region_molecule = 1
INTEGER
:: do_region_none = 3
INTEGER
:: do_remove = 2
INTEGER
:: do_rep_blocked = 1
INTEGER
:: do_rep_interleaved = 0
INTEGER
:: do_resp_minus_x_dir = 3
INTEGER
:: do_resp_minus_y_dir = 4
INTEGER
:: do_resp_minus_z_dir = 5
INTEGER
:: do_resp_x_dir = 0
INTEGER
:: do_resp_y_dir = 1
INTEGER
:: do_resp_z_dir = 2
INTEGER
:: do_rhf_atom = 3
INTEGER
:: do_rks_atom = 1
INTEGER
:: do_rohf_atom = 5
INTEGER
:: do_s2_constraint = 873
INTEGER
:: do_s2_restraint = 872
INTEGER
:: do_sczoramp_atom = 102
INTEGER
:: do_second_rotation_step = 1
INTEGER
:: do_semi_analytic = 2
INTEGER
:: do_se_is_kdso = 0
INTEGER
:: do_se_is_kdso_d = 1
INTEGER
:: do_se_is_slater = 2
INTEGER
:: do_se_lr_ewald = 1
INTEGER
:: do_se_lr_ewald_gks = 3
INTEGER
:: do_se_lr_ewald_r3 = 2
INTEGER
:: do_se_lr_none = 0
INTEGER
:: do_skip_11 = 0
INTEGER
:: do_skip_12 = 1
INTEGER
:: do_skip_13 = 2
INTEGER
:: do_skip_14 = 3
INTEGER
:: do_sm = 4
INTEGER
:: do_spin_density = 1
INTEGER
:: do_stress_analytical = 1
INTEGER
:: do_stress_diagonal_anal = 3
INTEGER
:: do_stress_diagonal_numer = 4
INTEGER
:: do_stress_none = 0
INTEGER
:: do_stress_numerical = 2
INTEGER
:: do_swarm = 9
INTEGER
:: do_tamc = 17
INTEGER
:: do_taylor = 1
INTEGER
:: do_test = 3
INTEGER
:: do_thermo_al = 104
INTEGER
:: do_thermo_communication = 1
INTEGER
:: do_thermo_csvr = 102
INTEGER
:: do_thermo_gle = 103
INTEGER
:: do_thermo_nose = 101
INTEGER
:: do_thermo_no_communication = 0
INTEGER
:: do_thermo_only_master = 2
INTEGER
:: do_thermo_same_as_part = 100
INTEGER
:: do_third_rotation_step = 2
INTEGER
:: do_tree_mc = 7
INTEGER
:: do_tree_mc_ana = 8
INTEGER
:: do_uhf_atom = 4
INTEGER
:: do_uks_atom = 2
INTEGER
:: do_wall_gaussian = 4
INTEGER
:: do_wall_m = 1
INTEGER
:: do_wall_none = 0
INTEGER
:: do_wall_p = 0
INTEGER
:: do_wall_quadratic = 2
INTEGER
:: do_wall_quartic = 3
INTEGER
:: do_wall_reflective = 1
INTEGER
:: do_zoramp_atom = 101
INTEGER
:: driver_run = 19
INTEGER
:: dump_atomic = 1
INTEGER
:: dump_dcd = 3
INTEGER
:: dump_dcd_aligned_cell = 5
INTEGER
:: dump_pdb = 4
INTEGER
:: dump_xmol = 2
INTEGER
:: ecp_pseudo = 3
INTEGER
:: ehrenfest = 16
INTEGER
:: electronic_spectra_run = 7
INTEGER
:: energy_force_run = 3
INTEGER
:: energy_loc_range = 3
INTEGER
:: energy_run = 2
INTEGER
:: eri_method_full_gpw = 1
INTEGER
:: eri_method_gpw_ht = 2
INTEGER
:: eri_operator_coulomb = 1
INTEGER
:: eri_operator_erf = 3
INTEGER
:: eri_operator_erfc = 4
INTEGER
:: eri_operator_gaussian = 5
INTEGER
:: eri_operator_yukawa = 2
INTEGER
:: estimator_none = 1
INTEGER
:: estimator_normalization = 6
INTEGER
:: estimator_parea = 2
INTEGER
:: estimator_pcycle = 4
INTEGER
:: estimator_weighted = 5
INTEGER
:: estimator_wnumber = 3
INTEGER
:: fftw_plan_estimate = 1
INTEGER
:: fftw_plan_exhaustive = 4
INTEGER
:: fftw_plan_measure = 2
INTEGER
:: fftw_plan_patient = 3
INTEGER
:: fmt_id_pdb = 2
INTEGER
:: fmt_id_xyz = 1
INTEGER
:: gaussian = 1
INTEGER
:: gaussian_env = 2
INTEGER
:: general_roks = 1
INTEGER
:: geometrical_gto = 2
INTEGER
:: geo_opt_run = 5
INTEGER
:: glbopt_do_mincrawl = 2
INTEGER
:: glbopt_do_minhop = 1
INTEGER
:: gth_pseudo = 1
INTEGER
:: helium_cell_shape_cube = 1
INTEGER
:: helium_cell_shape_none = 0
INTEGER
:: helium_cell_shape_octahedron = 2
INTEGER
:: helium_forces_average = 0
INTEGER
:: helium_forces_last = 1
INTEGER
:: helium_mdist_exponential = 5
INTEGER
:: helium_mdist_gaussian = 6
INTEGER
:: helium_mdist_linear = 3
INTEGER
:: helium_mdist_quadratic = 4
INTEGER
:: helium_mdist_singlev = 1
INTEGER
:: helium_mdist_uniform = 2
INTEGER
:: helium_sampling_ceperley = 0
INTEGER
:: helium_solute_intpot_mwater = 1
INTEGER
:: helium_solute_intpot_none = 0
INTEGER
:: hfx_do_eval_energy = 1
INTEGER
:: hfx_do_eval_forces = 2
INTEGER
:: hf_model = 100
INTEGER
:: high_spin_roks = 2
INTEGER
:: history_guess = 5
INTEGER
:: id_development_version = 0
INTEGER
:: id_release_version = 1
INTEGER
:: injmethod_beyn = 22
INTEGER
:: injmethod_evp = 21
INTEGER
:: injsign_negative = -1
INTEGER
:: injsign_positive = 1
INTEGER
:: integrate_exact = 2
INTEGER
:: integrate_numeric = 1
INTEGER
:: isokin_ensemble = 8
INTEGER
:: jacobian_fd1 = 1
INTEGER
:: jacobian_fd1_backward = 2
INTEGER
:: jacobian_fd1_central = 5
INTEGER
:: jacobian_fd2 = 3
INTEGER
:: jacobian_fd2_backward = 4
INTEGER
:: kerker_mix = 2
INTEGER
:: kg_cholesky = 3001
INTEGER
:: kg_color_dsatur = 0
INTEGER
:: kg_color_greedy = 1
INTEGER
:: kg_ec_diagonalization = 1001
INTEGER
:: kg_ec_functional_harris = 2001
INTEGER
:: kg_tnadd_atomic = 200
INTEGER
:: kg_tnadd_embed = 100
INTEGER
:: langevin_ensemble = 10
INTEGER
:: linear_response_run = 10
INTEGER
:: linsolver_banded = 15
INTEGER
:: linsolver_full = 14
INTEGER
:: linsolver_mumps = 13
INTEGER
:: linsolver_pardiso = 16
INTEGER
:: linsolver_splitsolve = 11
INTEGER
:: linsolver_superlu = 12
INTEGER
:: linsolver_umfpack = 17
INTEGER
:: lr_chemshift = 1
INTEGER
:: lr_current = 3
INTEGER
:: lr_gtensor = 2
INTEGER
:: lr_none = 0
INTEGER
:: ls_2pnt = 2
INTEGER
:: ls_3pnt = 3
INTEGER
:: ls_cluster_atomic = 111
INTEGER
:: ls_cluster_molecular = 112
INTEGER
:: ls_fit = 5
INTEGER
:: ls_gold = 4
INTEGER
:: ls_none = 1
INTEGER
:: ls_scf_line_search_3point = 3
INTEGER
:: ls_scf_line_search_3point_2d = 6
INTEGER
:: ls_scf_ns = 17
INTEGER
:: ls_scf_pexsi = 20
INTEGER
:: ls_scf_tc2 = 19
INTEGER
:: ls_scf_trs4 = 18
INTEGER
:: ls_s_inversion_hotelling = 3
INTEGER
:: ls_s_inversion_none = 6
INTEGER
:: ls_s_inversion_sign_sqrt = 5
INTEGER
:: ls_s_preconditioner_atomic = 13
INTEGER
:: ls_s_preconditioner_molecular = 17
INTEGER
:: ls_s_preconditioner_none = 7
INTEGER
:: mao_basis_ext = 2002
INTEGER
:: mao_basis_orb = 2000
INTEGER
:: mao_basis_prim = 2001
INTEGER
:: mao_projection = 102
INTEGER
:: matrixinv_full = 101
INTEGER
:: matrixinv_pardiso = 103
INTEGER
:: matrixinv_pexsi = 102
INTEGER
:: matrixinv_rgf = 104
INTEGER
:: matrix_init_cholesky = 1
INTEGER
:: matrix_init_diagonal = 2
INTEGER
:: md_init_default = 1
INTEGER
:: md_init_vib = 2
INTEGER
:: mix_cdft = 707
INTEGER
:: mix_coupled = 703
INTEGER
:: mix_generic = 705
INTEGER
:: mix_linear_combination = 701
INTEGER
:: mix_minimum = 702
INTEGER
:: mix_mymix = 706
INTEGER
:: mix_restrained = 704
INTEGER
:: model_block_count = 453
INTEGER
:: model_block_lmax = 455
INTEGER
:: model_block_surface = 454
INTEGER
:: molecular_guess = 10
INTEGER
:: mol_dyn_run = 4
INTEGER
:: momproj_norm = 0
INTEGER
:: momproj_sum = 1
INTEGER
:: mon_car_run = 6
INTEGER
:: mopac_guess = 7
INTEGER
:: mp2_method_direct = 4
INTEGER
:: mp2_method_gpw = 6
INTEGER
:: mp2_method_laplace = 2
INTEGER
:: mp2_method_none = 0
INTEGER
:: mp2_ri_optimize_basis = 10
INTEGER
:: ms_guess_atomic = 2
INTEGER
:: ms_guess_bfgs = 1
INTEGER
:: ms_guess_molden = 5
INTEGER
:: ms_guess_restart = 3
INTEGER
:: ms_guess_restart_vec = 4
INTEGER
:: multisec_mix = 6
INTEGER
:: none_run = 1
INTEGER
:: none_ts_method_id = 0
INTEGER
:: no_conf = 0
INTEGER
:: no_excitations = 0
INTEGER
:: no_guess = 6
INTEGER
:: no_mix = 0
INTEGER
:: no_pseudo = 0
INTEGER
:: npe_f_ensemble = 11
INTEGER
:: npe_i_ensemble = 12
INTEGER
:: nph_ensemble = 7
INTEGER
:: nph_uniaxial_damped_ensemble = 6
INTEGER
:: nph_uniaxial_ensemble = 5
INTEGER
:: npt_f_ensemble = 4
INTEGER
:: npt_i_ensemble = 3
INTEGER
:: numerical = 5
INTEGER
:: nve_ensemble = 1
INTEGER
:: nvt_adiabatic_ensemble = 13
INTEGER
:: nvt_ensemble = 2
INTEGER
:: oe_gllb = 2
INTEGER
:: oe_lb = 1
INTEGER
:: oe_none = 0
INTEGER
:: oe_saop = 3
INTEGER
:: oe_sic = 4
INTEGER
:: optimizer_diis = 1
INTEGER
:: optimizer_pcg = 2
INTEGER
:: opt_force_matching = 1
INTEGER
:: op_loc_berry = 0
INTEGER
:: op_loc_boys = 1
INTEGER
:: op_loc_l1_norm = 3
INTEGER
:: op_loc_pipek = 2
INTEGER
:: orb_dx2 = 7
INTEGER
:: orb_dxy = 4
INTEGER
:: orb_dy2 = 8
INTEGER
:: orb_dyz = 5
INTEGER
:: orb_dz2 = 9
INTEGER
:: orb_dzx = 6
INTEGER
:: orb_px = 1
INTEGER
:: orb_py = 2
INTEGER
:: orb_pz = 3
INTEGER
:: orb_s = 0
INTEGER
:: ot2cdft = 101
INTEGER
:: ot_algo_irac = 2
INTEGER
:: ot_algo_taylor_or_diag = 1
INTEGER
:: ot_chol_irac = 1
INTEGER
:: ot_lwdn_irac = 3
INTEGER
:: ot_mini_broyden = 4
INTEGER
:: ot_mini_cg = 2
INTEGER
:: ot_mini_diis = 3
INTEGER
:: ot_mini_sd = 1
INTEGER
:: ot_poly_irac = 2
INTEGER
:: ot_precond_full_all = 5
INTEGER
:: ot_precond_full_kinetic = 2
INTEGER
:: ot_precond_full_single = 1
INTEGER
:: ot_precond_full_single_inverse = 6
INTEGER
:: ot_precond_none = 0
INTEGER
:: ot_precond_solver_default = 1
INTEGER
:: ot_precond_solver_direct = 3
INTEGER
:: ot_precond_solver_inv_chol = 2
INTEGER
:: ot_precond_solver_update = 4
INTEGER
:: ot_precond_s_inverse = 3
INTEGER
:: outer_scf_basis_center_opt = 127
INTEGER
:: outer_scf_becke_constraint = 125
INTEGER
:: outer_scf_cdft_constraint = 128
INTEGER
:: outer_scf_ddapc_constraint = 123
INTEGER
:: outer_scf_hirshfeld_constraint = 129
INTEGER
:: outer_scf_none = 126
INTEGER
:: outer_scf_optimizer_bisect = 1004
INTEGER
:: outer_scf_optimizer_broyden = 1005
INTEGER
:: outer_scf_optimizer_diis = 1002
INTEGER
:: outer_scf_optimizer_newton = 1006
INTEGER
:: outer_scf_optimizer_newton_ls = 1008
INTEGER
:: outer_scf_optimizer_none = 1003
INTEGER
:: outer_scf_optimizer_sd = 1001
INTEGER
:: outer_scf_optimizer_secant = 1007
INTEGER
:: outer_scf_s2_constraint = 124
INTEGER
:: perm_cycle = 2
INTEGER
:: perm_plain = 1
INTEGER
:: pint_run = 11
INTEGER
:: plus_u_lowdin = 1
INTEGER
:: plus_u_mulliken = 2
INTEGER
:: plus_u_mulliken_charges = 3
INTEGER
:: poly_conf = 1
INTEGER
:: pot_neb_fe = 1
INTEGER
:: pot_neb_full = 0
INTEGER
:: pot_neb_me = 2
INTEGER
:: prec_default = -1
INTEGER
:: prec_ks_plus_s = 4
INTEGER
:: prec_zero = 0
INTEGER
:: propagator_pimd = 1
INTEGER
:: propagator_rpmd = 2
INTEGER
:: pulay_mix = 3
INTEGER
:: pw_interp = 1
INTEGER
:: radius_covalent = 10
INTEGER
:: radius_default = 14
REAL(dp)
:: radius_qmmm_default = 0.80_dp
INTEGER
:: radius_single = 12
INTEGER
:: radius_user = 11
INTEGER
:: radius_vdw = 13
INTEGER
:: ramp_env = 3
INTEGER
:: random_guess = 3
INTEGER
:: real_time_propagation = 15
INTEGER
:: reftraj_ensemble = 9
INTEGER
:: ref_charge_atomic = 100
INTEGER
:: ref_charge_mulliken = 200
INTEGER
:: rel_dkh = 1
INTEGER
:: rel_none = 0
INTEGER
:: rel_pot_erfc = 1
INTEGER
:: rel_pot_full = 0
INTEGER
:: rel_sczora_mp = 102
INTEGER
:: rel_trans_atom = 2
INTEGER
:: rel_trans_full = 0
INTEGER
:: rel_trans_molecule = 1
INTEGER
:: rel_zora = 2
INTEGER
:: rel_zora_full = 100
INTEGER
:: rel_zora_mp = 101
INTEGER
:: restart_guess = 2
INTEGER
:: rho_negf = 41
INTEGER
:: rho_qtbm = 42
INTEGER
:: ri_coulomb = 13
INTEGER
:: ri_mp2_laplace = 9
INTEGER
:: ri_mp2_method_gpw = 7
INTEGER
:: ri_overlap = 14
INTEGER
:: ri_rpa_g0w0_crossing_newton = 2
INTEGER
:: ri_rpa_g0w0_crossing_none = 0
INTEGER
:: ri_rpa_g0w0_crossing_z_shot = 1
INTEGER
:: ri_rpa_method_gpw = 8
INTEGER
:: rlaxisint_gausschebyshev = 31
INTEGER
:: rlaxisint_readfromfile = 33
INTEGER
:: rlaxisint_trapezoidal = 32
INTEGER
:: rmsd_all = 0
INTEGER
:: rmsd_list = 1
INTEGER
:: rmsd_weightlist = 2
INTEGER
:: rsdft_model = 101
INTEGER
:: sccs_andreussi = 0
INTEGER
:: sccs_derivative_cd3 = 1
INTEGER
:: sccs_derivative_cd5 = 2
INTEGER
:: sccs_derivative_cd7 = 3
INTEGER
:: sccs_derivative_fft = 0
INTEGER
:: sccs_fattebert_gygi = 1
INTEGER
:: shape_function_density = 2
INTEGER
:: shape_function_gaussian = 1
INTEGER
:: sic_ad = 3
INTEGER
:: sic_eo = 4
INTEGER
:: sic_list_all = 1
INTEGER
:: sic_list_unpaired = 2
INTEGER
:: sic_mauri_spz = 2
INTEGER
:: sic_mauri_us = 1
INTEGER
:: sic_none = 0
INTEGER
:: slater = 4
INTEGER
:: smear_energy_window = 1
INTEGER
:: smear_fermi_dirac = 2
INTEGER
:: smear_list = 3
INTEGER
:: sparse_guess = 8
INTEGER
:: spline3_nopbc_interp = 2
INTEGER
:: spline3_pbc_interp = 3
INTEGER
:: state_loc_all = 0
INTEGER
:: state_loc_list = 2
INTEGER
:: state_loc_none = 4
INTEGER
:: state_loc_range = 1
INTEGER
:: swarm_do_glbopt = 1
INTEGER
:: tddfpt_davidson = 1
INTEGER
:: tddfpt_excitations = 1
INTEGER
:: tddfpt_lanczos = 0
INTEGER
:: tddfpt_singlet = 0
INTEGER
:: tddfpt_triplet = 1
INTEGER
:: tensor_orthogonal = 1
INTEGER
:: tensor_up_down = 2
INTEGER
:: transformation_normal = 1
INTEGER
:: transformation_stage = 2
INTEGER
:: transport_localscf = 1
INTEGER
:: transport_negf = 3
INTEGER
:: transport_transmission = 2
INTEGER
:: tree_mc_run = 18
INTEGER
:: upf_pseudo = 2
INTEGER
:: use_aux_basis_set = 3
INTEGER
:: use_aux_fit_basis_set = 2
INTEGER
:: use_bazant_eip = 1
INTEGER
:: use_cambridge_vdw_radii = 0
INTEGER
:: use_coulomb = 1
INTEGER
:: use_diff = 2
INTEGER
:: use_lenosky_eip = 2
INTEGER
:: use_lri_basis_set = 5
INTEGER
:: use_mom_ref_coac = 1
INTEGER
:: use_mom_ref_com = 0
INTEGER
:: use_mom_ref_user = 2
INTEGER
:: use_mom_ref_zero = 3
INTEGER
:: use_no = 3
INTEGER
:: use_orb_basis_set = 1
INTEGER
:: use_restart_wfn = 2
INTEGER
:: use_ri_aux_basis_set = 4
INTEGER
:: use_rt_restart = 3
INTEGER
:: use_scf_wfn = 1
INTEGER
:: use_uff_vdw_radii = 1
INTEGER
:: vdw_nl_drsll = 1
INTEGER
:: vdw_nl_lmkll = 2
INTEGER
:: vdw_nl_rvv10 = 3
INTEGER
:: vdw_pairpot_dftd2 = 1
INTEGER
:: vdw_pairpot_dftd3 = 2
INTEGER
:: vdw_pairpot_dftd3bj = 3
INTEGER
:: vib_anal = 12
INTEGER
:: virt_full = 1
INTEGER
:: virt_minimal = 2
INTEGER
:: virt_number = 4
INTEGER
:: virt_occ_size = 3
INTEGER
:: wannier_projection = 101
INTEGER
:: weight_type_mass = 1
INTEGER
:: weight_type_unit = 0
INTEGER
:: wfc_mm_style_gemm = 11
INTEGER
:: wfc_mm_style_syrk = 12
INTEGER
:: wfi_aspc_nr = 9
INTEGER
:: wfi_frozen_method_nr = 8
INTEGER
:: wfi_linear_ps_method_nr = 5
INTEGER
:: wfi_linear_p_method_nr = 4
INTEGER
:: wfi_linear_wf_method_nr = 3
INTEGER
:: wfi_ps_method_nr = 7
INTEGER
:: wfi_use_guess_method_nr = 0
INTEGER
:: wfi_use_prev_p_method_nr = 1
INTEGER
:: wfi_use_prev_rho_r_method_nr = 2
INTEGER
:: wfi_use_prev_wf_method_nr = 6
INTEGER
:: xalmo_case_block_diag = 0
INTEGER
:: xalmo_case_fully_deloc = 1
INTEGER
:: xalmo_case_normal = -1
INTEGER
:: xas_1s_type = 1
INTEGER
:: xas_2p_type = 3
INTEGER
:: xas_2s_type = 2
INTEGER
:: xas_3d_type = 6
INTEGER
:: xas_3p_type = 5
INTEGER
:: xas_3s_type = 4
INTEGER
:: xas_4d_type = 9
INTEGER
:: xas_4f_type = 10
INTEGER
:: xas_4p_type = 8
INTEGER
:: xas_4s_type = 7
INTEGER
:: xas_dip_len = 1
INTEGER
:: xas_dip_vel = 2
INTEGER
:: xas_dscf = 6
INTEGER
:: xas_none = 0
INTEGER
:: xas_scf_default = 0
INTEGER
:: xas_scf_general = 1
INTEGER
:: xas_tp_fh = 2
INTEGER
:: xas_tp_flex = 7
INTEGER
:: xas_tp_hh = 1
INTEGER
:: xas_tp_xfh = 5
INTEGER
:: xas_tp_xhh = 4
INTEGER
:: xc_funct_b3lyp = 10
INTEGER
:: xc_funct_beefvdw = 12
INTEGER
:: xc_funct_blyp = 1
INTEGER
:: xc_funct_bp = 7
INTEGER
:: xc_funct_hcth120 = 5
INTEGER
:: xc_funct_no_shortcut = 0
INTEGER
:: xc_funct_olyp = 6
INTEGER
:: xc_funct_pade = 2
INTEGER
:: xc_funct_pbe = 3
INTEGER
:: xc_funct_pbe0 = 11
INTEGER
:: xc_funct_tpss = 4
INTEGER
:: xc_funct_xwpbe = 9
INTEGER
:: xc_none = 8
INTEGER
:: xc_pot_energy_none = 0
INTEGER
:: xc_pot_energy_sum_eigenvalues = 2
INTEGER
:: xc_pot_energy_xc_functional = 1
INTEGER
:: xc_pot_none = 1000
INTEGER
:: xc_pot_saop = 1001
INTEGER
:: xc_vdw_fun_none = 100
INTEGER
:: xc_vdw_fun_nonloc = 102
INTEGER
:: xc_vdw_fun_pairpot = 101
INTEGER
:: xes_tp_val = 3