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Variables
input_constants Module Reference

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

Variables

integer, parameter, public id_development_version = 0
 
integer, parameter, public id_release_version = 1
 
integer, parameter, public do_atom = 1
 
integer, parameter, public do_farming = 2
 
integer, parameter, public do_test = 3
 
integer, parameter, public do_cp2k = 4
 
integer, parameter, public do_optimize_input = 5
 
integer, parameter, public do_opt_basis = 6
 
integer, parameter, public do_tree_mc = 7
 
integer, parameter, public do_tree_mc_ana = 8
 
integer, parameter, public do_swarm = 9
 
integer, parameter, public opt_force_matching = 1
 
integer, parameter, public do_full_density = 0
 
integer, parameter, public do_spin_density = 1
 
integer, parameter, public do_no_et = 0
 
integer, parameter, public do_et_ddapc = 1
 
integer, parameter, public do_qs = 1
 
integer, parameter, public do_fist = 2
 
integer, parameter, public do_qmmm = 3
 
integer, parameter, public do_qmmmx = 4
 
integer, parameter, public do_eip = 5
 
integer, parameter, public do_mixed = 6
 
integer, parameter, public do_embed = 7
 
integer, parameter, public do_sirius = 8
 
integer, parameter, public do_nnp = 9
 
integer, parameter, public do_ipi = 10
 
real(kind=dp), parameter, public radius_qmmm_default = 0.80_dp
 
real(kind=dp), parameter, public alpha_imomm_default = 1.38_dp
 
real(kind=dp), parameter, public charge_scale_factor = 1.00_dp
 
integer, parameter, public band_md_opt = 0
 
integer, parameter, public band_diis_opt = 1
 
integer, parameter, public do_band_cartesian = 0
 
integer, parameter, public do_band_collective = 1
 
integer, parameter, public weight_type_unit = 0
 
integer, parameter, public weight_type_mass = 1
 
integer, parameter, public do_diag_syevd = 1
 
integer, parameter, public do_diag_syevx = 2
 
integer, parameter, public do_mat_random = 1
 
integer, parameter, public do_mat_read = 2
 
integer, parameter, public do_constr_none = 1
 
integer, parameter, public do_constr_atomic = 2
 
integer, parameter, public do_constr_molec = 3
 
integer, parameter, public do_cell_cp2k = 1
 
integer, parameter, public do_cell_cif = 2
 
integer, parameter, public do_cell_xsc = 3
 
integer, parameter, public rmsd_all = 0
 
integer, parameter, public rmsd_list = 1
 
integer, parameter, public rmsd_weightlist = 2
 
integer, parameter, public do_rep_interleaved = 0
 
integer, parameter, public do_rep_blocked = 1
 
integer, parameter, public nve_ensemble = 1
 
integer, parameter, public nvt_ensemble = 2
 
integer, parameter, public npt_i_ensemble = 3
 
integer, parameter, public npt_f_ensemble = 4
 
integer, parameter, public nph_uniaxial_ensemble = 5
 
integer, parameter, public nph_uniaxial_damped_ensemble = 6
 
integer, parameter, public nph_ensemble = 7
 
integer, parameter, public isokin_ensemble = 8
 
integer, parameter, public reftraj_ensemble = 9
 
integer, parameter, public langevin_ensemble = 10
 
integer, parameter, public npe_f_ensemble = 11
 
integer, parameter, public npe_i_ensemble = 12
 
integer, parameter, public nvt_adiabatic_ensemble = 13
 
integer, parameter, public npt_ia_ensemble = 14
 
integer, parameter, public do_thermo_same_as_part = 100
 
integer, parameter, public do_thermo_nose = 101
 
integer, parameter, public do_thermo_csvr = 102
 
integer, parameter, public do_thermo_gle = 103
 
integer, parameter, public do_thermo_al = 104
 
integer, parameter, public md_init_default = 1
 
integer, parameter, public md_init_vib = 2
 
integer, parameter, public none_run = 1
 
integer, parameter, public energy_run = 2
 
integer, parameter, public energy_force_run = 3
 
integer, parameter, public mol_dyn_run = 4
 
integer, parameter, public geo_opt_run = 5
 
integer, parameter, public mon_car_run = 6
 
integer, parameter, public debug_run = 8
 
integer, parameter, public bsse_run = 9
 
integer, parameter, public linear_response_run = 10
 
integer, parameter, public pint_run = 11
 
integer, parameter, public vib_anal = 12
 
integer, parameter, public do_band = 13
 
integer, parameter, public cell_opt_run = 14
 
integer, parameter, public real_time_propagation = 15
 
integer, parameter, public ehrenfest = 16
 
integer, parameter, public do_tamc = 17
 
integer, parameter, public tree_mc_run = 18
 
integer, parameter, public driver_run = 19
 
integer, parameter, public negf_run = 20
 
integer, parameter, public atom_no_run = 1
 
integer, parameter, public atom_energy_run = 2
 
integer, parameter, public atom_basis_run = 3
 
integer, parameter, public atom_pseudo_run = 4
 
integer, parameter, public do_analytic = 1
 
integer, parameter, public do_semi_analytic = 2
 
integer, parameter, public do_numeric = 3
 
integer, parameter, public gaussian = 1
 
integer, parameter, public geometrical_gto = 2
 
integer, parameter, public contracted_gto = 3
 
integer, parameter, public slater = 4
 
integer, parameter, public numerical = 5
 
integer, parameter, public do_rks_atom = 1
 
integer, parameter, public do_uks_atom = 2
 
integer, parameter, public do_rhf_atom = 3
 
integer, parameter, public do_uhf_atom = 4
 
integer, parameter, public do_rohf_atom = 5
 
integer, parameter, public do_nonrel_atom = 100
 
integer, parameter, public do_zoramp_atom = 101
 
integer, parameter, public do_sczoramp_atom = 102
 
integer, parameter, public do_dkh0_atom = 110
 
integer, parameter, public do_dkh1_atom = 111
 
integer, parameter, public do_dkh2_atom = 112
 
integer, parameter, public do_dkh3_atom = 113
 
integer, parameter, public no_pseudo = 0
 
integer, parameter, public gth_pseudo = 1
 
integer, parameter, public upf_pseudo = 2
 
integer, parameter, public ecp_pseudo = 3
 
integer, parameter, public sgp_pseudo = 4
 
integer, parameter, public no_conf = 0
 
integer, parameter, public poly_conf = 1
 
integer, parameter, public barrier_conf = 2
 
integer, parameter, public do_b_neb = 0
 
integer, parameter, public do_it_neb = 1
 
integer, parameter, public do_ci_neb = 2
 
integer, parameter, public do_d_neb = 3
 
integer, parameter, public do_sm = 4
 
integer, parameter, public do_eb = 5
 
integer, parameter, public pot_neb_full = 0
 
integer, parameter, public pot_neb_fe = 1
 
integer, parameter, public pot_neb_me = 2
 
integer, parameter, public cholesky_off = 0
 
integer, parameter, public cholesky_reduce = 1
 
integer, parameter, public cholesky_restore = 2
 
integer, parameter, public cholesky_inverse = 3
 
integer, parameter, public cholesky_dbcsr = 4
 
integer, parameter, public atomic_guess = 1
 
integer, parameter, public restart_guess = 2
 
integer, parameter, public random_guess = 3
 
integer, parameter, public core_guess = 4
 
integer, parameter, public history_guess = 5
 
integer, parameter, public no_guess = 6
 
integer, parameter, public mopac_guess = 7
 
integer, parameter, public sparse_guess = 8
 
integer, parameter, public almo_scf_guess = 9
 
integer, parameter, public molecular_guess = 10
 
integer, parameter, public eht_guess = 11
 
integer, parameter, public momproj_norm = 0
 
integer, parameter, public momproj_sum = 1
 
integer, parameter, public momtype_mom = 0
 
integer, parameter, public momtype_imom = 1
 
integer, parameter, public almo_frz_none = 0
 
integer, parameter, public almo_frz_isolated = 1
 
integer, parameter, public almo_frz_crystal = 2
 
integer, parameter, public almo_frz_both = 3
 
integer, parameter, public do_gapw_gcs = 1
 
integer, parameter, public do_gapw_gct = 2
 
integer, parameter, public do_gapw_log = 3
 
integer, parameter, public gapw_1c_orb = 1000
 
integer, parameter, public gapw_1c_small = 1002
 
integer, parameter, public gapw_1c_medium = 1003
 
integer, parameter, public gapw_1c_large = 1004
 
integer, parameter, public gapw_1c_very_large = 1005
 
integer, parameter, public do_pwgrid_spherical = 1
 
integer, parameter, public do_pwgrid_ns_fullspace = 2
 
integer, parameter, public do_pwgrid_ns_halfspace = 3
 
integer, parameter, public wfi_use_guess_method_nr = 0
 
integer, parameter, public wfi_use_prev_p_method_nr = 1
 
integer, parameter, public wfi_use_prev_rho_r_method_nr = 2
 
integer, parameter, public wfi_linear_wf_method_nr = 3
 
integer, parameter, public wfi_linear_p_method_nr = 4
 
integer, parameter, public wfi_linear_ps_method_nr = 5
 
integer, parameter, public wfi_use_prev_wf_method_nr = 6
 
integer, parameter, public wfi_ps_method_nr = 7
 
integer, parameter, public wfi_frozen_method_nr = 8
 
integer, parameter, public wfi_aspc_nr = 9
 
integer, parameter, public do_method_undef = 0
 
integer, parameter, public do_method_gapw = 1
 
integer, parameter, public do_method_gapw_xc = 2
 
integer, parameter, public do_method_gpw = 3
 
integer, parameter, public do_method_lrigpw = 4
 
integer, parameter, public do_method_rigpw = 5
 
integer, parameter, public do_method_mndo = 7
 
integer, parameter, public do_method_am1 = 8
 
integer, parameter, public do_method_pm3 = 9
 
integer, parameter, public do_method_pm6 = 10
 
integer, parameter, public do_method_mndod = 11
 
integer, parameter, public do_method_pdg = 12
 
integer, parameter, public do_method_rm1 = 13
 
integer, parameter, public do_method_dftb = 14
 
integer, parameter, public do_method_pchg = 15
 
integer, parameter, public do_method_pnnl = 16
 
integer, parameter, public do_method_ofgpw = 17
 
integer, parameter, public do_method_pm6fm = 18
 
integer, parameter, public do_method_pw = 19
 
integer, parameter, public do_method_xtb = 20
 
integer, parameter, public do_multipole_section_on = 0
 
integer, parameter, public do_multipole_section_off = 1
 
integer, parameter, public do_ppl_analytic = 0
 
integer, parameter, public do_ppl_grid = 1
 
integer, parameter, public do_se_is_kdso = 0
 
integer, parameter, public do_se_is_kdso_d = 1
 
integer, parameter, public do_se_is_slater = 2
 
integer, parameter, public do_se_lr_none = 0
 
integer, parameter, public do_se_lr_ewald = 1
 
integer, parameter, public do_se_lr_ewald_r3 = 2
 
integer, parameter, public do_se_lr_ewald_gks = 3
 
integer, parameter, public do_par_atom = 0
 
integer, parameter, public do_par_grid = 1
 
integer, parameter, public do_qmmm_center_every_step = 0
 
integer, parameter, public do_qmmm_center_setup_only = 1
 
integer, parameter, public do_qmmm_center_never = 2
 
integer, parameter, public do_qmmm_center_max_minus_min = 0
 
integer, parameter, public do_qmmm_center_pbc_aware = 1
 
integer, parameter, public do_thermo_no_communication = 0
 
integer, parameter, public do_thermo_communication = 1
 
integer, parameter, public do_thermo_only_master = 2
 
integer, parameter, public transformation_normal = 1
 
integer, parameter, public transformation_stage = 2
 
integer, parameter, public propagator_pimd = 1
 
integer, parameter, public propagator_rpmd = 2
 
integer, parameter, public propagator_cmd = 3
 
integer, parameter, public integrate_numeric = 1
 
integer, parameter, public integrate_exact = 2
 
integer, parameter, public matrix_init_cholesky = 1
 
integer, parameter, public matrix_init_diagonal = 2
 
integer, parameter, public helium_cell_shape_none = 0
 
integer, parameter, public helium_cell_shape_cube = 1
 
integer, parameter, public helium_cell_shape_octahedron = 2
 
integer, parameter, public helium_solute_intpot_none = 0
 
integer, parameter, public helium_solute_intpot_mwater = 1
 
integer, parameter, public helium_solute_intpot_ch5 = 2
 
integer, parameter, public helium_solute_intpot_runner_io = 3
 
integer, parameter, public helium_solute_intpot_nnp = 4
 
integer, parameter, public helium_solute_intpot_cubetable = 5
 
integer, parameter, public helium_forces_average = 0
 
integer, parameter, public helium_forces_last = 1
 
integer, parameter, public estimator_none = 1
 
integer, parameter, public estimator_parea = 2
 
integer, parameter, public estimator_wnumber = 3
 
integer, parameter, public estimator_pcycle = 4
 
integer, parameter, public estimator_weighted = 5
 
integer, parameter, public estimator_normalization = 6
 
integer, parameter, public denominator_unity = 1
 
integer, parameter, public denominator_natoms = 2
 
integer, parameter, public denominator_inertia = 3
 
integer, parameter, public denominator_rperp2 = 4
 
integer, parameter, public helium_sampling_ceperley = 0
 
integer, parameter, public helium_sampling_worm = 1
 
integer, parameter, public helium_mdist_singlev = 1
 
integer, parameter, public helium_mdist_uniform = 2
 
integer, parameter, public helium_mdist_linear = 3
 
integer, parameter, public helium_mdist_quadratic = 4
 
integer, parameter, public helium_mdist_exponential = 5
 
integer, parameter, public helium_mdist_gaussian = 6
 
integer, parameter, public perm_plain = 1
 
integer, parameter, public perm_cycle = 2
 
integer, parameter, public do_fe_meta = 0
 
integer, parameter, public do_fe_ui = 1
 
integer, parameter, public do_fe_ac = 2
 
integer, parameter, public do_wall_none = 0
 
integer, parameter, public do_wall_reflective = 1
 
integer, parameter, public do_wall_quadratic = 2
 
integer, parameter, public do_wall_quartic = 3
 
integer, parameter, public do_wall_gaussian = 4
 
integer, parameter, public do_wall_p = 0
 
integer, parameter, public do_wall_m = 1
 
integer, parameter, public dump_atomic = 1
 
integer, parameter, public dump_xmol = 2
 
integer, parameter, public dump_dcd = 3
 
integer, parameter, public dump_pdb = 4
 
integer, parameter, public dump_dcd_aligned_cell = 5
 
integer, parameter, public fmt_id_xyz = 1
 
integer, parameter, public fmt_id_pdb = 2
 
integer, parameter, public do_qmmm_none = 0
 
integer, parameter, public do_qmmm_coulomb = 1
 
integer, parameter, public do_qmmm_gauss = 2
 
integer, parameter, public do_qmmm_swave = 3
 
integer, parameter, public do_qmmm_pcharge = 4
 
integer, parameter, public do_qmmm_link_imomm = 1
 
integer, parameter, public do_qmmm_link_gho = 2
 
integer, parameter, public do_qmmm_link_pseudo = 3
 
integer, parameter, public do_qmmm_center_none = 0
 
integer, parameter, public do_qmmm_center_grid = 1
 
integer, parameter, public do_qmmm_wall_none = 0
 
integer, parameter, public do_qmmm_wall_reflective = 1
 
integer, parameter, public do_qmmm_wall_quadratic = 2
 
integer, parameter, public do_qmmm_image_calcmatrix = 0
 
integer, parameter, public do_qmmm_image_iter = 1
 
integer, parameter, public calc_always = 0
 
integer, parameter, public calc_once = 1
 
integer, parameter, public calc_once_done = 2
 
integer, parameter, public do_fm_mom_conserv_none = 0
 
integer, parameter, public do_fm_mom_conserv_equal_f = 1
 
integer, parameter, public do_fm_mom_conserv_equal_a = 2
 
integer, parameter, public do_fm_mom_conserv_core = 0
 
integer, parameter, public do_fm_mom_conserv_qm = 1
 
integer, parameter, public do_fm_mom_conserv_buffer = 2
 
integer, parameter, public do_region_global = 0
 
integer, parameter, public do_region_molecule = 1
 
integer, parameter, public do_region_massive = 2
 
integer, parameter, public do_region_none = 3
 
integer, parameter, public do_region_defined = 4
 
integer, parameter, public do_bondparm_covalent = 0
 
integer, parameter, public do_bondparm_vdw = 1
 
integer, parameter, public do_skip_11 = 0
 
integer, parameter, public do_skip_12 = 1
 
integer, parameter, public do_skip_13 = 2
 
integer, parameter, public do_skip_14 = 3
 
integer, parameter, public do_conn_psf = 1
 
integer, parameter, public do_conn_psf_u = 2
 
integer, parameter, public do_conn_generate = 3
 
integer, parameter, public do_conn_off = 4
 
integer, parameter, public do_conn_mol_set = 5
 
integer, parameter, public do_conn_g87 = 6
 
integer, parameter, public do_conn_g96 = 7
 
integer, parameter, public do_conn_amb7 = 8
 
integer, parameter, public do_conn_user = 9
 
integer, parameter, public do_coord_off = 0
 
integer, parameter, public do_coord_pdb = 1
 
integer, parameter, public do_coord_xyz = 2
 
integer, parameter, public do_coord_g96 = 3
 
integer, parameter, public do_coord_crd = 4
 
integer, parameter, public do_coord_cif = 5
 
integer, parameter, public do_coord_xtl = 6
 
integer, parameter, public do_coord_cp2k = 7
 
integer, parameter, public do_stress_none = 0
 
integer, parameter, public do_stress_analytical = 1
 
integer, parameter, public do_stress_numerical = 2
 
integer, parameter, public do_stress_diagonal_anal = 3
 
integer, parameter, public do_stress_diagonal_numer = 4
 
integer, parameter, public do_mc_traditional = 0
 
integer, parameter, public do_mc_gemc_nvt = 1
 
integer, parameter, public do_mc_gemc_npt = 2
 
integer, parameter, public do_mc_virial = 3
 
integer, parameter, public do_loc_none = 0
 
integer, parameter, public do_loc_jacobi = 1
 
integer, parameter, public do_loc_crazy = 2
 
integer, parameter, public do_loc_direct = 3
 
integer, parameter, public do_loc_l1_norm_sd = 4
 
integer, parameter, public do_loc_scdm = 5
 
integer, parameter, public do_loc_gapo = 6
 
integer, parameter, public do_loc_cpo_atomic = 0
 
integer, parameter, public do_loc_cpo_restart = 1
 
integer, parameter, public do_loc_cpo_random = 2
 
integer, parameter, public do_loc_cpo_space_wan = 0
 
integer, parameter, public do_loc_cpo_space_nmo = 1
 
integer, parameter, public do_loc_min = 0
 
integer, parameter, public do_loc_max = 1
 
integer, parameter, public op_loc_berry = 0
 
integer, parameter, public op_loc_boys = 1
 
integer, parameter, public op_loc_pipek = 2
 
integer, parameter, public op_loc_l1_norm = 3
 
integer, parameter, public state_loc_all = 0
 
integer, parameter, public state_loc_range = 1
 
integer, parameter, public state_loc_list = 2
 
integer, parameter, public energy_loc_range = 3
 
integer, parameter, public state_loc_none = 4
 
integer, parameter, public state_loc_mixed = 5
 
integer, parameter, public do_loc_homo = 0
 
integer, parameter, public do_loc_lumo = 1
 
integer, parameter, public do_loc_both = 2
 
integer, parameter, public do_loc_mixed = 3
 
integer, parameter, public orb_s = 0
 
integer, parameter, public orb_px = 1
 
integer, parameter, public orb_py = 2
 
integer, parameter, public orb_pz = 3
 
integer, parameter, public orb_dxy = 4
 
integer, parameter, public orb_dyz = 5
 
integer, parameter, public orb_dzx = 6
 
integer, parameter, public orb_dx2 = 7
 
integer, parameter, public orb_dy2 = 8
 
integer, parameter, public orb_dz2 = 9
 
integer, parameter, public use_mom_ref_com = 0
 
integer, parameter, public use_mom_ref_coac = 1
 
integer, parameter, public use_mom_ref_user = 2
 
integer, parameter, public use_mom_ref_zero = 3
 
integer, parameter, public current_gauge_r = 1
 
integer, parameter, public current_gauge_r_and_step_func = 2
 
integer, parameter, public current_gauge_atom = 3
 
integer, parameter, public current_orb_center_wannier = 1
 
integer, parameter, public current_orb_center_common = 2
 
integer, parameter, public current_orb_center_atom = 3
 
integer, parameter, public current_orb_center_box = 4
 
integer, parameter, public ot_mini_sd = 1
 
integer, parameter, public ot_mini_cg = 2
 
integer, parameter, public ot_mini_diis = 3
 
integer, parameter, public ot_mini_broyden = 4
 
integer, parameter, public ot_algo_taylor_or_diag = 1
 
integer, parameter, public ot_algo_irac = 2
 
integer, parameter, public ot_chol_irac = 1
 
integer, parameter, public ot_poly_irac = 2
 
integer, parameter, public ot_lwdn_irac = 3
 
integer, parameter, public ls_none = 1
 
integer, parameter, public ls_2pnt = 2
 
integer, parameter, public ls_3pnt = 3
 
integer, parameter, public ls_gold = 4
 
integer, parameter, public ls_fit = 5
 
integer, parameter, public ot_precond_none = 0
 
integer, parameter, public ot_precond_full_single = 1
 
integer, parameter, public ot_precond_full_kinetic = 2
 
integer, parameter, public ot_precond_s_inverse = 3
 
integer, parameter, public ot_precond_full_all = 5
 
integer, parameter, public ot_precond_full_single_inverse = 6
 
integer, parameter, public precond_mlp = 7
 
integer, parameter, public ot_precond_solver_default = 1
 
integer, parameter, public ot_precond_solver_inv_chol = 2
 
integer, parameter, public ot_precond_solver_direct = 3
 
integer, parameter, public ot_precond_solver_update = 4
 
integer, parameter, public diag_standard = 1
 
integer, parameter, public diag_ot = 2
 
integer, parameter, public diag_block_krylov = 3
 
integer, parameter, public diag_block_davidson = 4
 
integer, parameter, public diag_filter_matrix = 5
 
integer, parameter, public default_lbfgs_method_id = 1
 
integer, parameter, public default_bfgs_method_id = 2
 
integer, parameter, public default_cg_method_id = 3
 
integer, parameter, public default_minimization_method_id = 1
 
integer, parameter, public default_ts_method_id = 2
 
integer, parameter, public default_cell_method_id = 3
 
integer, parameter, public default_shellcore_method_id = 4
 
integer, parameter, public none_ts_method_id = 0
 
integer, parameter, public default_dimer_method_id = 1
 
integer, parameter, public do_first_rotation_step = 0
 
integer, parameter, public do_second_rotation_step = 1
 
integer, parameter, public do_third_rotation_step = 2
 
integer, parameter, public default_cell_geo_opt_id = 0
 
integer, parameter, public default_cell_md_id = 1
 
integer, parameter, public default_cell_direct_id = 2
 
integer, parameter, public xc_funct_no_shortcut = 0
 
integer, parameter, public xc_funct_blyp = 1
 
integer, parameter, public xc_funct_pade = 2
 
integer, parameter, public xc_funct_pbe = 3
 
integer, parameter, public xc_funct_tpss = 4
 
integer, parameter, public xc_funct_hcth120 = 5
 
integer, parameter, public xc_funct_olyp = 6
 
integer, parameter, public xc_funct_bp = 7
 
integer, parameter, public xc_none = 8
 
integer, parameter, public xc_funct_xwpbe = 9
 
integer, parameter, public xc_funct_b3lyp = 10
 
integer, parameter, public xc_funct_pbe0 = 11
 
integer, parameter, public xc_funct_beefvdw = 12
 
integer, parameter, public fxc_none = 0
 
integer, parameter, public fxc_funct_pade = 1
 
integer, parameter, public fxc_funct_lda = 2
 
integer, parameter, public fxc_funct_gga = 3
 
integer, parameter, public sic_none = 0
 
integer, parameter, public sic_mauri_us = 1
 
integer, parameter, public sic_mauri_spz = 2
 
integer, parameter, public sic_ad = 3
 
integer, parameter, public sic_eo = 4
 
integer, parameter, public sic_list_all = 1
 
integer, parameter, public sic_list_unpaired = 2
 
integer, parameter, public tddfpt_singlet = 0
 
integer, parameter, public tddfpt_triplet = 1
 
integer, parameter, public tddfpt_spin_cons = 2
 
integer, parameter, public tddfpt_spin_flip = 3
 
integer, parameter, public tddfpt_lanczos = 0
 
integer, parameter, public tddfpt_davidson = 1
 
integer, parameter, public tddfpt_kernel_none = 2
 
integer, parameter, public tddfpt_kernel_full = 1
 
integer, parameter, public tddfpt_kernel_stda = 0
 
integer, parameter, public oe_none = 0
 
integer, parameter, public oe_lb = 1
 
integer, parameter, public oe_gllb = 2
 
integer, parameter, public oe_saop = 3
 
integer, parameter, public oe_sic = 44
 
integer, parameter, public oe_shift = 4
 
integer, parameter, public no_excitations = 0
 
integer, parameter, public tddfpt_excitations = 1
 
integer, parameter, public xc_vdw_fun_none = 100
 
integer, parameter, public xc_vdw_fun_pairpot = 101
 
integer, parameter, public xc_vdw_fun_nonloc = 102
 
integer, parameter, public vdw_pairpot_dftd2 = 1
 
integer, parameter, public vdw_pairpot_dftd3 = 2
 
integer, parameter, public vdw_pairpot_dftd3bj = 3
 
integer, parameter, public vdw_pairpot_dftd4 = 4
 
integer, parameter, public vdw_nl_drsll = 1
 
integer, parameter, public vdw_nl_lmkll = 2
 
integer, parameter, public vdw_nl_rvv10 = 3
 
integer, parameter, public rel_none = 0
 
integer, parameter, public rel_dkh = 1
 
integer, parameter, public rel_zora = 2
 
integer, parameter, public rel_zora_full = 100
 
integer, parameter, public rel_zora_mp = 101
 
integer, parameter, public rel_sczora_mp = 102
 
integer, parameter, public rel_trans_full = 0
 
integer, parameter, public rel_trans_molecule = 1
 
integer, parameter, public rel_trans_atom = 2
 
integer, parameter, public rel_pot_full = 0
 
integer, parameter, public rel_pot_erfc = 1
 
integer, parameter, public do_add = 1
 
integer, parameter, public do_remove = 2
 
integer, parameter, public xc_pot_energy_none = 0
 
integer, parameter, public xc_pot_energy_xc_functional = 1
 
integer, parameter, public xc_pot_energy_sum_eigenvalues = 2
 
integer, parameter, public xc_pot_none = 1000
 
integer, parameter, public xc_pot_saop = 1001
 
integer, parameter, public xtb_vdw_type_none = 0
 
integer, parameter, public xtb_vdw_type_d3 = 1
 
integer, parameter, public xtb_vdw_type_d4 = 2
 
integer, parameter, public shape_function_gaussian = 1
 
integer, parameter, public shape_function_density = 2
 
integer, parameter, public ref_charge_atomic = 100
 
integer, parameter, public ref_charge_mulliken = 200
 
integer, parameter, public radius_covalent = 10
 
integer, parameter, public radius_user = 11
 
integer, parameter, public radius_single = 12
 
integer, parameter, public radius_vdw = 13
 
integer, parameter, public radius_default = 14
 
integer, parameter, public voro_radii_unity = 100
 
integer, parameter, public voro_radii_vdw = 101
 
integer, parameter, public voro_radii_cov = 102
 
integer, parameter, public voro_radii_user = 103
 
integer, parameter, public bqb_opt_off = 100
 
integer, parameter, public bqb_opt_quick = 101
 
integer, parameter, public bqb_opt_normal = 102
 
integer, parameter, public bqb_opt_patient = 103
 
integer, parameter, public bqb_opt_exhaustive = 104
 
integer, parameter, public mao_basis_orb = 2000
 
integer, parameter, public mao_basis_prim = 2001
 
integer, parameter, public mao_basis_ext = 2002
 
integer, parameter, public do_iaoloc_pm2 = 100
 
integer, parameter, public do_iaoloc_pm4 = 200
 
integer, parameter, public do_iaoloc_l1 = 300
 
integer, parameter, public do_iaoloc_enone = 1000
 
integer, parameter, public do_iaoloc_energy = 1001
 
integer, parameter, public do_iaoloc_occ = 1002
 
integer, parameter, public xas_none = 0
 
integer, parameter, public xas_tp_hh = 1
 
integer, parameter, public xas_tp_fh = 2
 
integer, parameter, public xes_tp_val = 3
 
integer, parameter, public xas_tp_xhh = 4
 
integer, parameter, public xas_tp_xfh = 5
 
integer, parameter, public xas_dscf = 6
 
integer, parameter, public xas_tp_flex = 7
 
integer, parameter, public xas_not_excited = 0
 
integer, parameter, public xas_1s_type = 1
 
integer, parameter, public xas_2s_type = 2
 
integer, parameter, public xas_2p_type = 3
 
integer, parameter, public xas_3s_type = 4
 
integer, parameter, public xas_3p_type = 5
 
integer, parameter, public xas_3d_type = 6
 
integer, parameter, public xas_4s_type = 7
 
integer, parameter, public xas_4p_type = 8
 
integer, parameter, public xas_4d_type = 9
 
integer, parameter, public xas_4f_type = 10
 
integer, parameter, public xas_dip_len = 1
 
integer, parameter, public xas_dip_vel = 2
 
integer, parameter, public xas_scf_default = 0
 
integer, parameter, public xas_scf_general = 1
 
integer, parameter, public xas_tdp_by_index = 1
 
integer, parameter, public xas_tdp_by_kind = 2
 
integer, parameter, public xas_tdp_roks = 1
 
integer, parameter, public xas_tdp_uks = 2
 
integer, parameter, public tddfpt_dipole_berry = 1
 
integer, parameter, public tddfpt_dipole_length = 2
 
integer, parameter, public tddfpt_dipole_velocity = 3
 
integer, parameter, public xc_kernel_method_best = 100
 
integer, parameter, public xc_kernel_method_analytic = 101
 
integer, parameter, public xc_kernel_method_numeric = 102
 
integer, parameter, public lr_none = 0
 
integer, parameter, public lr_chemshift = 1
 
integer, parameter, public lr_gtensor = 2
 
integer, parameter, public lr_current = 3
 
integer, parameter, public use_bazant_eip = 1
 
integer, parameter, public use_lenosky_eip = 2
 
integer, parameter, public do_ddapc_restraint = 773
 
integer, parameter, public do_ddapc_constraint = 774
 
integer, parameter, public outer_scf_ddapc_constraint = 123
 
integer, parameter, public outer_scf_s2_constraint = 124
 
integer, parameter, public outer_scf_becke_constraint = 125
 
integer, parameter, public outer_scf_none = 126
 
integer, parameter, public outer_scf_basis_center_opt = 127
 
integer, parameter, public outer_scf_cdft_constraint = 128
 
integer, parameter, public outer_scf_hirshfeld_constraint = 129
 
integer, parameter, public outer_scf_optimizer_sd = 1001
 
integer, parameter, public outer_scf_optimizer_diis = 1002
 
integer, parameter, public outer_scf_optimizer_none = 1003
 
integer, parameter, public outer_scf_optimizer_bisect = 1004
 
integer, parameter, public outer_scf_optimizer_broyden = 1005
 
integer, parameter, public outer_scf_optimizer_newton = 1006
 
integer, parameter, public outer_scf_optimizer_secant = 1007
 
integer, parameter, public outer_scf_optimizer_newton_ls = 1008
 
integer, parameter, public broyden_type_1 = 1101
 
integer, parameter, public broyden_type_1_explicit = 1102
 
integer, parameter, public broyden_type_2 = 1103
 
integer, parameter, public broyden_type_2_explicit = 1104
 
integer, parameter, public broyden_type_1_ls = 1105
 
integer, parameter, public broyden_type_1_explicit_ls = 1106
 
integer, parameter, public broyden_type_2_ls = 1107
 
integer, parameter, public broyden_type_2_explicit_ls = 1108
 
integer, parameter, public jacobian_fd1 = 1
 
integer, parameter, public jacobian_fd1_backward = 2
 
integer, parameter, public jacobian_fd2 = 3
 
integer, parameter, public jacobian_fd2_backward = 4
 
integer, parameter, public jacobian_fd1_central = 5
 
integer, parameter, public do_s2_restraint = 872
 
integer, parameter, public do_s2_constraint = 873
 
integer, parameter, public becke_cutoff_global = 790
 
integer, parameter, public becke_cutoff_element = 791
 
integer, parameter, public ot2cdft = 101
 
integer, parameter, public cdft2ot = 102
 
integer, parameter, public cdft_charge_constraint = 820
 
integer, parameter, public cdft_magnetization_constraint = 821
 
integer, parameter, public cdft_alpha_constraint = 822
 
integer, parameter, public cdft_beta_constraint = 823
 
integer, parameter, public mixed_cdft_serial = 90
 
integer, parameter, public mixed_cdft_parallel_nobuild = 91
 
integer, parameter, public mixed_cdft_parallel = 92
 
integer, parameter, public general_roks = 1
 
integer, parameter, public high_spin_roks = 2
 
integer, parameter, public mix_linear_combination = 701
 
integer, parameter, public mix_minimum = 702
 
integer, parameter, public mix_coupled = 703
 
integer, parameter, public mix_restrained = 704
 
integer, parameter, public mix_generic = 705
 
integer, parameter, public mix_mymix = 706
 
integer, parameter, public mix_cdft = 707
 
integer, parameter, public model_block_count = 453
 
integer, parameter, public model_block_surface = 454
 
integer, parameter, public model_block_lmax = 455
 
integer, parameter, public clustering_none = 0
 
integer, parameter, public clustering_box = 1
 
integer, parameter, public clustering_h_on_heavier = 2
 
integer, parameter, public clustering_small_on_larger = 3
 
integer, parameter, public do_potential_coulomb = 1
 
integer, parameter, public do_potential_short = 2
 
integer, parameter, public do_potential_long = 3
 
integer, parameter, public do_potential_mix_cl = 4
 
integer, parameter, public do_potential_gaussian = 5
 
integer, parameter, public do_potential_mix_lg = 6
 
integer, parameter, public do_potential_id = 7
 
integer, parameter, public do_potential_truncated = 8
 
integer, parameter, public do_potential_mix_cl_trunc = 9
 
integer, parameter, public do_potential_tshpsc = 1009
 
integer, parameter, public ri_default = 10001
 
integer, parameter, public do_hfx_auto_shells = -1
 
integer, parameter, public do_adiabatic_hybrid_mcy3 = 1
 
integer, parameter, public do_adiabatic_model_pade = 1
 
integer, parameter, public hfx_do_eval_energy = 1
 
integer, parameter, public hfx_do_eval_forces = 2
 
integer, parameter, public hfx_ri_do_2c_iter = 1
 
integer, parameter, public hfx_ri_do_2c_diag = 2
 
integer, parameter, public hfx_ri_do_2c_cholesky = 3
 
integer, parameter, public ms_guess_bfgs = 1
 
integer, parameter, public ms_guess_atomic = 2
 
integer, parameter, public ms_guess_restart = 3
 
integer, parameter, public ms_guess_restart_vec = 4
 
integer, parameter, public ms_guess_molden = 5
 
integer, parameter, public use_orb_basis_set = 1
 
integer, parameter, public use_aux_fit_basis_set = 2
 
integer, parameter, public use_aux_basis_set = 3
 
integer, parameter, public use_ri_aux_basis_set = 4
 
integer, parameter, public use_lri_basis_set = 5
 
integer, parameter, public use_p_lri_basis_set = 6
 
integer, parameter, public do_admm_purify_none = 1
 
integer, parameter, public do_admm_purify_cauchy = 2
 
integer, parameter, public do_admm_purify_cauchy_subspace = 3
 
integer, parameter, public do_admm_purify_mo_diag = 4
 
integer, parameter, public do_admm_purify_mo_no_diag = 5
 
integer, parameter, public do_admm_purify_mcweeny = 6
 
integer, parameter, public do_admm_purify_none_dm = 7
 
integer, parameter, public do_admm_basis_projection = 0
 
integer, parameter, public do_admm_blocking_purify_full = 1
 
integer, parameter, public do_admm_blocked_projection = 2
 
integer, parameter, public do_admm_charge_constrained_projection = 3
 
integer, parameter, public do_admm_aux_exch_func_default = 0
 
integer, parameter, public do_admm_aux_exch_func_pbex = 1
 
integer, parameter, public do_admm_aux_exch_func_none = 2
 
integer, parameter, public do_admm_aux_exch_func_opt = 3
 
integer, parameter, public do_admm_aux_exch_func_bee = 4
 
integer, parameter, public do_admm_aux_exch_func_default_libxc = 5
 
integer, parameter, public do_admm_aux_exch_func_pbex_libxc = 6
 
integer, parameter, public do_admm_aux_exch_func_opt_libxc = 7
 
integer, parameter, public do_admm_aux_exch_func_bee_libxc = 8
 
integer, parameter, public do_admm_aux_exch_func_sx_libxc = 9
 
integer, parameter, public do_admm_exch_scaling_none = 0
 
integer, parameter, public do_admm_exch_scaling_merlot = 1
 
integer, parameter, public no_admm_type = 0
 
integer, parameter, public admm1_type = 1
 
integer, parameter, public admm2_type = 2
 
integer, parameter, public admms_type = 3
 
integer, parameter, public admmp_type = 4
 
integer, parameter, public admmq_type = 5
 
integer, parameter, public plus_u_lowdin = 1
 
integer, parameter, public plus_u_mulliken = 2
 
integer, parameter, public plus_u_mulliken_charges = 3
 
integer, parameter, public smear_energy_window = 1
 
integer, parameter, public smear_fermi_dirac = 2
 
integer, parameter, public smear_list = 3
 
integer, parameter, public no_mix = 0
 
integer, parameter, public direct_p_mix = 1
 
integer, parameter, public kerker_mix = 2
 
integer, parameter, public pulay_mix = 3
 
integer, parameter, public broy_mix = 4
 
integer, parameter, public broy_mix_new = 5
 
integer, parameter, public multisec_mix = 6
 
integer, parameter, public do_fft_sg = 1
 
integer, parameter, public do_fft_fftw3 = 3
 
integer, parameter, public fftw_plan_estimate = 1
 
integer, parameter, public fftw_plan_measure = 2
 
integer, parameter, public fftw_plan_patient = 3
 
integer, parameter, public fftw_plan_exhaustive = 4
 
integer, parameter, public do_dgemm_spla = 1
 
integer, parameter, public do_dgemm_blas = 2
 
integer, parameter, public do_taylor = 1
 
integer, parameter, public do_pade = 2
 
integer, parameter, public do_arnoldi = 3
 
integer, parameter, public do_bch = 4
 
integer, parameter, public do_exact = 5
 
integer, parameter, public do_etrs = 1
 
integer, parameter, public do_cn = 2
 
integer, parameter, public do_em = 3
 
integer, parameter, public use_scf_wfn = 1
 
integer, parameter, public use_restart_wfn = 2
 
integer, parameter, public use_rt_restart = 3
 
integer, parameter, public constant_env = 1
 
integer, parameter, public gaussian_env = 2
 
integer, parameter, public ramp_env = 3
 
integer, parameter, public custom_env = 4
 
integer, parameter, public rtp_method_tddft = 1
 
integer, parameter, public rtp_method_bse = 2
 
integer, parameter, public rtp_bse_ham_ks = 1
 
integer, parameter, public rtp_bse_ham_g0w0 = 2
 
integer, parameter, public proj_mo_ref_scf = 1
 
integer, parameter, public proj_mo_ref_xas_tdp = 2
 
integer, parameter, public do_fist_pol_none = 1
 
integer, parameter, public do_fist_pol_sc = 2
 
integer, parameter, public do_fist_pol_cg = 3
 
integer, parameter, public ls_s_preconditioner_none = 7
 
integer, parameter, public ls_s_preconditioner_atomic = 13
 
integer, parameter, public ls_s_preconditioner_molecular = 17
 
integer, parameter, public ls_cluster_atomic = 111
 
integer, parameter, public ls_cluster_molecular = 112
 
integer, parameter, public ls_s_inversion_hotelling = 3
 
integer, parameter, public ls_s_inversion_sign_sqrt = 5
 
integer, parameter, public ls_s_inversion_none = 6
 
integer, parameter, public ls_s_sqrt_ns = 1
 
integer, parameter, public ls_s_sqrt_proot = 2
 
integer, parameter, public ls_scf_sign = 17
 
integer, parameter, public ls_scf_trs4 = 18
 
integer, parameter, public ls_scf_tc2 = 19
 
integer, parameter, public ls_scf_pexsi = 20
 
integer, parameter, public ls_scf_sign_ns = 1
 
integer, parameter, public ls_scf_sign_proot = 2
 
integer, parameter, public ls_scf_sign_submatrix = 3
 
integer, parameter, public ls_scf_submatrix_sign_ns = 1
 
integer, parameter, public ls_scf_submatrix_sign_direct = 2
 
integer, parameter, public ls_scf_submatrix_sign_direct_muadj = 3
 
integer, parameter, public ls_scf_submatrix_sign_direct_muadj_lowmem = 4
 
integer, parameter, public ls_scf_line_search_3point = 3
 
integer, parameter, public ls_scf_line_search_3point_2d = 6
 
integer, parameter, public use_coulomb = 1
 
integer, parameter, public use_diff = 2
 
integer, parameter, public use_no = 3
 
integer, parameter, public almo_domain_layout_orbital = 1
 
integer, parameter, public almo_domain_layout_atomic = 10
 
integer, parameter, public almo_domain_layout_molecular = 100
 
integer, parameter, public almo_mat_distr_atomic = 1
 
integer, parameter, public almo_mat_distr_molecular = 2
 
integer, parameter, public almo_constraint_block_diagonal = 0
 
integer, parameter, public almo_constraint_distance = 1
 
integer, parameter, public almo_constraint_ao_overlap = 2
 
integer, parameter, public almo_deloc_none = 0
 
integer, parameter, public almo_deloc_x = 10
 
integer, parameter, public almo_deloc_xalmo_x = 11
 
integer, parameter, public almo_deloc_xk = 12
 
integer, parameter, public almo_deloc_xalmo_scf = 13
 
integer, parameter, public almo_deloc_xalmo_1diag = 14
 
integer, parameter, public almo_deloc_scf = 100
 
integer, parameter, public almo_deloc_x_then_scf = 110
 
integer, parameter, public almo_scf_dm_sign = 1
 
integer, parameter, public almo_scf_diag = 2
 
integer, parameter, public almo_scf_pcg = 3
 
integer, parameter, public almo_scf_trustr = 4
 
integer, parameter, public almo_scf_skip = 0
 
integer, parameter, public penalty_type_none = 0
 
integer, parameter, public penalty_type_lndet = 1
 
integer, parameter, public penalty_type_nlmo = 2
 
integer, parameter, public cg_zero = 0
 
integer, parameter, public cg_polak_ribiere = 1
 
integer, parameter, public cg_fletcher_reeves = 2
 
integer, parameter, public cg_hestenes_stiefel = 3
 
integer, parameter, public cg_fletcher = 4
 
integer, parameter, public cg_liu_storey = 5
 
integer, parameter, public cg_dai_yuan = 6
 
integer, parameter, public cg_hager_zhang = 7
 
integer, parameter, public trustr_steihaug = 1
 
integer, parameter, public trustr_cauchy = 2
 
integer, parameter, public trustr_dogleg = 3
 
integer, parameter, public optimizer_diis = 1
 
integer, parameter, public optimizer_pcg = 2
 
integer, parameter, public optimizer_trustr = 4
 
integer, parameter, public optimizer_lin_eq_pcg = 3
 
integer, parameter, public xalmo_prec_zero = 0
 
integer, parameter, public xalmo_prec_domain = 1
 
integer, parameter, public xalmo_prec_full = 2
 
integer, parameter, public xalmo_case_block_diag = 0
 
integer, parameter, public xalmo_case_fully_deloc = 1
 
integer, parameter, public xalmo_case_normal = -1
 
integer, parameter, public xalmo_trial_simplex = 0
 
integer, parameter, public xalmo_trial_r0_out = 1
 
integer, parameter, public tensor_orthogonal = 1
 
integer, parameter, public tensor_up_down = 2
 
integer, parameter, public virt_full = 1
 
integer, parameter, public virt_minimal = 2
 
integer, parameter, public virt_occ_size = 3
 
integer, parameter, public virt_number = 4
 
integer, parameter, public spd_inversion_ls_hotelling = 0
 
integer, parameter, public spd_inversion_dense_cholesky = 1
 
integer, parameter, public spd_inversion_ls_taylor = 2
 
integer, parameter, public mp2_method_none = 0
 
integer, parameter, public mp2_method_direct = 4
 
integer, parameter, public mp2_method_gpw = 6
 
integer, parameter, public ri_mp2_method_gpw = 7
 
integer, parameter, public ri_rpa_method_gpw = 8
 
integer, parameter, public ri_mp2_laplace = 9
 
integer, parameter, public mp2_ri_optimize_basis = 10
 
integer, parameter, public wfc_mm_style_gemm = 11
 
integer, parameter, public wfc_mm_style_syrk = 12
 
integer, parameter, public rpa_exchange_none = 0
 
integer, parameter, public rpa_exchange_axk = 1
 
integer, parameter, public rpa_exchange_sosex = 2
 
integer, parameter, public z_solver_pople = 1
 
integer, parameter, public z_solver_cg = 2
 
integer, parameter, public z_solver_richardson = 3
 
integer, parameter, public z_solver_sd = 4
 
integer, parameter, public ri_rpa_g0w0_crossing_z_shot = 1
 
integer, parameter, public ri_rpa_g0w0_crossing_newton = 2
 
integer, parameter, public ri_rpa_g0w0_crossing_bisection = 3
 
integer, parameter, public gw_no_print_exx = 5
 
integer, parameter, public gw_print_exx = 6
 
integer, parameter, public gw_read_exx = 7
 
integer, parameter, public gw_skip_for_regtest = 8
 
integer, parameter, public gw_pade_approx = 9
 
integer, parameter, public gw_two_pole_model = 10
 
integer, parameter, public kp_weights_w_auto = 11
 
integer, parameter, public kp_weights_w_uniform = 12
 
integer, parameter, public kp_weights_w_tailored = 13
 
integer, parameter, public gw_gf_mic = 14
 
integer, parameter, public gw_gf_gamma = 15
 
integer, parameter, public soc_none = 16
 
integer, parameter, public soc_lda = 17
 
integer, parameter, public soc_pbe = 18
 
integer, parameter, public int_ldos_x = 19
 
integer, parameter, public int_ldos_y = 20
 
integer, parameter, public int_ldos_z = 21
 
integer, parameter, public int_ldos_none = 22
 
integer, parameter, public small_cell_full_kp = 31
 
integer, parameter, public large_cell_gamma = 32
 
integer, parameter, public g0w0 = 35
 
integer, parameter, public evgw0 = 36
 
integer, parameter, public evgw = 37
 
integer, parameter, public do_resp_x_dir = 0
 
integer, parameter, public do_resp_y_dir = 1
 
integer, parameter, public do_resp_z_dir = 2
 
integer, parameter, public do_resp_minus_x_dir = 3
 
integer, parameter, public do_resp_minus_y_dir = 4
 
integer, parameter, public do_resp_minus_z_dir = 5
 
integer, parameter, public use_cambridge_vdw_radii = 0
 
integer, parameter, public use_uff_vdw_radii = 1
 
integer, parameter, public do_opt_all = 0
 
integer, parameter, public do_opt_none = 1
 
integer, parameter, public do_opt_coeff = 2
 
integer, parameter, public do_opt_exps = 3
 
integer, parameter, public do_lri_inv = 0
 
integer, parameter, public do_lri_pseudoinv_svd = 1
 
integer, parameter, public do_lri_pseudoinv_diag = 2
 
integer, parameter, public do_lri_inv_auto = 3
 
integer, parameter, public do_lri_opt_all = 0
 
integer, parameter, public do_lri_opt_coeff = 1
 
integer, parameter, public do_lri_opt_exps = 2
 
integer, parameter, public hf_model = 100
 
integer, parameter, public rsdft_model = 101
 
integer, parameter, public dmft_model = 102
 
integer, parameter, public no_solver = 200
 
integer, parameter, public qiskit_solver = 201
 
integer, parameter, public callgraph_none = 0
 
integer, parameter, public callgraph_master = 1
 
integer, parameter, public callgraph_all = 2
 
integer, parameter, public kg_color_dsatur = 0
 
integer, parameter, public kg_color_greedy = 1
 
integer, parameter, public kg_tnadd_embed = 100
 
integer, parameter, public kg_tnadd_embed_ri = 101
 
integer, parameter, public kg_tnadd_atomic = 200
 
integer, parameter, public kg_tnadd_none = 300
 
integer, parameter, public kg_cholesky = 3001
 
integer, parameter, public hfun_harris = 1
 
integer, parameter, public hden_atomic = 10
 
integer, parameter, public horb_default = 100
 
integer, parameter, public ec_functional_harris = 2001
 
integer, parameter, public ec_functional_dc = 2002
 
integer, parameter, public ec_functional_ext = 2003
 
integer, parameter, public ec_diagonalization = 1001
 
integer, parameter, public ec_curvy_steps = 1002
 
integer, parameter, public ec_matrix_sign = 1003
 
integer, parameter, public ec_matrix_trs4 = 1004
 
integer, parameter, public ec_matrix_tc2 = 1005
 
integer, parameter, public ec_ot_diag = 1006
 
integer, parameter, public ec_ot_atomic = 1
 
integer, parameter, public ec_ot_gs = 2
 
integer, parameter, public ec_mo_solver = 1
 
integer, parameter, public ec_ls_solver = 2
 
integer, parameter, public swarm_do_glbopt = 1
 
integer, parameter, public glbopt_do_minhop = 1
 
integer, parameter, public glbopt_do_mincrawl = 2
 
integer, parameter, public sccs_andreussi = 0
 
integer, parameter, public sccs_fattebert_gygi = 1
 
integer, parameter, public sccs_derivative_fft = 0
 
integer, parameter, public sccs_derivative_cd3 = 1
 
integer, parameter, public sccs_derivative_cd5 = 2
 
integer, parameter, public sccs_derivative_cd7 = 3
 
integer, parameter, public do_scalapack = 1
 
integer, parameter, public do_cosma = 2
 
integer, parameter, public dispersion_none = 0
 
integer, parameter, public dispersion_uff = 100
 
integer, parameter, public dispersion_d3 = 200
 
integer, parameter, public dispersion_d3bj = 210
 
integer, parameter, public dispersion_d2 = 300
 
integer, parameter, public transport_localscf = 1
 
integer, parameter, public transport_transmission = 2
 
integer, parameter, public transport_negf = 3
 
integer, parameter, public linsolver_splitsolve = 11
 
integer, parameter, public linsolver_superlu = 12
 
integer, parameter, public linsolver_mumps = 13
 
integer, parameter, public linsolver_full = 14
 
integer, parameter, public linsolver_banded = 15
 
integer, parameter, public linsolver_pardiso = 16
 
integer, parameter, public linsolver_umfpack = 17
 
integer, parameter, public matrixinv_full = 101
 
integer, parameter, public matrixinv_pexsi = 102
 
integer, parameter, public matrixinv_pardiso = 103
 
integer, parameter, public matrixinv_rgf = 104
 
integer, parameter, public injmethod_evp = 21
 
integer, parameter, public injmethod_beyn = 22
 
integer, parameter, public injsign_positive = 1
 
integer, parameter, public injsign_negative = -1
 
integer, parameter, public rlaxisint_gausschebyshev = 31
 
integer, parameter, public rlaxisint_trapezoidal = 32
 
integer, parameter, public rlaxisint_readfromfile = 33
 
integer, parameter, public rho_negf = 41
 
integer, parameter, public rho_qtbm = 42
 
integer, parameter, public neutlead_bs = 51
 
integer, parameter, public neutlead_dos = 52
 
integer, parameter, public casci_canonical = 100
 
integer, parameter, public wannier_projection = 101
 
integer, parameter, public mao_projection = 102
 
integer, parameter, public manual_selection = 103
 
integer, parameter, public eri_method_full_gpw = 1
 
integer, parameter, public eri_method_gpw_ht = 2
 
integer, parameter, public eri_operator_coulomb = 1
 
integer, parameter, public eri_operator_yukawa = 2
 
integer, parameter, public eri_operator_erf = 3
 
integer, parameter, public eri_operator_erfc = 4
 
integer, parameter, public eri_operator_gaussian = 5
 
integer, parameter, public eri_operator_trunc = 6
 
integer, parameter, public do_eri_gpw = 0
 
integer, parameter, public do_eri_mme = 1
 
integer, parameter, public do_eri_os = 2
 
integer, parameter, public eri_default = 3
 
integer, parameter, public fix_none = 0
 
integer, parameter, public fix_x = 1
 
integer, parameter, public fix_y = 2
 
integer, parameter, public fix_z = 3
 
integer, parameter, public fix_xy = 4
 
integer, parameter, public fix_xz = 5
 
integer, parameter, public fix_yz = 6
 
integer, parameter, public negfint_method_cc = 0
 
integer, parameter, public negfint_method_simpson = 1
 
integer, parameter, public negfrun_main = 0
 
integer, parameter, public negfrun_fermilevel = 1
 
integer, parameter, public dfet = 0
 
integer, parameter, public dmfet = 1
 
integer, parameter, public embed_steep_desc = 0
 
integer, parameter, public embed_quasi_newton = 1
 
integer, parameter, public embed_level_shift = 2
 
integer, parameter, public embed_grid_bohr = 0
 
integer, parameter, public embed_grid_angstrom = 1
 
integer, parameter, public embed_none = 0
 
integer, parameter, public embed_diff = 1
 
integer, parameter, public embed_fa = 2
 
integer, parameter, public embed_resp = 3
 
integer, parameter, public gto_cartesian = 1
 
integer, parameter, public gto_spherical = 2
 
integer, parameter, public scan_x = 1
 
integer, parameter, public scan_y = 2
 
integer, parameter, public scan_z = 3
 
integer, parameter, public scan_xy = 12
 
integer, parameter, public scan_xz = 13
 
integer, parameter, public scan_yz = 23
 
integer, parameter, public scan_xyz = 123
 
integer, parameter, public wfn_mix_orig_occ = 1
 
integer, parameter, public wfn_mix_orig_virtual = 2
 
integer, parameter, public wfn_mix_orig_external = 3
 
integer, parameter, public e_dens_total_hard_approx = 1
 
integer, parameter, public e_dens_total_density = 2
 
integer, parameter, public e_dens_soft_density = 3
 
integer, parameter, public bse_singlet = 0
 
integer, parameter, public bse_triplet = 1
 
integer, parameter, public bse_fulldiag = 0
 
integer, parameter, public bse_iterdiag = 1
 
integer, parameter, public bse_tda = 0
 
integer, parameter, public bse_abba = 1
 
integer, parameter, public bse_both = 2
 
integer, parameter, public bse_screening_w0 = 0
 
integer, parameter, public bse_screening_tdhf = 1
 
integer, parameter, public bse_screening_rpa = 2
 
integer, parameter, public bse_screening_alpha = 3
 
integer, parameter, public bse_iter_en_cond = 0
 
integer, parameter, public bse_iter_res_cond = 1
 
integer, parameter, public bse_iter_both_cond = 2
 
integer, parameter, public sigma_none = 0
 
integer, parameter, public sigma_pbe_s2 = 1
 
integer, parameter, public sigma_pbe0_s1 = 2
 
integer, parameter, public sigma_pbe0_s2 = 3
 
integer, parameter, public sigma_pbe_s1 = 4
 
integer, parameter, public smeagol_bulklead_leftright = 1
 
integer, parameter, public smeagol_bulklead_left = 2
 
integer, parameter, public smeagol_bulklead_right = 3
 
integer, parameter, public smeagol_gridmethod_traditional = 0
 
integer, parameter, public smeagol_gridmethod_adaptive = 1
 
integer, parameter, public smeagol_integraltype_gauss_legendre = 1
 
integer, parameter, public smeagol_integraltype_gauss_chebyshev = 2
 
integer, parameter, public smeagol_runtype_bulktransport = 0
 
integer, parameter, public smeagol_runtype_emtransport = 1
 

Detailed Description

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

History
02.2005 created [fawzi&Joost] 10.2008 Teodoro Laino [tlaino] - University of Zurich Cleaned this file of all arrays of strings. Here must be kept only integer/real global constants

Variable Documentation

◆ id_development_version

integer, parameter, public input_constants::id_development_version = 0

Definition at line 26 of file input_constants.F.

◆ id_release_version

integer, parameter, public input_constants::id_release_version = 1

Definition at line 26 of file input_constants.F.

◆ do_atom

integer, parameter, public input_constants::do_atom = 1

Definition at line 30 of file input_constants.F.

◆ do_farming

integer, parameter, public input_constants::do_farming = 2

Definition at line 30 of file input_constants.F.

◆ do_test

integer, parameter, public input_constants::do_test = 3

Definition at line 30 of file input_constants.F.

◆ do_cp2k

integer, parameter, public input_constants::do_cp2k = 4

Definition at line 30 of file input_constants.F.

◆ do_optimize_input

integer, parameter, public input_constants::do_optimize_input = 5

Definition at line 30 of file input_constants.F.

◆ do_opt_basis

integer, parameter, public input_constants::do_opt_basis = 6

Definition at line 30 of file input_constants.F.

◆ do_tree_mc

integer, parameter, public input_constants::do_tree_mc = 7

Definition at line 30 of file input_constants.F.

◆ do_tree_mc_ana

integer, parameter, public input_constants::do_tree_mc_ana = 8

Definition at line 30 of file input_constants.F.

◆ do_swarm

integer, parameter, public input_constants::do_swarm = 9

Definition at line 30 of file input_constants.F.

◆ opt_force_matching

integer, parameter, public input_constants::opt_force_matching = 1

Definition at line 40 of file input_constants.F.

◆ do_full_density

integer, parameter, public input_constants::do_full_density = 0

Definition at line 42 of file input_constants.F.

◆ do_spin_density

integer, parameter, public input_constants::do_spin_density = 1

Definition at line 42 of file input_constants.F.

◆ do_no_et

integer, parameter, public input_constants::do_no_et = 0

Definition at line 45 of file input_constants.F.

◆ do_et_ddapc

integer, parameter, public input_constants::do_et_ddapc = 1

Definition at line 45 of file input_constants.F.

◆ do_qs

integer, parameter, public input_constants::do_qs = 1

Definition at line 48 of file input_constants.F.

◆ do_fist

integer, parameter, public input_constants::do_fist = 2

Definition at line 48 of file input_constants.F.

◆ do_qmmm

integer, parameter, public input_constants::do_qmmm = 3

Definition at line 48 of file input_constants.F.

◆ do_qmmmx

integer, parameter, public input_constants::do_qmmmx = 4

Definition at line 48 of file input_constants.F.

◆ do_eip

integer, parameter, public input_constants::do_eip = 5

Definition at line 48 of file input_constants.F.

◆ do_mixed

integer, parameter, public input_constants::do_mixed = 6

Definition at line 48 of file input_constants.F.

◆ do_embed

integer, parameter, public input_constants::do_embed = 7

Definition at line 48 of file input_constants.F.

◆ do_sirius

integer, parameter, public input_constants::do_sirius = 8

Definition at line 48 of file input_constants.F.

◆ do_nnp

integer, parameter, public input_constants::do_nnp = 9

Definition at line 48 of file input_constants.F.

◆ do_ipi

integer, parameter, public input_constants::do_ipi = 10

Definition at line 48 of file input_constants.F.

◆ radius_qmmm_default

real(kind=dp), parameter, public input_constants::radius_qmmm_default = 0.80_dp

Definition at line 60 of file input_constants.F.

◆ alpha_imomm_default

real(kind=dp), parameter, public input_constants::alpha_imomm_default = 1.38_dp

Definition at line 60 of file input_constants.F.

◆ charge_scale_factor

real(kind=dp), parameter, public input_constants::charge_scale_factor = 1.00_dp

Definition at line 60 of file input_constants.F.

◆ band_md_opt

integer, parameter, public input_constants::band_md_opt = 0

Definition at line 64 of file input_constants.F.

◆ band_diis_opt

integer, parameter, public input_constants::band_diis_opt = 1

Definition at line 64 of file input_constants.F.

◆ do_band_cartesian

integer, parameter, public input_constants::do_band_cartesian = 0

Definition at line 67 of file input_constants.F.

◆ do_band_collective

integer, parameter, public input_constants::do_band_collective = 1

Definition at line 67 of file input_constants.F.

◆ weight_type_unit

integer, parameter, public input_constants::weight_type_unit = 0

Definition at line 70 of file input_constants.F.

◆ weight_type_mass

integer, parameter, public input_constants::weight_type_mass = 1

Definition at line 70 of file input_constants.F.

◆ do_diag_syevd

integer, parameter, public input_constants::do_diag_syevd = 1

Definition at line 74 of file input_constants.F.

◆ do_diag_syevx

integer, parameter, public input_constants::do_diag_syevx = 2

Definition at line 74 of file input_constants.F.

◆ do_mat_random

integer, parameter, public input_constants::do_mat_random = 1

Definition at line 77 of file input_constants.F.

◆ do_mat_read

integer, parameter, public input_constants::do_mat_read = 2

Definition at line 77 of file input_constants.F.

◆ do_constr_none

integer, parameter, public input_constants::do_constr_none = 1

Definition at line 80 of file input_constants.F.

◆ do_constr_atomic

integer, parameter, public input_constants::do_constr_atomic = 2

Definition at line 80 of file input_constants.F.

◆ do_constr_molec

integer, parameter, public input_constants::do_constr_molec = 3

Definition at line 80 of file input_constants.F.

◆ do_cell_cp2k

integer, parameter, public input_constants::do_cell_cp2k = 1

Definition at line 84 of file input_constants.F.

◆ do_cell_cif

integer, parameter, public input_constants::do_cell_cif = 2

Definition at line 84 of file input_constants.F.

◆ do_cell_xsc

integer, parameter, public input_constants::do_cell_xsc = 3

Definition at line 84 of file input_constants.F.

◆ rmsd_all

integer, parameter, public input_constants::rmsd_all = 0

Definition at line 88 of file input_constants.F.

◆ rmsd_list

integer, parameter, public input_constants::rmsd_list = 1

Definition at line 88 of file input_constants.F.

◆ rmsd_weightlist

integer, parameter, public input_constants::rmsd_weightlist = 2

Definition at line 88 of file input_constants.F.

◆ do_rep_interleaved

integer, parameter, public input_constants::do_rep_interleaved = 0

Definition at line 92 of file input_constants.F.

◆ do_rep_blocked

integer, parameter, public input_constants::do_rep_blocked = 1

Definition at line 92 of file input_constants.F.

◆ nve_ensemble

integer, parameter, public input_constants::nve_ensemble = 1

Definition at line 96 of file input_constants.F.

◆ nvt_ensemble

integer, parameter, public input_constants::nvt_ensemble = 2

Definition at line 96 of file input_constants.F.

◆ npt_i_ensemble

integer, parameter, public input_constants::npt_i_ensemble = 3

Definition at line 96 of file input_constants.F.

◆ npt_f_ensemble

integer, parameter, public input_constants::npt_f_ensemble = 4

Definition at line 96 of file input_constants.F.

◆ nph_uniaxial_ensemble

integer, parameter, public input_constants::nph_uniaxial_ensemble = 5

Definition at line 96 of file input_constants.F.

◆ nph_uniaxial_damped_ensemble

integer, parameter, public input_constants::nph_uniaxial_damped_ensemble = 6

Definition at line 96 of file input_constants.F.

◆ nph_ensemble

integer, parameter, public input_constants::nph_ensemble = 7

Definition at line 96 of file input_constants.F.

◆ isokin_ensemble

integer, parameter, public input_constants::isokin_ensemble = 8

Definition at line 96 of file input_constants.F.

◆ reftraj_ensemble

integer, parameter, public input_constants::reftraj_ensemble = 9

Definition at line 96 of file input_constants.F.

◆ langevin_ensemble

integer, parameter, public input_constants::langevin_ensemble = 10

Definition at line 96 of file input_constants.F.

◆ npe_f_ensemble

integer, parameter, public input_constants::npe_f_ensemble = 11

Definition at line 96 of file input_constants.F.

◆ npe_i_ensemble

integer, parameter, public input_constants::npe_i_ensemble = 12

Definition at line 96 of file input_constants.F.

◆ nvt_adiabatic_ensemble

integer, parameter, public input_constants::nvt_adiabatic_ensemble = 13

Definition at line 96 of file input_constants.F.

◆ npt_ia_ensemble

integer, parameter, public input_constants::npt_ia_ensemble = 14

Definition at line 96 of file input_constants.F.

◆ do_thermo_same_as_part

integer, parameter, public input_constants::do_thermo_same_as_part = 100

Definition at line 111 of file input_constants.F.

◆ do_thermo_nose

integer, parameter, public input_constants::do_thermo_nose = 101

Definition at line 111 of file input_constants.F.

◆ do_thermo_csvr

integer, parameter, public input_constants::do_thermo_csvr = 102

Definition at line 111 of file input_constants.F.

◆ do_thermo_gle

integer, parameter, public input_constants::do_thermo_gle = 103

Definition at line 111 of file input_constants.F.

◆ do_thermo_al

integer, parameter, public input_constants::do_thermo_al = 104

Definition at line 111 of file input_constants.F.

◆ md_init_default

integer, parameter, public input_constants::md_init_default = 1

Definition at line 118 of file input_constants.F.

◆ md_init_vib

integer, parameter, public input_constants::md_init_vib = 2

Definition at line 118 of file input_constants.F.

◆ none_run

integer, parameter, public input_constants::none_run = 1

Definition at line 122 of file input_constants.F.

◆ energy_run

integer, parameter, public input_constants::energy_run = 2

Definition at line 122 of file input_constants.F.

◆ energy_force_run

integer, parameter, public input_constants::energy_force_run = 3

Definition at line 122 of file input_constants.F.

◆ mol_dyn_run

integer, parameter, public input_constants::mol_dyn_run = 4

Definition at line 122 of file input_constants.F.

◆ geo_opt_run

integer, parameter, public input_constants::geo_opt_run = 5

Definition at line 122 of file input_constants.F.

◆ mon_car_run

integer, parameter, public input_constants::mon_car_run = 6

Definition at line 122 of file input_constants.F.

◆ debug_run

integer, parameter, public input_constants::debug_run = 8

Definition at line 122 of file input_constants.F.

◆ bsse_run

integer, parameter, public input_constants::bsse_run = 9

Definition at line 122 of file input_constants.F.

◆ linear_response_run

integer, parameter, public input_constants::linear_response_run = 10

Definition at line 122 of file input_constants.F.

◆ pint_run

integer, parameter, public input_constants::pint_run = 11

Definition at line 122 of file input_constants.F.

◆ vib_anal

integer, parameter, public input_constants::vib_anal = 12

Definition at line 122 of file input_constants.F.

◆ do_band

integer, parameter, public input_constants::do_band = 13

Definition at line 122 of file input_constants.F.

◆ cell_opt_run

integer, parameter, public input_constants::cell_opt_run = 14

Definition at line 122 of file input_constants.F.

◆ real_time_propagation

integer, parameter, public input_constants::real_time_propagation = 15

Definition at line 122 of file input_constants.F.

◆ ehrenfest

integer, parameter, public input_constants::ehrenfest = 16

Definition at line 122 of file input_constants.F.

◆ do_tamc

integer, parameter, public input_constants::do_tamc = 17

Definition at line 122 of file input_constants.F.

◆ tree_mc_run

integer, parameter, public input_constants::tree_mc_run = 18

Definition at line 122 of file input_constants.F.

◆ driver_run

integer, parameter, public input_constants::driver_run = 19

Definition at line 122 of file input_constants.F.

◆ negf_run

integer, parameter, public input_constants::negf_run = 20

Definition at line 122 of file input_constants.F.

◆ atom_no_run

integer, parameter, public input_constants::atom_no_run = 1

Definition at line 143 of file input_constants.F.

◆ atom_energy_run

integer, parameter, public input_constants::atom_energy_run = 2

Definition at line 143 of file input_constants.F.

◆ atom_basis_run

integer, parameter, public input_constants::atom_basis_run = 3

Definition at line 143 of file input_constants.F.

◆ atom_pseudo_run

integer, parameter, public input_constants::atom_pseudo_run = 4

Definition at line 143 of file input_constants.F.

◆ do_analytic

integer, parameter, public input_constants::do_analytic = 1

Definition at line 149 of file input_constants.F.

◆ do_semi_analytic

integer, parameter, public input_constants::do_semi_analytic = 2

Definition at line 149 of file input_constants.F.

◆ do_numeric

integer, parameter, public input_constants::do_numeric = 3

Definition at line 149 of file input_constants.F.

◆ gaussian

integer, parameter, public input_constants::gaussian = 1

Definition at line 153 of file input_constants.F.

◆ geometrical_gto

integer, parameter, public input_constants::geometrical_gto = 2

Definition at line 153 of file input_constants.F.

◆ contracted_gto

integer, parameter, public input_constants::contracted_gto = 3

Definition at line 153 of file input_constants.F.

◆ slater

integer, parameter, public input_constants::slater = 4

Definition at line 153 of file input_constants.F.

◆ numerical

integer, parameter, public input_constants::numerical = 5

Definition at line 153 of file input_constants.F.

◆ do_rks_atom

integer, parameter, public input_constants::do_rks_atom = 1

Definition at line 159 of file input_constants.F.

◆ do_uks_atom

integer, parameter, public input_constants::do_uks_atom = 2

Definition at line 159 of file input_constants.F.

◆ do_rhf_atom

integer, parameter, public input_constants::do_rhf_atom = 3

Definition at line 159 of file input_constants.F.

◆ do_uhf_atom

integer, parameter, public input_constants::do_uhf_atom = 4

Definition at line 159 of file input_constants.F.

◆ do_rohf_atom

integer, parameter, public input_constants::do_rohf_atom = 5

Definition at line 159 of file input_constants.F.

◆ do_nonrel_atom

integer, parameter, public input_constants::do_nonrel_atom = 100

Definition at line 165 of file input_constants.F.

◆ do_zoramp_atom

integer, parameter, public input_constants::do_zoramp_atom = 101

Definition at line 165 of file input_constants.F.

◆ do_sczoramp_atom

integer, parameter, public input_constants::do_sczoramp_atom = 102

Definition at line 165 of file input_constants.F.

◆ do_dkh0_atom

integer, parameter, public input_constants::do_dkh0_atom = 110

Definition at line 165 of file input_constants.F.

◆ do_dkh1_atom

integer, parameter, public input_constants::do_dkh1_atom = 111

Definition at line 165 of file input_constants.F.

◆ do_dkh2_atom

integer, parameter, public input_constants::do_dkh2_atom = 112

Definition at line 165 of file input_constants.F.

◆ do_dkh3_atom

integer, parameter, public input_constants::do_dkh3_atom = 113

Definition at line 165 of file input_constants.F.

◆ no_pseudo

integer, parameter, public input_constants::no_pseudo = 0

Definition at line 174 of file input_constants.F.

◆ gth_pseudo

integer, parameter, public input_constants::gth_pseudo = 1

Definition at line 174 of file input_constants.F.

◆ upf_pseudo

integer, parameter, public input_constants::upf_pseudo = 2

Definition at line 174 of file input_constants.F.

◆ ecp_pseudo

integer, parameter, public input_constants::ecp_pseudo = 3

Definition at line 174 of file input_constants.F.

◆ sgp_pseudo

integer, parameter, public input_constants::sgp_pseudo = 4

Definition at line 174 of file input_constants.F.

◆ no_conf

integer, parameter, public input_constants::no_conf = 0

Definition at line 180 of file input_constants.F.

◆ poly_conf

integer, parameter, public input_constants::poly_conf = 1

Definition at line 180 of file input_constants.F.

◆ barrier_conf

integer, parameter, public input_constants::barrier_conf = 2

Definition at line 180 of file input_constants.F.

◆ do_b_neb

integer, parameter, public input_constants::do_b_neb = 0

Definition at line 184 of file input_constants.F.

◆ do_it_neb

integer, parameter, public input_constants::do_it_neb = 1

Definition at line 184 of file input_constants.F.

◆ do_ci_neb

integer, parameter, public input_constants::do_ci_neb = 2

Definition at line 184 of file input_constants.F.

◆ do_d_neb

integer, parameter, public input_constants::do_d_neb = 3

Definition at line 184 of file input_constants.F.

◆ do_sm

integer, parameter, public input_constants::do_sm = 4

Definition at line 184 of file input_constants.F.

◆ do_eb

integer, parameter, public input_constants::do_eb = 5

Definition at line 184 of file input_constants.F.

◆ pot_neb_full

integer, parameter, public input_constants::pot_neb_full = 0

Definition at line 191 of file input_constants.F.

◆ pot_neb_fe

integer, parameter, public input_constants::pot_neb_fe = 1

Definition at line 191 of file input_constants.F.

◆ pot_neb_me

integer, parameter, public input_constants::pot_neb_me = 2

Definition at line 191 of file input_constants.F.

◆ cholesky_off

integer, parameter, public input_constants::cholesky_off = 0

Definition at line 195 of file input_constants.F.

◆ cholesky_reduce

integer, parameter, public input_constants::cholesky_reduce = 1

Definition at line 195 of file input_constants.F.

◆ cholesky_restore

integer, parameter, public input_constants::cholesky_restore = 2

Definition at line 195 of file input_constants.F.

◆ cholesky_inverse

integer, parameter, public input_constants::cholesky_inverse = 3

Definition at line 195 of file input_constants.F.

◆ cholesky_dbcsr

integer, parameter, public input_constants::cholesky_dbcsr = 4

Definition at line 195 of file input_constants.F.

◆ atomic_guess

integer, parameter, public input_constants::atomic_guess = 1

Definition at line 201 of file input_constants.F.

◆ restart_guess

integer, parameter, public input_constants::restart_guess = 2

Definition at line 201 of file input_constants.F.

◆ random_guess

integer, parameter, public input_constants::random_guess = 3

Definition at line 201 of file input_constants.F.

◆ core_guess

integer, parameter, public input_constants::core_guess = 4

Definition at line 201 of file input_constants.F.

◆ history_guess

integer, parameter, public input_constants::history_guess = 5

Definition at line 201 of file input_constants.F.

◆ no_guess

integer, parameter, public input_constants::no_guess = 6

Definition at line 201 of file input_constants.F.

◆ mopac_guess

integer, parameter, public input_constants::mopac_guess = 7

Definition at line 201 of file input_constants.F.

◆ sparse_guess

integer, parameter, public input_constants::sparse_guess = 8

Definition at line 201 of file input_constants.F.

◆ almo_scf_guess

integer, parameter, public input_constants::almo_scf_guess = 9

Definition at line 201 of file input_constants.F.

◆ molecular_guess

integer, parameter, public input_constants::molecular_guess = 10

Definition at line 201 of file input_constants.F.

◆ eht_guess

integer, parameter, public input_constants::eht_guess = 11

Definition at line 201 of file input_constants.F.

◆ momproj_norm

integer, parameter, public input_constants::momproj_norm = 0

Definition at line 214 of file input_constants.F.

◆ momproj_sum

integer, parameter, public input_constants::momproj_sum = 1

Definition at line 214 of file input_constants.F.

◆ momtype_mom

integer, parameter, public input_constants::momtype_mom = 0

Definition at line 218 of file input_constants.F.

◆ momtype_imom

integer, parameter, public input_constants::momtype_imom = 1

Definition at line 218 of file input_constants.F.

◆ almo_frz_none

integer, parameter, public input_constants::almo_frz_none = 0

Definition at line 221 of file input_constants.F.

◆ almo_frz_isolated

integer, parameter, public input_constants::almo_frz_isolated = 1

Definition at line 221 of file input_constants.F.

◆ almo_frz_crystal

integer, parameter, public input_constants::almo_frz_crystal = 2

Definition at line 221 of file input_constants.F.

◆ almo_frz_both

integer, parameter, public input_constants::almo_frz_both = 3

Definition at line 221 of file input_constants.F.

◆ do_gapw_gcs

integer, parameter, public input_constants::do_gapw_gcs = 1

Definition at line 226 of file input_constants.F.

◆ do_gapw_gct

integer, parameter, public input_constants::do_gapw_gct = 2

Definition at line 226 of file input_constants.F.

◆ do_gapw_log

integer, parameter, public input_constants::do_gapw_log = 3

Definition at line 226 of file input_constants.F.

◆ gapw_1c_orb

integer, parameter, public input_constants::gapw_1c_orb = 1000

Definition at line 230 of file input_constants.F.

◆ gapw_1c_small

integer, parameter, public input_constants::gapw_1c_small = 1002

Definition at line 230 of file input_constants.F.

◆ gapw_1c_medium

integer, parameter, public input_constants::gapw_1c_medium = 1003

Definition at line 230 of file input_constants.F.

◆ gapw_1c_large

integer, parameter, public input_constants::gapw_1c_large = 1004

Definition at line 230 of file input_constants.F.

◆ gapw_1c_very_large

integer, parameter, public input_constants::gapw_1c_very_large = 1005

Definition at line 230 of file input_constants.F.

◆ do_pwgrid_spherical

integer, parameter, public input_constants::do_pwgrid_spherical = 1

Definition at line 236 of file input_constants.F.

◆ do_pwgrid_ns_fullspace

integer, parameter, public input_constants::do_pwgrid_ns_fullspace = 2

Definition at line 236 of file input_constants.F.

◆ do_pwgrid_ns_halfspace

integer, parameter, public input_constants::do_pwgrid_ns_halfspace = 3

Definition at line 236 of file input_constants.F.

◆ wfi_use_guess_method_nr

integer, parameter, public input_constants::wfi_use_guess_method_nr = 0

Definition at line 240 of file input_constants.F.

◆ wfi_use_prev_p_method_nr

integer, parameter, public input_constants::wfi_use_prev_p_method_nr = 1

Definition at line 240 of file input_constants.F.

◆ wfi_use_prev_rho_r_method_nr

integer, parameter, public input_constants::wfi_use_prev_rho_r_method_nr = 2

Definition at line 240 of file input_constants.F.

◆ wfi_linear_wf_method_nr

integer, parameter, public input_constants::wfi_linear_wf_method_nr = 3

Definition at line 240 of file input_constants.F.

◆ wfi_linear_p_method_nr

integer, parameter, public input_constants::wfi_linear_p_method_nr = 4

Definition at line 240 of file input_constants.F.

◆ wfi_linear_ps_method_nr

integer, parameter, public input_constants::wfi_linear_ps_method_nr = 5

Definition at line 240 of file input_constants.F.

◆ wfi_use_prev_wf_method_nr

integer, parameter, public input_constants::wfi_use_prev_wf_method_nr = 6

Definition at line 240 of file input_constants.F.

◆ wfi_ps_method_nr

integer, parameter, public input_constants::wfi_ps_method_nr = 7

Definition at line 240 of file input_constants.F.

◆ wfi_frozen_method_nr

integer, parameter, public input_constants::wfi_frozen_method_nr = 8

Definition at line 240 of file input_constants.F.

◆ wfi_aspc_nr

integer, parameter, public input_constants::wfi_aspc_nr = 9

Definition at line 240 of file input_constants.F.

◆ do_method_undef

integer, parameter, public input_constants::do_method_undef = 0

Definition at line 251 of file input_constants.F.

◆ do_method_gapw

integer, parameter, public input_constants::do_method_gapw = 1

Definition at line 251 of file input_constants.F.

◆ do_method_gapw_xc

integer, parameter, public input_constants::do_method_gapw_xc = 2

Definition at line 251 of file input_constants.F.

◆ do_method_gpw

integer, parameter, public input_constants::do_method_gpw = 3

Definition at line 251 of file input_constants.F.

◆ do_method_lrigpw

integer, parameter, public input_constants::do_method_lrigpw = 4

Definition at line 251 of file input_constants.F.

◆ do_method_rigpw

integer, parameter, public input_constants::do_method_rigpw = 5

Definition at line 251 of file input_constants.F.

◆ do_method_mndo

integer, parameter, public input_constants::do_method_mndo = 7

Definition at line 251 of file input_constants.F.

◆ do_method_am1

integer, parameter, public input_constants::do_method_am1 = 8

Definition at line 251 of file input_constants.F.

◆ do_method_pm3

integer, parameter, public input_constants::do_method_pm3 = 9

Definition at line 251 of file input_constants.F.

◆ do_method_pm6

integer, parameter, public input_constants::do_method_pm6 = 10

Definition at line 251 of file input_constants.F.

◆ do_method_mndod

integer, parameter, public input_constants::do_method_mndod = 11

Definition at line 251 of file input_constants.F.

◆ do_method_pdg

integer, parameter, public input_constants::do_method_pdg = 12

Definition at line 251 of file input_constants.F.

◆ do_method_rm1

integer, parameter, public input_constants::do_method_rm1 = 13

Definition at line 251 of file input_constants.F.

◆ do_method_dftb

integer, parameter, public input_constants::do_method_dftb = 14

Definition at line 251 of file input_constants.F.

◆ do_method_pchg

integer, parameter, public input_constants::do_method_pchg = 15

Definition at line 251 of file input_constants.F.

◆ do_method_pnnl

integer, parameter, public input_constants::do_method_pnnl = 16

Definition at line 251 of file input_constants.F.

◆ do_method_ofgpw

integer, parameter, public input_constants::do_method_ofgpw = 17

Definition at line 251 of file input_constants.F.

◆ do_method_pm6fm

integer, parameter, public input_constants::do_method_pm6fm = 18

Definition at line 251 of file input_constants.F.

◆ do_method_pw

integer, parameter, public input_constants::do_method_pw = 19

Definition at line 251 of file input_constants.F.

◆ do_method_xtb

integer, parameter, public input_constants::do_method_xtb = 20

Definition at line 251 of file input_constants.F.

◆ do_multipole_section_on

integer, parameter, public input_constants::do_multipole_section_on = 0

Definition at line 272 of file input_constants.F.

◆ do_multipole_section_off

integer, parameter, public input_constants::do_multipole_section_off = 1

Definition at line 272 of file input_constants.F.

◆ do_ppl_analytic

integer, parameter, public input_constants::do_ppl_analytic = 0

Definition at line 275 of file input_constants.F.

◆ do_ppl_grid

integer, parameter, public input_constants::do_ppl_grid = 1

Definition at line 275 of file input_constants.F.

◆ do_se_is_kdso

integer, parameter, public input_constants::do_se_is_kdso = 0

Definition at line 278 of file input_constants.F.

◆ do_se_is_kdso_d

integer, parameter, public input_constants::do_se_is_kdso_d = 1

Definition at line 278 of file input_constants.F.

◆ do_se_is_slater

integer, parameter, public input_constants::do_se_is_slater = 2

Definition at line 278 of file input_constants.F.

◆ do_se_lr_none

integer, parameter, public input_constants::do_se_lr_none = 0

Definition at line 282 of file input_constants.F.

◆ do_se_lr_ewald

integer, parameter, public input_constants::do_se_lr_ewald = 1

Definition at line 282 of file input_constants.F.

◆ do_se_lr_ewald_r3

integer, parameter, public input_constants::do_se_lr_ewald_r3 = 2

Definition at line 282 of file input_constants.F.

◆ do_se_lr_ewald_gks

integer, parameter, public input_constants::do_se_lr_ewald_gks = 3

Definition at line 282 of file input_constants.F.

◆ do_par_atom

integer, parameter, public input_constants::do_par_atom = 0

Definition at line 287 of file input_constants.F.

◆ do_par_grid

integer, parameter, public input_constants::do_par_grid = 1

Definition at line 287 of file input_constants.F.

◆ do_qmmm_center_every_step

integer, parameter, public input_constants::do_qmmm_center_every_step = 0

Definition at line 290 of file input_constants.F.

◆ do_qmmm_center_setup_only

integer, parameter, public input_constants::do_qmmm_center_setup_only = 1

Definition at line 290 of file input_constants.F.

◆ do_qmmm_center_never

integer, parameter, public input_constants::do_qmmm_center_never = 2

Definition at line 290 of file input_constants.F.

◆ do_qmmm_center_max_minus_min

integer, parameter, public input_constants::do_qmmm_center_max_minus_min = 0

Definition at line 294 of file input_constants.F.

◆ do_qmmm_center_pbc_aware

integer, parameter, public input_constants::do_qmmm_center_pbc_aware = 1

Definition at line 294 of file input_constants.F.

◆ do_thermo_no_communication

integer, parameter, public input_constants::do_thermo_no_communication = 0

Definition at line 297 of file input_constants.F.

◆ do_thermo_communication

integer, parameter, public input_constants::do_thermo_communication = 1

Definition at line 297 of file input_constants.F.

◆ do_thermo_only_master

integer, parameter, public input_constants::do_thermo_only_master = 2

Definition at line 297 of file input_constants.F.

◆ transformation_normal

integer, parameter, public input_constants::transformation_normal = 1

Definition at line 302 of file input_constants.F.

◆ transformation_stage

integer, parameter, public input_constants::transformation_stage = 2

Definition at line 302 of file input_constants.F.

◆ propagator_pimd

integer, parameter, public input_constants::propagator_pimd = 1

Definition at line 306 of file input_constants.F.

◆ propagator_rpmd

integer, parameter, public input_constants::propagator_rpmd = 2

Definition at line 306 of file input_constants.F.

◆ propagator_cmd

integer, parameter, public input_constants::propagator_cmd = 3

Definition at line 306 of file input_constants.F.

◆ integrate_numeric

integer, parameter, public input_constants::integrate_numeric = 1

Definition at line 310 of file input_constants.F.

◆ integrate_exact

integer, parameter, public input_constants::integrate_exact = 2

Definition at line 310 of file input_constants.F.

◆ matrix_init_cholesky

integer, parameter, public input_constants::matrix_init_cholesky = 1

Definition at line 314 of file input_constants.F.

◆ matrix_init_diagonal

integer, parameter, public input_constants::matrix_init_diagonal = 2

Definition at line 314 of file input_constants.F.

◆ helium_cell_shape_none

integer, parameter, public input_constants::helium_cell_shape_none = 0

Definition at line 318 of file input_constants.F.

◆ helium_cell_shape_cube

integer, parameter, public input_constants::helium_cell_shape_cube = 1

Definition at line 318 of file input_constants.F.

◆ helium_cell_shape_octahedron

integer, parameter, public input_constants::helium_cell_shape_octahedron = 2

Definition at line 318 of file input_constants.F.

◆ helium_solute_intpot_none

integer, parameter, public input_constants::helium_solute_intpot_none = 0

Definition at line 323 of file input_constants.F.

◆ helium_solute_intpot_mwater

integer, parameter, public input_constants::helium_solute_intpot_mwater = 1

Definition at line 323 of file input_constants.F.

◆ helium_solute_intpot_ch5

integer, parameter, public input_constants::helium_solute_intpot_ch5 = 2

Definition at line 323 of file input_constants.F.

◆ helium_solute_intpot_runner_io

integer, parameter, public input_constants::helium_solute_intpot_runner_io = 3

Definition at line 323 of file input_constants.F.

◆ helium_solute_intpot_nnp

integer, parameter, public input_constants::helium_solute_intpot_nnp = 4

Definition at line 323 of file input_constants.F.

◆ helium_solute_intpot_cubetable

integer, parameter, public input_constants::helium_solute_intpot_cubetable = 5

Definition at line 323 of file input_constants.F.

◆ helium_forces_average

integer, parameter, public input_constants::helium_forces_average = 0

Definition at line 331 of file input_constants.F.

◆ helium_forces_last

integer, parameter, public input_constants::helium_forces_last = 1

Definition at line 331 of file input_constants.F.

◆ estimator_none

integer, parameter, public input_constants::estimator_none = 1

Definition at line 334 of file input_constants.F.

◆ estimator_parea

integer, parameter, public input_constants::estimator_parea = 2

Definition at line 334 of file input_constants.F.

◆ estimator_wnumber

integer, parameter, public input_constants::estimator_wnumber = 3

Definition at line 334 of file input_constants.F.

◆ estimator_pcycle

integer, parameter, public input_constants::estimator_pcycle = 4

Definition at line 334 of file input_constants.F.

◆ estimator_weighted

integer, parameter, public input_constants::estimator_weighted = 5

Definition at line 334 of file input_constants.F.

◆ estimator_normalization

integer, parameter, public input_constants::estimator_normalization = 6

Definition at line 334 of file input_constants.F.

◆ denominator_unity

integer, parameter, public input_constants::denominator_unity = 1

Definition at line 342 of file input_constants.F.

◆ denominator_natoms

integer, parameter, public input_constants::denominator_natoms = 2

Definition at line 342 of file input_constants.F.

◆ denominator_inertia

integer, parameter, public input_constants::denominator_inertia = 3

Definition at line 342 of file input_constants.F.

◆ denominator_rperp2

integer, parameter, public input_constants::denominator_rperp2 = 4

Definition at line 342 of file input_constants.F.

◆ helium_sampling_ceperley

integer, parameter, public input_constants::helium_sampling_ceperley = 0

Definition at line 348 of file input_constants.F.

◆ helium_sampling_worm

integer, parameter, public input_constants::helium_sampling_worm = 1

Definition at line 348 of file input_constants.F.

◆ helium_mdist_singlev

integer, parameter, public input_constants::helium_mdist_singlev = 1

Definition at line 352 of file input_constants.F.

◆ helium_mdist_uniform

integer, parameter, public input_constants::helium_mdist_uniform = 2

Definition at line 352 of file input_constants.F.

◆ helium_mdist_linear

integer, parameter, public input_constants::helium_mdist_linear = 3

Definition at line 352 of file input_constants.F.

◆ helium_mdist_quadratic

integer, parameter, public input_constants::helium_mdist_quadratic = 4

Definition at line 352 of file input_constants.F.

◆ helium_mdist_exponential

integer, parameter, public input_constants::helium_mdist_exponential = 5

Definition at line 352 of file input_constants.F.

◆ helium_mdist_gaussian

integer, parameter, public input_constants::helium_mdist_gaussian = 6

Definition at line 352 of file input_constants.F.

◆ perm_plain

integer, parameter, public input_constants::perm_plain = 1

Definition at line 359 of file input_constants.F.

◆ perm_cycle

integer, parameter, public input_constants::perm_cycle = 2

Definition at line 359 of file input_constants.F.

◆ do_fe_meta

integer, parameter, public input_constants::do_fe_meta = 0

Definition at line 363 of file input_constants.F.

◆ do_fe_ui

integer, parameter, public input_constants::do_fe_ui = 1

Definition at line 363 of file input_constants.F.

◆ do_fe_ac

integer, parameter, public input_constants::do_fe_ac = 2

Definition at line 363 of file input_constants.F.

◆ do_wall_none

integer, parameter, public input_constants::do_wall_none = 0

Definition at line 367 of file input_constants.F.

◆ do_wall_reflective

integer, parameter, public input_constants::do_wall_reflective = 1

Definition at line 367 of file input_constants.F.

◆ do_wall_quadratic

integer, parameter, public input_constants::do_wall_quadratic = 2

Definition at line 367 of file input_constants.F.

◆ do_wall_quartic

integer, parameter, public input_constants::do_wall_quartic = 3

Definition at line 367 of file input_constants.F.

◆ do_wall_gaussian

integer, parameter, public input_constants::do_wall_gaussian = 4

Definition at line 367 of file input_constants.F.

◆ do_wall_p

integer, parameter, public input_constants::do_wall_p = 0

Definition at line 373 of file input_constants.F.

◆ do_wall_m

integer, parameter, public input_constants::do_wall_m = 1

Definition at line 373 of file input_constants.F.

◆ dump_atomic

integer, parameter, public input_constants::dump_atomic = 1

Definition at line 376 of file input_constants.F.

◆ dump_xmol

integer, parameter, public input_constants::dump_xmol = 2

Definition at line 376 of file input_constants.F.

◆ dump_dcd

integer, parameter, public input_constants::dump_dcd = 3

Definition at line 376 of file input_constants.F.

◆ dump_pdb

integer, parameter, public input_constants::dump_pdb = 4

Definition at line 376 of file input_constants.F.

◆ dump_dcd_aligned_cell

integer, parameter, public input_constants::dump_dcd_aligned_cell = 5

Definition at line 376 of file input_constants.F.

◆ fmt_id_xyz

integer, parameter, public input_constants::fmt_id_xyz = 1

Definition at line 382 of file input_constants.F.

◆ fmt_id_pdb

integer, parameter, public input_constants::fmt_id_pdb = 2

Definition at line 382 of file input_constants.F.

◆ do_qmmm_none

integer, parameter, public input_constants::do_qmmm_none = 0

Definition at line 385 of file input_constants.F.

◆ do_qmmm_coulomb

integer, parameter, public input_constants::do_qmmm_coulomb = 1

Definition at line 385 of file input_constants.F.

◆ do_qmmm_gauss

integer, parameter, public input_constants::do_qmmm_gauss = 2

Definition at line 385 of file input_constants.F.

◆ do_qmmm_swave

integer, parameter, public input_constants::do_qmmm_swave = 3

Definition at line 385 of file input_constants.F.

◆ do_qmmm_pcharge

integer, parameter, public input_constants::do_qmmm_pcharge = 4

Definition at line 385 of file input_constants.F.

◆ do_qmmm_link_imomm

integer, parameter, public input_constants::do_qmmm_link_imomm = 1

Definition at line 385 of file input_constants.F.

◆ do_qmmm_link_gho

integer, parameter, public input_constants::do_qmmm_link_gho = 2

Definition at line 385 of file input_constants.F.

◆ do_qmmm_link_pseudo

integer, parameter, public input_constants::do_qmmm_link_pseudo = 3

Definition at line 385 of file input_constants.F.

◆ do_qmmm_center_none

integer, parameter, public input_constants::do_qmmm_center_none = 0

Definition at line 385 of file input_constants.F.

◆ do_qmmm_center_grid

integer, parameter, public input_constants::do_qmmm_center_grid = 1

Definition at line 385 of file input_constants.F.

◆ do_qmmm_wall_none

integer, parameter, public input_constants::do_qmmm_wall_none = 0

Definition at line 385 of file input_constants.F.

◆ do_qmmm_wall_reflective

integer, parameter, public input_constants::do_qmmm_wall_reflective = 1

Definition at line 385 of file input_constants.F.

◆ do_qmmm_wall_quadratic

integer, parameter, public input_constants::do_qmmm_wall_quadratic = 2

Definition at line 385 of file input_constants.F.

◆ do_qmmm_image_calcmatrix

integer, parameter, public input_constants::do_qmmm_image_calcmatrix = 0

Definition at line 385 of file input_constants.F.

◆ do_qmmm_image_iter

integer, parameter, public input_constants::do_qmmm_image_iter = 1

Definition at line 385 of file input_constants.F.

◆ calc_always

integer, parameter, public input_constants::calc_always = 0

Definition at line 401 of file input_constants.F.

◆ calc_once

integer, parameter, public input_constants::calc_once = 1

Definition at line 401 of file input_constants.F.

◆ calc_once_done

integer, parameter, public input_constants::calc_once_done = 2

Definition at line 401 of file input_constants.F.

◆ do_fm_mom_conserv_none

integer, parameter, public input_constants::do_fm_mom_conserv_none = 0

Definition at line 405 of file input_constants.F.

◆ do_fm_mom_conserv_equal_f

integer, parameter, public input_constants::do_fm_mom_conserv_equal_f = 1

Definition at line 405 of file input_constants.F.

◆ do_fm_mom_conserv_equal_a

integer, parameter, public input_constants::do_fm_mom_conserv_equal_a = 2

Definition at line 405 of file input_constants.F.

◆ do_fm_mom_conserv_core

integer, parameter, public input_constants::do_fm_mom_conserv_core = 0

Definition at line 409 of file input_constants.F.

◆ do_fm_mom_conserv_qm

integer, parameter, public input_constants::do_fm_mom_conserv_qm = 1

Definition at line 409 of file input_constants.F.

◆ do_fm_mom_conserv_buffer

integer, parameter, public input_constants::do_fm_mom_conserv_buffer = 2

Definition at line 409 of file input_constants.F.

◆ do_region_global

integer, parameter, public input_constants::do_region_global = 0

Definition at line 413 of file input_constants.F.

◆ do_region_molecule

integer, parameter, public input_constants::do_region_molecule = 1

Definition at line 413 of file input_constants.F.

◆ do_region_massive

integer, parameter, public input_constants::do_region_massive = 2

Definition at line 413 of file input_constants.F.

◆ do_region_none

integer, parameter, public input_constants::do_region_none = 3

Definition at line 413 of file input_constants.F.

◆ do_region_defined

integer, parameter, public input_constants::do_region_defined = 4

Definition at line 413 of file input_constants.F.

◆ do_bondparm_covalent

integer, parameter, public input_constants::do_bondparm_covalent = 0

Definition at line 413 of file input_constants.F.

◆ do_bondparm_vdw

integer, parameter, public input_constants::do_bondparm_vdw = 1

Definition at line 413 of file input_constants.F.

◆ do_skip_11

integer, parameter, public input_constants::do_skip_11 = 0

Definition at line 413 of file input_constants.F.

◆ do_skip_12

integer, parameter, public input_constants::do_skip_12 = 1

Definition at line 413 of file input_constants.F.

◆ do_skip_13

integer, parameter, public input_constants::do_skip_13 = 2

Definition at line 413 of file input_constants.F.

◆ do_skip_14

integer, parameter, public input_constants::do_skip_14 = 3

Definition at line 413 of file input_constants.F.

◆ do_conn_psf

integer, parameter, public input_constants::do_conn_psf = 1

Definition at line 413 of file input_constants.F.

◆ do_conn_psf_u

integer, parameter, public input_constants::do_conn_psf_u = 2

Definition at line 413 of file input_constants.F.

◆ do_conn_generate

integer, parameter, public input_constants::do_conn_generate = 3

Definition at line 413 of file input_constants.F.

◆ do_conn_off

integer, parameter, public input_constants::do_conn_off = 4

Definition at line 413 of file input_constants.F.

◆ do_conn_mol_set

integer, parameter, public input_constants::do_conn_mol_set = 5

Definition at line 413 of file input_constants.F.

◆ do_conn_g87

integer, parameter, public input_constants::do_conn_g87 = 6

Definition at line 413 of file input_constants.F.

◆ do_conn_g96

integer, parameter, public input_constants::do_conn_g96 = 7

Definition at line 413 of file input_constants.F.

◆ do_conn_amb7

integer, parameter, public input_constants::do_conn_amb7 = 8

Definition at line 413 of file input_constants.F.

◆ do_conn_user

integer, parameter, public input_constants::do_conn_user = 9

Definition at line 413 of file input_constants.F.

◆ do_coord_off

integer, parameter, public input_constants::do_coord_off = 0

Definition at line 413 of file input_constants.F.

◆ do_coord_pdb

integer, parameter, public input_constants::do_coord_pdb = 1

Definition at line 413 of file input_constants.F.

◆ do_coord_xyz

integer, parameter, public input_constants::do_coord_xyz = 2

Definition at line 413 of file input_constants.F.

◆ do_coord_g96

integer, parameter, public input_constants::do_coord_g96 = 3

Definition at line 413 of file input_constants.F.

◆ do_coord_crd

integer, parameter, public input_constants::do_coord_crd = 4

Definition at line 413 of file input_constants.F.

◆ do_coord_cif

integer, parameter, public input_constants::do_coord_cif = 5

Definition at line 413 of file input_constants.F.

◆ do_coord_xtl

integer, parameter, public input_constants::do_coord_xtl = 6

Definition at line 413 of file input_constants.F.

◆ do_coord_cp2k

integer, parameter, public input_constants::do_coord_cp2k = 7

Definition at line 413 of file input_constants.F.

◆ do_stress_none

integer, parameter, public input_constants::do_stress_none = 0

Definition at line 442 of file input_constants.F.

◆ do_stress_analytical

integer, parameter, public input_constants::do_stress_analytical = 1

Definition at line 442 of file input_constants.F.

◆ do_stress_numerical

integer, parameter, public input_constants::do_stress_numerical = 2

Definition at line 442 of file input_constants.F.

◆ do_stress_diagonal_anal

integer, parameter, public input_constants::do_stress_diagonal_anal = 3

Definition at line 442 of file input_constants.F.

◆ do_stress_diagonal_numer

integer, parameter, public input_constants::do_stress_diagonal_numer = 4

Definition at line 442 of file input_constants.F.

◆ do_mc_traditional

integer, parameter, public input_constants::do_mc_traditional = 0

Definition at line 448 of file input_constants.F.

◆ do_mc_gemc_nvt

integer, parameter, public input_constants::do_mc_gemc_nvt = 1

Definition at line 448 of file input_constants.F.

◆ do_mc_gemc_npt

integer, parameter, public input_constants::do_mc_gemc_npt = 2

Definition at line 448 of file input_constants.F.

◆ do_mc_virial

integer, parameter, public input_constants::do_mc_virial = 3

Definition at line 448 of file input_constants.F.

◆ do_loc_none

integer, parameter, public input_constants::do_loc_none = 0

Definition at line 453 of file input_constants.F.

◆ do_loc_jacobi

integer, parameter, public input_constants::do_loc_jacobi = 1

Definition at line 453 of file input_constants.F.

◆ do_loc_crazy

integer, parameter, public input_constants::do_loc_crazy = 2

Definition at line 453 of file input_constants.F.

◆ do_loc_direct

integer, parameter, public input_constants::do_loc_direct = 3

Definition at line 453 of file input_constants.F.

◆ do_loc_l1_norm_sd

integer, parameter, public input_constants::do_loc_l1_norm_sd = 4

Definition at line 453 of file input_constants.F.

◆ do_loc_scdm

integer, parameter, public input_constants::do_loc_scdm = 5

Definition at line 453 of file input_constants.F.

◆ do_loc_gapo

integer, parameter, public input_constants::do_loc_gapo = 6

Definition at line 453 of file input_constants.F.

◆ do_loc_cpo_atomic

integer, parameter, public input_constants::do_loc_cpo_atomic = 0

Definition at line 461 of file input_constants.F.

◆ do_loc_cpo_restart

integer, parameter, public input_constants::do_loc_cpo_restart = 1

Definition at line 461 of file input_constants.F.

◆ do_loc_cpo_random

integer, parameter, public input_constants::do_loc_cpo_random = 2

Definition at line 461 of file input_constants.F.

◆ do_loc_cpo_space_wan

integer, parameter, public input_constants::do_loc_cpo_space_wan = 0

Definition at line 465 of file input_constants.F.

◆ do_loc_cpo_space_nmo

integer, parameter, public input_constants::do_loc_cpo_space_nmo = 1

Definition at line 465 of file input_constants.F.

◆ do_loc_min

integer, parameter, public input_constants::do_loc_min = 0

Definition at line 468 of file input_constants.F.

◆ do_loc_max

integer, parameter, public input_constants::do_loc_max = 1

Definition at line 468 of file input_constants.F.

◆ op_loc_berry

integer, parameter, public input_constants::op_loc_berry = 0

Definition at line 468 of file input_constants.F.

◆ op_loc_boys

integer, parameter, public input_constants::op_loc_boys = 1

Definition at line 468 of file input_constants.F.

◆ op_loc_pipek

integer, parameter, public input_constants::op_loc_pipek = 2

Definition at line 468 of file input_constants.F.

◆ op_loc_l1_norm

integer, parameter, public input_constants::op_loc_l1_norm = 3

Definition at line 468 of file input_constants.F.

◆ state_loc_all

integer, parameter, public input_constants::state_loc_all = 0

Definition at line 468 of file input_constants.F.

◆ state_loc_range

integer, parameter, public input_constants::state_loc_range = 1

Definition at line 468 of file input_constants.F.

◆ state_loc_list

integer, parameter, public input_constants::state_loc_list = 2

Definition at line 468 of file input_constants.F.

◆ energy_loc_range

integer, parameter, public input_constants::energy_loc_range = 3

Definition at line 468 of file input_constants.F.

◆ state_loc_none

integer, parameter, public input_constants::state_loc_none = 4

Definition at line 468 of file input_constants.F.

◆ state_loc_mixed

integer, parameter, public input_constants::state_loc_mixed = 5

Definition at line 468 of file input_constants.F.

◆ do_loc_homo

integer, parameter, public input_constants::do_loc_homo = 0

Definition at line 481 of file input_constants.F.

◆ do_loc_lumo

integer, parameter, public input_constants::do_loc_lumo = 1

Definition at line 481 of file input_constants.F.

◆ do_loc_both

integer, parameter, public input_constants::do_loc_both = 2

Definition at line 481 of file input_constants.F.

◆ do_loc_mixed

integer, parameter, public input_constants::do_loc_mixed = 3

Definition at line 481 of file input_constants.F.

◆ orb_s

integer, parameter, public input_constants::orb_s = 0

Definition at line 486 of file input_constants.F.

◆ orb_px

integer, parameter, public input_constants::orb_px = 1

Definition at line 486 of file input_constants.F.

◆ orb_py

integer, parameter, public input_constants::orb_py = 2

Definition at line 486 of file input_constants.F.

◆ orb_pz

integer, parameter, public input_constants::orb_pz = 3

Definition at line 486 of file input_constants.F.

◆ orb_dxy

integer, parameter, public input_constants::orb_dxy = 4

Definition at line 486 of file input_constants.F.

◆ orb_dyz

integer, parameter, public input_constants::orb_dyz = 5

Definition at line 486 of file input_constants.F.

◆ orb_dzx

integer, parameter, public input_constants::orb_dzx = 6

Definition at line 486 of file input_constants.F.

◆ orb_dx2

integer, parameter, public input_constants::orb_dx2 = 7

Definition at line 486 of file input_constants.F.

◆ orb_dy2

integer, parameter, public input_constants::orb_dy2 = 8

Definition at line 486 of file input_constants.F.

◆ orb_dz2

integer, parameter, public input_constants::orb_dz2 = 9

Definition at line 486 of file input_constants.F.

◆ use_mom_ref_com

integer, parameter, public input_constants::use_mom_ref_com = 0

Definition at line 497 of file input_constants.F.

◆ use_mom_ref_coac

integer, parameter, public input_constants::use_mom_ref_coac = 1

Definition at line 497 of file input_constants.F.

◆ use_mom_ref_user

integer, parameter, public input_constants::use_mom_ref_user = 2

Definition at line 497 of file input_constants.F.

◆ use_mom_ref_zero

integer, parameter, public input_constants::use_mom_ref_zero = 3

Definition at line 497 of file input_constants.F.

◆ current_gauge_r

integer, parameter, public input_constants::current_gauge_r = 1

Definition at line 502 of file input_constants.F.

◆ current_gauge_r_and_step_func

integer, parameter, public input_constants::current_gauge_r_and_step_func = 2

Definition at line 502 of file input_constants.F.

◆ current_gauge_atom

integer, parameter, public input_constants::current_gauge_atom = 3

Definition at line 502 of file input_constants.F.

◆ current_orb_center_wannier

integer, parameter, public input_constants::current_orb_center_wannier = 1

Definition at line 502 of file input_constants.F.

◆ current_orb_center_common

integer, parameter, public input_constants::current_orb_center_common = 2

Definition at line 502 of file input_constants.F.

◆ current_orb_center_atom

integer, parameter, public input_constants::current_orb_center_atom = 3

Definition at line 502 of file input_constants.F.

◆ current_orb_center_box

integer, parameter, public input_constants::current_orb_center_box = 4

Definition at line 502 of file input_constants.F.

◆ ot_mini_sd

integer, parameter, public input_constants::ot_mini_sd = 1

Definition at line 510 of file input_constants.F.

◆ ot_mini_cg

integer, parameter, public input_constants::ot_mini_cg = 2

Definition at line 510 of file input_constants.F.

◆ ot_mini_diis

integer, parameter, public input_constants::ot_mini_diis = 3

Definition at line 510 of file input_constants.F.

◆ ot_mini_broyden

integer, parameter, public input_constants::ot_mini_broyden = 4

Definition at line 510 of file input_constants.F.

◆ ot_algo_taylor_or_diag

integer, parameter, public input_constants::ot_algo_taylor_or_diag = 1

Definition at line 511 of file input_constants.F.

◆ ot_algo_irac

integer, parameter, public input_constants::ot_algo_irac = 2

Definition at line 511 of file input_constants.F.

◆ ot_chol_irac

integer, parameter, public input_constants::ot_chol_irac = 1

Definition at line 512 of file input_constants.F.

◆ ot_poly_irac

integer, parameter, public input_constants::ot_poly_irac = 2

Definition at line 512 of file input_constants.F.

◆ ot_lwdn_irac

integer, parameter, public input_constants::ot_lwdn_irac = 3

Definition at line 512 of file input_constants.F.

◆ ls_none

integer, parameter, public input_constants::ls_none = 1

Definition at line 513 of file input_constants.F.

◆ ls_2pnt

integer, parameter, public input_constants::ls_2pnt = 2

Definition at line 513 of file input_constants.F.

◆ ls_3pnt

integer, parameter, public input_constants::ls_3pnt = 3

Definition at line 513 of file input_constants.F.

◆ ls_gold

integer, parameter, public input_constants::ls_gold = 4

Definition at line 513 of file input_constants.F.

◆ ls_fit

integer, parameter, public input_constants::ls_fit = 5

Definition at line 513 of file input_constants.F.

◆ ot_precond_none

integer, parameter, public input_constants::ot_precond_none = 0

Definition at line 514 of file input_constants.F.

◆ ot_precond_full_single

integer, parameter, public input_constants::ot_precond_full_single = 1

Definition at line 514 of file input_constants.F.

◆ ot_precond_full_kinetic

integer, parameter, public input_constants::ot_precond_full_kinetic = 2

Definition at line 514 of file input_constants.F.

◆ ot_precond_s_inverse

integer, parameter, public input_constants::ot_precond_s_inverse = 3

Definition at line 514 of file input_constants.F.

◆ ot_precond_full_all

integer, parameter, public input_constants::ot_precond_full_all = 5

Definition at line 514 of file input_constants.F.

◆ ot_precond_full_single_inverse

integer, parameter, public input_constants::ot_precond_full_single_inverse = 6

Definition at line 514 of file input_constants.F.

◆ precond_mlp

integer, parameter, public input_constants::precond_mlp = 7

Definition at line 514 of file input_constants.F.

◆ ot_precond_solver_default

integer, parameter, public input_constants::ot_precond_solver_default = 1

Definition at line 521 of file input_constants.F.

◆ ot_precond_solver_inv_chol

integer, parameter, public input_constants::ot_precond_solver_inv_chol = 2

Definition at line 521 of file input_constants.F.

◆ ot_precond_solver_direct

integer, parameter, public input_constants::ot_precond_solver_direct = 3

Definition at line 521 of file input_constants.F.

◆ ot_precond_solver_update

integer, parameter, public input_constants::ot_precond_solver_update = 4

Definition at line 521 of file input_constants.F.

◆ diag_standard

integer, parameter, public input_constants::diag_standard = 1

Definition at line 526 of file input_constants.F.

◆ diag_ot

integer, parameter, public input_constants::diag_ot = 2

Definition at line 526 of file input_constants.F.

◆ diag_block_krylov

integer, parameter, public input_constants::diag_block_krylov = 3

Definition at line 526 of file input_constants.F.

◆ diag_block_davidson

integer, parameter, public input_constants::diag_block_davidson = 4

Definition at line 526 of file input_constants.F.

◆ diag_filter_matrix

integer, parameter, public input_constants::diag_filter_matrix = 5

Definition at line 526 of file input_constants.F.

◆ default_lbfgs_method_id

integer, parameter, public input_constants::default_lbfgs_method_id = 1

Definition at line 532 of file input_constants.F.

◆ default_bfgs_method_id

integer, parameter, public input_constants::default_bfgs_method_id = 2

Definition at line 532 of file input_constants.F.

◆ default_cg_method_id

integer, parameter, public input_constants::default_cg_method_id = 3

Definition at line 532 of file input_constants.F.

◆ default_minimization_method_id

integer, parameter, public input_constants::default_minimization_method_id = 1

Definition at line 536 of file input_constants.F.

◆ default_ts_method_id

integer, parameter, public input_constants::default_ts_method_id = 2

Definition at line 536 of file input_constants.F.

◆ default_cell_method_id

integer, parameter, public input_constants::default_cell_method_id = 3

Definition at line 536 of file input_constants.F.

◆ default_shellcore_method_id

integer, parameter, public input_constants::default_shellcore_method_id = 4

Definition at line 536 of file input_constants.F.

◆ none_ts_method_id

integer, parameter, public input_constants::none_ts_method_id = 0

Definition at line 541 of file input_constants.F.

◆ default_dimer_method_id

integer, parameter, public input_constants::default_dimer_method_id = 1

Definition at line 541 of file input_constants.F.

◆ do_first_rotation_step

integer, parameter, public input_constants::do_first_rotation_step = 0

Definition at line 544 of file input_constants.F.

◆ do_second_rotation_step

integer, parameter, public input_constants::do_second_rotation_step = 1

Definition at line 544 of file input_constants.F.

◆ do_third_rotation_step

integer, parameter, public input_constants::do_third_rotation_step = 2

Definition at line 544 of file input_constants.F.

◆ default_cell_geo_opt_id

integer, parameter, public input_constants::default_cell_geo_opt_id = 0

Definition at line 548 of file input_constants.F.

◆ default_cell_md_id

integer, parameter, public input_constants::default_cell_md_id = 1

Definition at line 548 of file input_constants.F.

◆ default_cell_direct_id

integer, parameter, public input_constants::default_cell_direct_id = 2

Definition at line 548 of file input_constants.F.

◆ xc_funct_no_shortcut

integer, parameter, public input_constants::xc_funct_no_shortcut = 0

Definition at line 552 of file input_constants.F.

◆ xc_funct_blyp

integer, parameter, public input_constants::xc_funct_blyp = 1

Definition at line 552 of file input_constants.F.

◆ xc_funct_pade

integer, parameter, public input_constants::xc_funct_pade = 2

Definition at line 552 of file input_constants.F.

◆ xc_funct_pbe

integer, parameter, public input_constants::xc_funct_pbe = 3

Definition at line 552 of file input_constants.F.

◆ xc_funct_tpss

integer, parameter, public input_constants::xc_funct_tpss = 4

Definition at line 552 of file input_constants.F.

◆ xc_funct_hcth120

integer, parameter, public input_constants::xc_funct_hcth120 = 5

Definition at line 552 of file input_constants.F.

◆ xc_funct_olyp

integer, parameter, public input_constants::xc_funct_olyp = 6

Definition at line 552 of file input_constants.F.

◆ xc_funct_bp

integer, parameter, public input_constants::xc_funct_bp = 7

Definition at line 552 of file input_constants.F.

◆ xc_none

integer, parameter, public input_constants::xc_none = 8

Definition at line 552 of file input_constants.F.

◆ xc_funct_xwpbe

integer, parameter, public input_constants::xc_funct_xwpbe = 9

Definition at line 552 of file input_constants.F.

◆ xc_funct_b3lyp

integer, parameter, public input_constants::xc_funct_b3lyp = 10

Definition at line 552 of file input_constants.F.

◆ xc_funct_pbe0

integer, parameter, public input_constants::xc_funct_pbe0 = 11

Definition at line 552 of file input_constants.F.

◆ xc_funct_beefvdw

integer, parameter, public input_constants::xc_funct_beefvdw = 12

Definition at line 552 of file input_constants.F.

◆ fxc_none

integer, parameter, public input_constants::fxc_none = 0

Definition at line 565 of file input_constants.F.

◆ fxc_funct_pade

integer, parameter, public input_constants::fxc_funct_pade = 1

Definition at line 565 of file input_constants.F.

◆ fxc_funct_lda

integer, parameter, public input_constants::fxc_funct_lda = 2

Definition at line 565 of file input_constants.F.

◆ fxc_funct_gga

integer, parameter, public input_constants::fxc_funct_gga = 3

Definition at line 565 of file input_constants.F.

◆ sic_none

integer, parameter, public input_constants::sic_none = 0

Definition at line 569 of file input_constants.F.

◆ sic_mauri_us

integer, parameter, public input_constants::sic_mauri_us = 1

Definition at line 569 of file input_constants.F.

◆ sic_mauri_spz

integer, parameter, public input_constants::sic_mauri_spz = 2

Definition at line 569 of file input_constants.F.

◆ sic_ad

integer, parameter, public input_constants::sic_ad = 3

Definition at line 569 of file input_constants.F.

◆ sic_eo

integer, parameter, public input_constants::sic_eo = 4

Definition at line 569 of file input_constants.F.

◆ sic_list_all

integer, parameter, public input_constants::sic_list_all = 1

Definition at line 574 of file input_constants.F.

◆ sic_list_unpaired

integer, parameter, public input_constants::sic_list_unpaired = 2

Definition at line 574 of file input_constants.F.

◆ tddfpt_singlet

integer, parameter, public input_constants::tddfpt_singlet = 0

Definition at line 576 of file input_constants.F.

◆ tddfpt_triplet

integer, parameter, public input_constants::tddfpt_triplet = 1

Definition at line 576 of file input_constants.F.

◆ tddfpt_spin_cons

integer, parameter, public input_constants::tddfpt_spin_cons = 2

Definition at line 576 of file input_constants.F.

◆ tddfpt_spin_flip

integer, parameter, public input_constants::tddfpt_spin_flip = 3

Definition at line 576 of file input_constants.F.

◆ tddfpt_lanczos

integer, parameter, public input_constants::tddfpt_lanczos = 0

Definition at line 580 of file input_constants.F.

◆ tddfpt_davidson

integer, parameter, public input_constants::tddfpt_davidson = 1

Definition at line 580 of file input_constants.F.

◆ tddfpt_kernel_none

integer, parameter, public input_constants::tddfpt_kernel_none = 2

Definition at line 582 of file input_constants.F.

◆ tddfpt_kernel_full

integer, parameter, public input_constants::tddfpt_kernel_full = 1

Definition at line 582 of file input_constants.F.

◆ tddfpt_kernel_stda

integer, parameter, public input_constants::tddfpt_kernel_stda = 0

Definition at line 582 of file input_constants.F.

◆ oe_none

integer, parameter, public input_constants::oe_none = 0

Definition at line 585 of file input_constants.F.

◆ oe_lb

integer, parameter, public input_constants::oe_lb = 1

Definition at line 585 of file input_constants.F.

◆ oe_gllb

integer, parameter, public input_constants::oe_gllb = 2

Definition at line 585 of file input_constants.F.

◆ oe_saop

integer, parameter, public input_constants::oe_saop = 3

Definition at line 585 of file input_constants.F.

◆ oe_sic

integer, parameter, public input_constants::oe_sic = 44

Definition at line 585 of file input_constants.F.

◆ oe_shift

integer, parameter, public input_constants::oe_shift = 4

Definition at line 585 of file input_constants.F.

◆ no_excitations

integer, parameter, public input_constants::no_excitations = 0

Definition at line 591 of file input_constants.F.

◆ tddfpt_excitations

integer, parameter, public input_constants::tddfpt_excitations = 1

Definition at line 591 of file input_constants.F.

◆ xc_vdw_fun_none

integer, parameter, public input_constants::xc_vdw_fun_none = 100

Definition at line 593 of file input_constants.F.

◆ xc_vdw_fun_pairpot

integer, parameter, public input_constants::xc_vdw_fun_pairpot = 101

Definition at line 593 of file input_constants.F.

◆ xc_vdw_fun_nonloc

integer, parameter, public input_constants::xc_vdw_fun_nonloc = 102

Definition at line 593 of file input_constants.F.

◆ vdw_pairpot_dftd2

integer, parameter, public input_constants::vdw_pairpot_dftd2 = 1

Definition at line 596 of file input_constants.F.

◆ vdw_pairpot_dftd3

integer, parameter, public input_constants::vdw_pairpot_dftd3 = 2

Definition at line 596 of file input_constants.F.

◆ vdw_pairpot_dftd3bj

integer, parameter, public input_constants::vdw_pairpot_dftd3bj = 3

Definition at line 596 of file input_constants.F.

◆ vdw_pairpot_dftd4

integer, parameter, public input_constants::vdw_pairpot_dftd4 = 4

Definition at line 596 of file input_constants.F.

◆ vdw_nl_drsll

integer, parameter, public input_constants::vdw_nl_drsll = 1

Definition at line 600 of file input_constants.F.

◆ vdw_nl_lmkll

integer, parameter, public input_constants::vdw_nl_lmkll = 2

Definition at line 600 of file input_constants.F.

◆ vdw_nl_rvv10

integer, parameter, public input_constants::vdw_nl_rvv10 = 3

Definition at line 600 of file input_constants.F.

◆ rel_none

integer, parameter, public input_constants::rel_none = 0

Definition at line 605 of file input_constants.F.

◆ rel_dkh

integer, parameter, public input_constants::rel_dkh = 1

Definition at line 605 of file input_constants.F.

◆ rel_zora

integer, parameter, public input_constants::rel_zora = 2

Definition at line 605 of file input_constants.F.

◆ rel_zora_full

integer, parameter, public input_constants::rel_zora_full = 100

Definition at line 608 of file input_constants.F.

◆ rel_zora_mp

integer, parameter, public input_constants::rel_zora_mp = 101

Definition at line 608 of file input_constants.F.

◆ rel_sczora_mp

integer, parameter, public input_constants::rel_sczora_mp = 102

Definition at line 608 of file input_constants.F.

◆ rel_trans_full

integer, parameter, public input_constants::rel_trans_full = 0

Definition at line 611 of file input_constants.F.

◆ rel_trans_molecule

integer, parameter, public input_constants::rel_trans_molecule = 1

Definition at line 611 of file input_constants.F.

◆ rel_trans_atom

integer, parameter, public input_constants::rel_trans_atom = 2

Definition at line 611 of file input_constants.F.

◆ rel_pot_full

integer, parameter, public input_constants::rel_pot_full = 0

Definition at line 614 of file input_constants.F.

◆ rel_pot_erfc

integer, parameter, public input_constants::rel_pot_erfc = 1

Definition at line 614 of file input_constants.F.

◆ do_add

integer, parameter, public input_constants::do_add = 1

Definition at line 617 of file input_constants.F.

◆ do_remove

integer, parameter, public input_constants::do_remove = 2

Definition at line 617 of file input_constants.F.

◆ xc_pot_energy_none

integer, parameter, public input_constants::xc_pot_energy_none = 0

Definition at line 620 of file input_constants.F.

◆ xc_pot_energy_xc_functional

integer, parameter, public input_constants::xc_pot_energy_xc_functional = 1

Definition at line 620 of file input_constants.F.

◆ xc_pot_energy_sum_eigenvalues

integer, parameter, public input_constants::xc_pot_energy_sum_eigenvalues = 2

Definition at line 620 of file input_constants.F.

◆ xc_pot_none

integer, parameter, public input_constants::xc_pot_none = 1000

Definition at line 624 of file input_constants.F.

◆ xc_pot_saop

integer, parameter, public input_constants::xc_pot_saop = 1001

Definition at line 624 of file input_constants.F.

◆ xtb_vdw_type_none

integer, parameter, public input_constants::xtb_vdw_type_none = 0

Definition at line 627 of file input_constants.F.

◆ xtb_vdw_type_d3

integer, parameter, public input_constants::xtb_vdw_type_d3 = 1

Definition at line 627 of file input_constants.F.

◆ xtb_vdw_type_d4

integer, parameter, public input_constants::xtb_vdw_type_d4 = 2

Definition at line 627 of file input_constants.F.

◆ shape_function_gaussian

integer, parameter, public input_constants::shape_function_gaussian = 1

Definition at line 632 of file input_constants.F.

◆ shape_function_density

integer, parameter, public input_constants::shape_function_density = 2

Definition at line 632 of file input_constants.F.

◆ ref_charge_atomic

integer, parameter, public input_constants::ref_charge_atomic = 100

Definition at line 634 of file input_constants.F.

◆ ref_charge_mulliken

integer, parameter, public input_constants::ref_charge_mulliken = 200

Definition at line 634 of file input_constants.F.

◆ radius_covalent

integer, parameter, public input_constants::radius_covalent = 10

Definition at line 636 of file input_constants.F.

◆ radius_user

integer, parameter, public input_constants::radius_user = 11

Definition at line 636 of file input_constants.F.

◆ radius_single

integer, parameter, public input_constants::radius_single = 12

Definition at line 636 of file input_constants.F.

◆ radius_vdw

integer, parameter, public input_constants::radius_vdw = 13

Definition at line 636 of file input_constants.F.

◆ radius_default

integer, parameter, public input_constants::radius_default = 14

Definition at line 636 of file input_constants.F.

◆ voro_radii_unity

integer, parameter, public input_constants::voro_radii_unity = 100

Definition at line 643 of file input_constants.F.

◆ voro_radii_vdw

integer, parameter, public input_constants::voro_radii_vdw = 101

Definition at line 643 of file input_constants.F.

◆ voro_radii_cov

integer, parameter, public input_constants::voro_radii_cov = 102

Definition at line 643 of file input_constants.F.

◆ voro_radii_user

integer, parameter, public input_constants::voro_radii_user = 103

Definition at line 643 of file input_constants.F.

◆ bqb_opt_off

integer, parameter, public input_constants::bqb_opt_off = 100

Definition at line 649 of file input_constants.F.

◆ bqb_opt_quick

integer, parameter, public input_constants::bqb_opt_quick = 101

Definition at line 649 of file input_constants.F.

◆ bqb_opt_normal

integer, parameter, public input_constants::bqb_opt_normal = 102

Definition at line 649 of file input_constants.F.

◆ bqb_opt_patient

integer, parameter, public input_constants::bqb_opt_patient = 103

Definition at line 649 of file input_constants.F.

◆ bqb_opt_exhaustive

integer, parameter, public input_constants::bqb_opt_exhaustive = 104

Definition at line 649 of file input_constants.F.

◆ mao_basis_orb

integer, parameter, public input_constants::mao_basis_orb = 2000

Definition at line 656 of file input_constants.F.

◆ mao_basis_prim

integer, parameter, public input_constants::mao_basis_prim = 2001

Definition at line 656 of file input_constants.F.

◆ mao_basis_ext

integer, parameter, public input_constants::mao_basis_ext = 2002

Definition at line 656 of file input_constants.F.

◆ do_iaoloc_pm2

integer, parameter, public input_constants::do_iaoloc_pm2 = 100

Definition at line 661 of file input_constants.F.

◆ do_iaoloc_pm4

integer, parameter, public input_constants::do_iaoloc_pm4 = 200

Definition at line 661 of file input_constants.F.

◆ do_iaoloc_l1

integer, parameter, public input_constants::do_iaoloc_l1 = 300

Definition at line 661 of file input_constants.F.

◆ do_iaoloc_enone

integer, parameter, public input_constants::do_iaoloc_enone = 1000

Definition at line 661 of file input_constants.F.

◆ do_iaoloc_energy

integer, parameter, public input_constants::do_iaoloc_energy = 1001

Definition at line 661 of file input_constants.F.

◆ do_iaoloc_occ

integer, parameter, public input_constants::do_iaoloc_occ = 1002

Definition at line 661 of file input_constants.F.

◆ xas_none

integer, parameter, public input_constants::xas_none = 0

Definition at line 669 of file input_constants.F.

◆ xas_tp_hh

integer, parameter, public input_constants::xas_tp_hh = 1

Definition at line 669 of file input_constants.F.

◆ xas_tp_fh

integer, parameter, public input_constants::xas_tp_fh = 2

Definition at line 669 of file input_constants.F.

◆ xes_tp_val

integer, parameter, public input_constants::xes_tp_val = 3

Definition at line 669 of file input_constants.F.

◆ xas_tp_xhh

integer, parameter, public input_constants::xas_tp_xhh = 4

Definition at line 669 of file input_constants.F.

◆ xas_tp_xfh

integer, parameter, public input_constants::xas_tp_xfh = 5

Definition at line 669 of file input_constants.F.

◆ xas_dscf

integer, parameter, public input_constants::xas_dscf = 6

Definition at line 669 of file input_constants.F.

◆ xas_tp_flex

integer, parameter, public input_constants::xas_tp_flex = 7

Definition at line 669 of file input_constants.F.

◆ xas_not_excited

integer, parameter, public input_constants::xas_not_excited = 0

Definition at line 677 of file input_constants.F.

◆ xas_1s_type

integer, parameter, public input_constants::xas_1s_type = 1

Definition at line 677 of file input_constants.F.

◆ xas_2s_type

integer, parameter, public input_constants::xas_2s_type = 2

Definition at line 677 of file input_constants.F.

◆ xas_2p_type

integer, parameter, public input_constants::xas_2p_type = 3

Definition at line 677 of file input_constants.F.

◆ xas_3s_type

integer, parameter, public input_constants::xas_3s_type = 4

Definition at line 677 of file input_constants.F.

◆ xas_3p_type

integer, parameter, public input_constants::xas_3p_type = 5

Definition at line 677 of file input_constants.F.

◆ xas_3d_type

integer, parameter, public input_constants::xas_3d_type = 6

Definition at line 677 of file input_constants.F.

◆ xas_4s_type

integer, parameter, public input_constants::xas_4s_type = 7

Definition at line 677 of file input_constants.F.

◆ xas_4p_type

integer, parameter, public input_constants::xas_4p_type = 8

Definition at line 677 of file input_constants.F.

◆ xas_4d_type

integer, parameter, public input_constants::xas_4d_type = 9

Definition at line 677 of file input_constants.F.

◆ xas_4f_type

integer, parameter, public input_constants::xas_4f_type = 10

Definition at line 677 of file input_constants.F.

◆ xas_dip_len

integer, parameter, public input_constants::xas_dip_len = 1

Definition at line 688 of file input_constants.F.

◆ xas_dip_vel

integer, parameter, public input_constants::xas_dip_vel = 2

Definition at line 688 of file input_constants.F.

◆ xas_scf_default

integer, parameter, public input_constants::xas_scf_default = 0

Definition at line 690 of file input_constants.F.

◆ xas_scf_general

integer, parameter, public input_constants::xas_scf_general = 1

Definition at line 690 of file input_constants.F.

◆ xas_tdp_by_index

integer, parameter, public input_constants::xas_tdp_by_index = 1

Definition at line 694 of file input_constants.F.

◆ xas_tdp_by_kind

integer, parameter, public input_constants::xas_tdp_by_kind = 2

Definition at line 694 of file input_constants.F.

◆ xas_tdp_roks

integer, parameter, public input_constants::xas_tdp_roks = 1

Definition at line 694 of file input_constants.F.

◆ xas_tdp_uks

integer, parameter, public input_constants::xas_tdp_uks = 2

Definition at line 694 of file input_constants.F.

◆ tddfpt_dipole_berry

integer, parameter, public input_constants::tddfpt_dipole_berry = 1

Definition at line 700 of file input_constants.F.

◆ tddfpt_dipole_length

integer, parameter, public input_constants::tddfpt_dipole_length = 2

Definition at line 700 of file input_constants.F.

◆ tddfpt_dipole_velocity

integer, parameter, public input_constants::tddfpt_dipole_velocity = 3

Definition at line 700 of file input_constants.F.

◆ xc_kernel_method_best

integer, parameter, public input_constants::xc_kernel_method_best = 100

Definition at line 705 of file input_constants.F.

◆ xc_kernel_method_analytic

integer, parameter, public input_constants::xc_kernel_method_analytic = 101

Definition at line 705 of file input_constants.F.

◆ xc_kernel_method_numeric

integer, parameter, public input_constants::xc_kernel_method_numeric = 102

Definition at line 705 of file input_constants.F.

◆ lr_none

integer, parameter, public input_constants::lr_none = 0

Definition at line 710 of file input_constants.F.

◆ lr_chemshift

integer, parameter, public input_constants::lr_chemshift = 1

Definition at line 710 of file input_constants.F.

◆ lr_gtensor

integer, parameter, public input_constants::lr_gtensor = 2

Definition at line 710 of file input_constants.F.

◆ lr_current

integer, parameter, public input_constants::lr_current = 3

Definition at line 710 of file input_constants.F.

◆ use_bazant_eip

integer, parameter, public input_constants::use_bazant_eip = 1

Definition at line 716 of file input_constants.F.

◆ use_lenosky_eip

integer, parameter, public input_constants::use_lenosky_eip = 2

Definition at line 716 of file input_constants.F.

◆ do_ddapc_restraint

integer, parameter, public input_constants::do_ddapc_restraint = 773

Definition at line 720 of file input_constants.F.

◆ do_ddapc_constraint

integer, parameter, public input_constants::do_ddapc_constraint = 774

Definition at line 720 of file input_constants.F.

◆ outer_scf_ddapc_constraint

integer, parameter, public input_constants::outer_scf_ddapc_constraint = 123

Definition at line 724 of file input_constants.F.

◆ outer_scf_s2_constraint

integer, parameter, public input_constants::outer_scf_s2_constraint = 124

Definition at line 724 of file input_constants.F.

◆ outer_scf_becke_constraint

integer, parameter, public input_constants::outer_scf_becke_constraint = 125

Definition at line 724 of file input_constants.F.

◆ outer_scf_none

integer, parameter, public input_constants::outer_scf_none = 126

Definition at line 724 of file input_constants.F.

◆ outer_scf_basis_center_opt

integer, parameter, public input_constants::outer_scf_basis_center_opt = 127

Definition at line 724 of file input_constants.F.

◆ outer_scf_cdft_constraint

integer, parameter, public input_constants::outer_scf_cdft_constraint = 128

Definition at line 724 of file input_constants.F.

◆ outer_scf_hirshfeld_constraint

integer, parameter, public input_constants::outer_scf_hirshfeld_constraint = 129

Definition at line 724 of file input_constants.F.

◆ outer_scf_optimizer_sd

integer, parameter, public input_constants::outer_scf_optimizer_sd = 1001

Definition at line 733 of file input_constants.F.

◆ outer_scf_optimizer_diis

integer, parameter, public input_constants::outer_scf_optimizer_diis = 1002

Definition at line 733 of file input_constants.F.

◆ outer_scf_optimizer_none

integer, parameter, public input_constants::outer_scf_optimizer_none = 1003

Definition at line 733 of file input_constants.F.

◆ outer_scf_optimizer_bisect

integer, parameter, public input_constants::outer_scf_optimizer_bisect = 1004

Definition at line 733 of file input_constants.F.

◆ outer_scf_optimizer_broyden

integer, parameter, public input_constants::outer_scf_optimizer_broyden = 1005

Definition at line 733 of file input_constants.F.

◆ outer_scf_optimizer_newton

integer, parameter, public input_constants::outer_scf_optimizer_newton = 1006

Definition at line 733 of file input_constants.F.

◆ outer_scf_optimizer_secant

integer, parameter, public input_constants::outer_scf_optimizer_secant = 1007

Definition at line 733 of file input_constants.F.

◆ outer_scf_optimizer_newton_ls

integer, parameter, public input_constants::outer_scf_optimizer_newton_ls = 1008

Definition at line 733 of file input_constants.F.

◆ broyden_type_1

integer, parameter, public input_constants::broyden_type_1 = 1101

Definition at line 743 of file input_constants.F.

◆ broyden_type_1_explicit

integer, parameter, public input_constants::broyden_type_1_explicit = 1102

Definition at line 743 of file input_constants.F.

◆ broyden_type_2

integer, parameter, public input_constants::broyden_type_2 = 1103

Definition at line 743 of file input_constants.F.

◆ broyden_type_2_explicit

integer, parameter, public input_constants::broyden_type_2_explicit = 1104

Definition at line 743 of file input_constants.F.

◆ broyden_type_1_ls

integer, parameter, public input_constants::broyden_type_1_ls = 1105

Definition at line 743 of file input_constants.F.

◆ broyden_type_1_explicit_ls

integer, parameter, public input_constants::broyden_type_1_explicit_ls = 1106

Definition at line 743 of file input_constants.F.

◆ broyden_type_2_ls

integer, parameter, public input_constants::broyden_type_2_ls = 1107

Definition at line 743 of file input_constants.F.

◆ broyden_type_2_explicit_ls

integer, parameter, public input_constants::broyden_type_2_explicit_ls = 1108

Definition at line 743 of file input_constants.F.

◆ jacobian_fd1

integer, parameter, public input_constants::jacobian_fd1 = 1

Definition at line 753 of file input_constants.F.

◆ jacobian_fd1_backward

integer, parameter, public input_constants::jacobian_fd1_backward = 2

Definition at line 753 of file input_constants.F.

◆ jacobian_fd2

integer, parameter, public input_constants::jacobian_fd2 = 3

Definition at line 753 of file input_constants.F.

◆ jacobian_fd2_backward

integer, parameter, public input_constants::jacobian_fd2_backward = 4

Definition at line 753 of file input_constants.F.

◆ jacobian_fd1_central

integer, parameter, public input_constants::jacobian_fd1_central = 5

Definition at line 753 of file input_constants.F.

◆ do_s2_restraint

integer, parameter, public input_constants::do_s2_restraint = 872

Definition at line 760 of file input_constants.F.

◆ do_s2_constraint

integer, parameter, public input_constants::do_s2_constraint = 873

Definition at line 760 of file input_constants.F.

◆ becke_cutoff_global

integer, parameter, public input_constants::becke_cutoff_global = 790

Definition at line 764 of file input_constants.F.

◆ becke_cutoff_element

integer, parameter, public input_constants::becke_cutoff_element = 791

Definition at line 764 of file input_constants.F.

◆ ot2cdft

integer, parameter, public input_constants::ot2cdft = 101

Definition at line 768 of file input_constants.F.

◆ cdft2ot

integer, parameter, public input_constants::cdft2ot = 102

Definition at line 768 of file input_constants.F.

◆ cdft_charge_constraint

integer, parameter, public input_constants::cdft_charge_constraint = 820

Definition at line 772 of file input_constants.F.

◆ cdft_magnetization_constraint

integer, parameter, public input_constants::cdft_magnetization_constraint = 821

Definition at line 772 of file input_constants.F.

◆ cdft_alpha_constraint

integer, parameter, public input_constants::cdft_alpha_constraint = 822

Definition at line 772 of file input_constants.F.

◆ cdft_beta_constraint

integer, parameter, public input_constants::cdft_beta_constraint = 823

Definition at line 772 of file input_constants.F.

◆ mixed_cdft_serial

integer, parameter, public input_constants::mixed_cdft_serial = 90

Definition at line 778 of file input_constants.F.

◆ mixed_cdft_parallel_nobuild

integer, parameter, public input_constants::mixed_cdft_parallel_nobuild = 91

Definition at line 778 of file input_constants.F.

◆ mixed_cdft_parallel

integer, parameter, public input_constants::mixed_cdft_parallel = 92

Definition at line 778 of file input_constants.F.

◆ general_roks

integer, parameter, public input_constants::general_roks = 1

Definition at line 783 of file input_constants.F.

◆ high_spin_roks

integer, parameter, public input_constants::high_spin_roks = 2

Definition at line 783 of file input_constants.F.

◆ mix_linear_combination

integer, parameter, public input_constants::mix_linear_combination = 701

Definition at line 787 of file input_constants.F.

◆ mix_minimum

integer, parameter, public input_constants::mix_minimum = 702

Definition at line 787 of file input_constants.F.

◆ mix_coupled

integer, parameter, public input_constants::mix_coupled = 703

Definition at line 787 of file input_constants.F.

◆ mix_restrained

integer, parameter, public input_constants::mix_restrained = 704

Definition at line 787 of file input_constants.F.

◆ mix_generic

integer, parameter, public input_constants::mix_generic = 705

Definition at line 787 of file input_constants.F.

◆ mix_mymix

integer, parameter, public input_constants::mix_mymix = 706

Definition at line 787 of file input_constants.F.

◆ mix_cdft

integer, parameter, public input_constants::mix_cdft = 707

Definition at line 787 of file input_constants.F.

◆ model_block_count

integer, parameter, public input_constants::model_block_count = 453

Definition at line 796 of file input_constants.F.

◆ model_block_surface

integer, parameter, public input_constants::model_block_surface = 454

Definition at line 796 of file input_constants.F.

◆ model_block_lmax

integer, parameter, public input_constants::model_block_lmax = 455

Definition at line 796 of file input_constants.F.

◆ clustering_none

integer, parameter, public input_constants::clustering_none = 0

Definition at line 801 of file input_constants.F.

◆ clustering_box

integer, parameter, public input_constants::clustering_box = 1

Definition at line 801 of file input_constants.F.

◆ clustering_h_on_heavier

integer, parameter, public input_constants::clustering_h_on_heavier = 2

Definition at line 801 of file input_constants.F.

◆ clustering_small_on_larger

integer, parameter, public input_constants::clustering_small_on_larger = 3

Definition at line 801 of file input_constants.F.

◆ do_potential_coulomb

integer, parameter, public input_constants::do_potential_coulomb = 1

Definition at line 807 of file input_constants.F.

◆ do_potential_short

integer, parameter, public input_constants::do_potential_short = 2

Definition at line 807 of file input_constants.F.

◆ do_potential_long

integer, parameter, public input_constants::do_potential_long = 3

Definition at line 807 of file input_constants.F.

◆ do_potential_mix_cl

integer, parameter, public input_constants::do_potential_mix_cl = 4

Definition at line 807 of file input_constants.F.

◆ do_potential_gaussian

integer, parameter, public input_constants::do_potential_gaussian = 5

Definition at line 807 of file input_constants.F.

◆ do_potential_mix_lg

integer, parameter, public input_constants::do_potential_mix_lg = 6

Definition at line 807 of file input_constants.F.

◆ do_potential_id

integer, parameter, public input_constants::do_potential_id = 7

Definition at line 807 of file input_constants.F.

◆ do_potential_truncated

integer, parameter, public input_constants::do_potential_truncated = 8

Definition at line 807 of file input_constants.F.

◆ do_potential_mix_cl_trunc

integer, parameter, public input_constants::do_potential_mix_cl_trunc = 9

Definition at line 807 of file input_constants.F.

◆ do_potential_tshpsc

integer, parameter, public input_constants::do_potential_tshpsc = 1009

Definition at line 807 of file input_constants.F.

◆ ri_default

integer, parameter, public input_constants::ri_default = 10001

Definition at line 807 of file input_constants.F.

◆ do_hfx_auto_shells

integer, parameter, public input_constants::do_hfx_auto_shells = -1

Definition at line 820 of file input_constants.F.

◆ do_adiabatic_hybrid_mcy3

integer, parameter, public input_constants::do_adiabatic_hybrid_mcy3 = 1

Definition at line 823 of file input_constants.F.

◆ do_adiabatic_model_pade

integer, parameter, public input_constants::do_adiabatic_model_pade = 1

Definition at line 826 of file input_constants.F.

◆ hfx_do_eval_energy

integer, parameter, public input_constants::hfx_do_eval_energy = 1

Definition at line 829 of file input_constants.F.

◆ hfx_do_eval_forces

integer, parameter, public input_constants::hfx_do_eval_forces = 2

Definition at line 829 of file input_constants.F.

◆ hfx_ri_do_2c_iter

integer, parameter, public input_constants::hfx_ri_do_2c_iter = 1

Definition at line 833 of file input_constants.F.

◆ hfx_ri_do_2c_diag

integer, parameter, public input_constants::hfx_ri_do_2c_diag = 2

Definition at line 833 of file input_constants.F.

◆ hfx_ri_do_2c_cholesky

integer, parameter, public input_constants::hfx_ri_do_2c_cholesky = 3

Definition at line 833 of file input_constants.F.

◆ ms_guess_bfgs

integer, parameter, public input_constants::ms_guess_bfgs = 1

Definition at line 838 of file input_constants.F.

◆ ms_guess_atomic

integer, parameter, public input_constants::ms_guess_atomic = 2

Definition at line 838 of file input_constants.F.

◆ ms_guess_restart

integer, parameter, public input_constants::ms_guess_restart = 3

Definition at line 838 of file input_constants.F.

◆ ms_guess_restart_vec

integer, parameter, public input_constants::ms_guess_restart_vec = 4

Definition at line 838 of file input_constants.F.

◆ ms_guess_molden

integer, parameter, public input_constants::ms_guess_molden = 5

Definition at line 838 of file input_constants.F.

◆ use_orb_basis_set

integer, parameter, public input_constants::use_orb_basis_set = 1

Definition at line 846 of file input_constants.F.

◆ use_aux_fit_basis_set

integer, parameter, public input_constants::use_aux_fit_basis_set = 2

Definition at line 846 of file input_constants.F.

◆ use_aux_basis_set

integer, parameter, public input_constants::use_aux_basis_set = 3

Definition at line 846 of file input_constants.F.

◆ use_ri_aux_basis_set

integer, parameter, public input_constants::use_ri_aux_basis_set = 4

Definition at line 846 of file input_constants.F.

◆ use_lri_basis_set

integer, parameter, public input_constants::use_lri_basis_set = 5

Definition at line 846 of file input_constants.F.

◆ use_p_lri_basis_set

integer, parameter, public input_constants::use_p_lri_basis_set = 6

Definition at line 846 of file input_constants.F.

◆ do_admm_purify_none

integer, parameter, public input_constants::do_admm_purify_none = 1

Definition at line 854 of file input_constants.F.

◆ do_admm_purify_cauchy

integer, parameter, public input_constants::do_admm_purify_cauchy = 2

Definition at line 854 of file input_constants.F.

◆ do_admm_purify_cauchy_subspace

integer, parameter, public input_constants::do_admm_purify_cauchy_subspace = 3

Definition at line 854 of file input_constants.F.

◆ do_admm_purify_mo_diag

integer, parameter, public input_constants::do_admm_purify_mo_diag = 4

Definition at line 854 of file input_constants.F.

◆ do_admm_purify_mo_no_diag

integer, parameter, public input_constants::do_admm_purify_mo_no_diag = 5

Definition at line 854 of file input_constants.F.

◆ do_admm_purify_mcweeny

integer, parameter, public input_constants::do_admm_purify_mcweeny = 6

Definition at line 854 of file input_constants.F.

◆ do_admm_purify_none_dm

integer, parameter, public input_constants::do_admm_purify_none_dm = 7

Definition at line 854 of file input_constants.F.

◆ do_admm_basis_projection

integer, parameter, public input_constants::do_admm_basis_projection = 0

Definition at line 863 of file input_constants.F.

◆ do_admm_blocking_purify_full

integer, parameter, public input_constants::do_admm_blocking_purify_full = 1

Definition at line 863 of file input_constants.F.

◆ do_admm_blocked_projection

integer, parameter, public input_constants::do_admm_blocked_projection = 2

Definition at line 863 of file input_constants.F.

◆ do_admm_charge_constrained_projection

integer, parameter, public input_constants::do_admm_charge_constrained_projection = 3

Definition at line 863 of file input_constants.F.

◆ do_admm_aux_exch_func_default

integer, parameter, public input_constants::do_admm_aux_exch_func_default = 0

Definition at line 869 of file input_constants.F.

◆ do_admm_aux_exch_func_pbex

integer, parameter, public input_constants::do_admm_aux_exch_func_pbex = 1

Definition at line 869 of file input_constants.F.

◆ do_admm_aux_exch_func_none

integer, parameter, public input_constants::do_admm_aux_exch_func_none = 2

Definition at line 869 of file input_constants.F.

◆ do_admm_aux_exch_func_opt

integer, parameter, public input_constants::do_admm_aux_exch_func_opt = 3

Definition at line 869 of file input_constants.F.

◆ do_admm_aux_exch_func_bee

integer, parameter, public input_constants::do_admm_aux_exch_func_bee = 4

Definition at line 869 of file input_constants.F.

◆ do_admm_aux_exch_func_default_libxc

integer, parameter, public input_constants::do_admm_aux_exch_func_default_libxc = 5

Definition at line 869 of file input_constants.F.

◆ do_admm_aux_exch_func_pbex_libxc

integer, parameter, public input_constants::do_admm_aux_exch_func_pbex_libxc = 6

Definition at line 869 of file input_constants.F.

◆ do_admm_aux_exch_func_opt_libxc

integer, parameter, public input_constants::do_admm_aux_exch_func_opt_libxc = 7

Definition at line 869 of file input_constants.F.

◆ do_admm_aux_exch_func_bee_libxc

integer, parameter, public input_constants::do_admm_aux_exch_func_bee_libxc = 8

Definition at line 869 of file input_constants.F.

◆ do_admm_aux_exch_func_sx_libxc

integer, parameter, public input_constants::do_admm_aux_exch_func_sx_libxc = 9

Definition at line 869 of file input_constants.F.

◆ do_admm_exch_scaling_none

integer, parameter, public input_constants::do_admm_exch_scaling_none = 0

Definition at line 881 of file input_constants.F.

◆ do_admm_exch_scaling_merlot

integer, parameter, public input_constants::do_admm_exch_scaling_merlot = 1

Definition at line 881 of file input_constants.F.

◆ no_admm_type

integer, parameter, public input_constants::no_admm_type = 0

Definition at line 884 of file input_constants.F.

◆ admm1_type

integer, parameter, public input_constants::admm1_type = 1

Definition at line 884 of file input_constants.F.

◆ admm2_type

integer, parameter, public input_constants::admm2_type = 2

Definition at line 884 of file input_constants.F.

◆ admms_type

integer, parameter, public input_constants::admms_type = 3

Definition at line 884 of file input_constants.F.

◆ admmp_type

integer, parameter, public input_constants::admmp_type = 4

Definition at line 884 of file input_constants.F.

◆ admmq_type

integer, parameter, public input_constants::admmq_type = 5

Definition at line 884 of file input_constants.F.

◆ plus_u_lowdin

integer, parameter, public input_constants::plus_u_lowdin = 1

Definition at line 892 of file input_constants.F.

◆ plus_u_mulliken

integer, parameter, public input_constants::plus_u_mulliken = 2

Definition at line 892 of file input_constants.F.

◆ plus_u_mulliken_charges

integer, parameter, public input_constants::plus_u_mulliken_charges = 3

Definition at line 892 of file input_constants.F.

◆ smear_energy_window

integer, parameter, public input_constants::smear_energy_window = 1

Definition at line 897 of file input_constants.F.

◆ smear_fermi_dirac

integer, parameter, public input_constants::smear_fermi_dirac = 2

Definition at line 897 of file input_constants.F.

◆ smear_list

integer, parameter, public input_constants::smear_list = 3

Definition at line 897 of file input_constants.F.

◆ no_mix

integer, parameter, public input_constants::no_mix = 0

Definition at line 903 of file input_constants.F.

◆ direct_p_mix

integer, parameter, public input_constants::direct_p_mix = 1

Definition at line 903 of file input_constants.F.

◆ kerker_mix

integer, parameter, public input_constants::kerker_mix = 2

Definition at line 903 of file input_constants.F.

◆ pulay_mix

integer, parameter, public input_constants::pulay_mix = 3

Definition at line 903 of file input_constants.F.

◆ broy_mix

integer, parameter, public input_constants::broy_mix = 4

Definition at line 903 of file input_constants.F.

◆ broy_mix_new

integer, parameter, public input_constants::broy_mix_new = 5

Definition at line 903 of file input_constants.F.

◆ multisec_mix

integer, parameter, public input_constants::multisec_mix = 6

Definition at line 903 of file input_constants.F.

◆ do_fft_sg

integer, parameter, public input_constants::do_fft_sg = 1

Definition at line 913 of file input_constants.F.

◆ do_fft_fftw3

integer, parameter, public input_constants::do_fft_fftw3 = 3

Definition at line 913 of file input_constants.F.

◆ fftw_plan_estimate

integer, parameter, public input_constants::fftw_plan_estimate = 1

Definition at line 915 of file input_constants.F.

◆ fftw_plan_measure

integer, parameter, public input_constants::fftw_plan_measure = 2

Definition at line 915 of file input_constants.F.

◆ fftw_plan_patient

integer, parameter, public input_constants::fftw_plan_patient = 3

Definition at line 915 of file input_constants.F.

◆ fftw_plan_exhaustive

integer, parameter, public input_constants::fftw_plan_exhaustive = 4

Definition at line 915 of file input_constants.F.

◆ do_dgemm_spla

integer, parameter, public input_constants::do_dgemm_spla = 1

Definition at line 920 of file input_constants.F.

◆ do_dgemm_blas

integer, parameter, public input_constants::do_dgemm_blas = 2

Definition at line 920 of file input_constants.F.

◆ do_taylor

integer, parameter, public input_constants::do_taylor = 1

Definition at line 924 of file input_constants.F.

◆ do_pade

integer, parameter, public input_constants::do_pade = 2

Definition at line 924 of file input_constants.F.

◆ do_arnoldi

integer, parameter, public input_constants::do_arnoldi = 3

Definition at line 924 of file input_constants.F.

◆ do_bch

integer, parameter, public input_constants::do_bch = 4

Definition at line 924 of file input_constants.F.

◆ do_exact

integer, parameter, public input_constants::do_exact = 5

Definition at line 924 of file input_constants.F.

◆ do_etrs

integer, parameter, public input_constants::do_etrs = 1

Definition at line 930 of file input_constants.F.

◆ do_cn

integer, parameter, public input_constants::do_cn = 2

Definition at line 930 of file input_constants.F.

◆ do_em

integer, parameter, public input_constants::do_em = 3

Definition at line 930 of file input_constants.F.

◆ use_scf_wfn

integer, parameter, public input_constants::use_scf_wfn = 1

Definition at line 934 of file input_constants.F.

◆ use_restart_wfn

integer, parameter, public input_constants::use_restart_wfn = 2

Definition at line 934 of file input_constants.F.

◆ use_rt_restart

integer, parameter, public input_constants::use_rt_restart = 3

Definition at line 934 of file input_constants.F.

◆ constant_env

integer, parameter, public input_constants::constant_env = 1

Definition at line 938 of file input_constants.F.

◆ gaussian_env

integer, parameter, public input_constants::gaussian_env = 2

Definition at line 938 of file input_constants.F.

◆ ramp_env

integer, parameter, public input_constants::ramp_env = 3

Definition at line 938 of file input_constants.F.

◆ custom_env

integer, parameter, public input_constants::custom_env = 4

Definition at line 938 of file input_constants.F.

◆ rtp_method_tddft

integer, parameter, public input_constants::rtp_method_tddft = 1

Definition at line 943 of file input_constants.F.

◆ rtp_method_bse

integer, parameter, public input_constants::rtp_method_bse = 2

Definition at line 943 of file input_constants.F.

◆ rtp_bse_ham_ks

integer, parameter, public input_constants::rtp_bse_ham_ks = 1

Definition at line 946 of file input_constants.F.

◆ rtp_bse_ham_g0w0

integer, parameter, public input_constants::rtp_bse_ham_g0w0 = 2

Definition at line 946 of file input_constants.F.

◆ proj_mo_ref_scf

integer, parameter, public input_constants::proj_mo_ref_scf = 1

Definition at line 950 of file input_constants.F.

◆ proj_mo_ref_xas_tdp

integer, parameter, public input_constants::proj_mo_ref_xas_tdp = 2

Definition at line 950 of file input_constants.F.

◆ do_fist_pol_none

integer, parameter, public input_constants::do_fist_pol_none = 1

Definition at line 954 of file input_constants.F.

◆ do_fist_pol_sc

integer, parameter, public input_constants::do_fist_pol_sc = 2

Definition at line 954 of file input_constants.F.

◆ do_fist_pol_cg

integer, parameter, public input_constants::do_fist_pol_cg = 3

Definition at line 954 of file input_constants.F.

◆ ls_s_preconditioner_none

integer, parameter, public input_constants::ls_s_preconditioner_none = 7

Definition at line 959 of file input_constants.F.

◆ ls_s_preconditioner_atomic

integer, parameter, public input_constants::ls_s_preconditioner_atomic = 13

Definition at line 959 of file input_constants.F.

◆ ls_s_preconditioner_molecular

integer, parameter, public input_constants::ls_s_preconditioner_molecular = 17

Definition at line 959 of file input_constants.F.

◆ ls_cluster_atomic

integer, parameter, public input_constants::ls_cluster_atomic = 111

Definition at line 963 of file input_constants.F.

◆ ls_cluster_molecular

integer, parameter, public input_constants::ls_cluster_molecular = 112

Definition at line 963 of file input_constants.F.

◆ ls_s_inversion_hotelling

integer, parameter, public input_constants::ls_s_inversion_hotelling = 3

Definition at line 966 of file input_constants.F.

◆ ls_s_inversion_sign_sqrt

integer, parameter, public input_constants::ls_s_inversion_sign_sqrt = 5

Definition at line 966 of file input_constants.F.

◆ ls_s_inversion_none

integer, parameter, public input_constants::ls_s_inversion_none = 6

Definition at line 966 of file input_constants.F.

◆ ls_s_sqrt_ns

integer, parameter, public input_constants::ls_s_sqrt_ns = 1

Definition at line 970 of file input_constants.F.

◆ ls_s_sqrt_proot

integer, parameter, public input_constants::ls_s_sqrt_proot = 2

Definition at line 970 of file input_constants.F.

◆ ls_scf_sign

integer, parameter, public input_constants::ls_scf_sign = 17

Definition at line 973 of file input_constants.F.

◆ ls_scf_trs4

integer, parameter, public input_constants::ls_scf_trs4 = 18

Definition at line 973 of file input_constants.F.

◆ ls_scf_tc2

integer, parameter, public input_constants::ls_scf_tc2 = 19

Definition at line 973 of file input_constants.F.

◆ ls_scf_pexsi

integer, parameter, public input_constants::ls_scf_pexsi = 20

Definition at line 973 of file input_constants.F.

◆ ls_scf_sign_ns

integer, parameter, public input_constants::ls_scf_sign_ns = 1

Definition at line 976 of file input_constants.F.

◆ ls_scf_sign_proot

integer, parameter, public input_constants::ls_scf_sign_proot = 2

Definition at line 976 of file input_constants.F.

◆ ls_scf_sign_submatrix

integer, parameter, public input_constants::ls_scf_sign_submatrix = 3

Definition at line 976 of file input_constants.F.

◆ ls_scf_submatrix_sign_ns

integer, parameter, public input_constants::ls_scf_submatrix_sign_ns = 1

Definition at line 978 of file input_constants.F.

◆ ls_scf_submatrix_sign_direct

integer, parameter, public input_constants::ls_scf_submatrix_sign_direct = 2

Definition at line 978 of file input_constants.F.

◆ ls_scf_submatrix_sign_direct_muadj

integer, parameter, public input_constants::ls_scf_submatrix_sign_direct_muadj = 3

Definition at line 978 of file input_constants.F.

◆ ls_scf_submatrix_sign_direct_muadj_lowmem

integer, parameter, public input_constants::ls_scf_submatrix_sign_direct_muadj_lowmem = 4

Definition at line 978 of file input_constants.F.

◆ ls_scf_line_search_3point

integer, parameter, public input_constants::ls_scf_line_search_3point = 3

Definition at line 981 of file input_constants.F.

◆ ls_scf_line_search_3point_2d

integer, parameter, public input_constants::ls_scf_line_search_3point_2d = 6

Definition at line 981 of file input_constants.F.

◆ use_coulomb

integer, parameter, public input_constants::use_coulomb = 1

Definition at line 984 of file input_constants.F.

◆ use_diff

integer, parameter, public input_constants::use_diff = 2

Definition at line 984 of file input_constants.F.

◆ use_no

integer, parameter, public input_constants::use_no = 3

Definition at line 984 of file input_constants.F.

◆ almo_domain_layout_orbital

integer, parameter, public input_constants::almo_domain_layout_orbital = 1

Definition at line 989 of file input_constants.F.

◆ almo_domain_layout_atomic

integer, parameter, public input_constants::almo_domain_layout_atomic = 10

Definition at line 989 of file input_constants.F.

◆ almo_domain_layout_molecular

integer, parameter, public input_constants::almo_domain_layout_molecular = 100

Definition at line 989 of file input_constants.F.

◆ almo_mat_distr_atomic

integer, parameter, public input_constants::almo_mat_distr_atomic = 1

Definition at line 993 of file input_constants.F.

◆ almo_mat_distr_molecular

integer, parameter, public input_constants::almo_mat_distr_molecular = 2

Definition at line 993 of file input_constants.F.

◆ almo_constraint_block_diagonal

integer, parameter, public input_constants::almo_constraint_block_diagonal = 0

Definition at line 996 of file input_constants.F.

◆ almo_constraint_distance

integer, parameter, public input_constants::almo_constraint_distance = 1

Definition at line 996 of file input_constants.F.

◆ almo_constraint_ao_overlap

integer, parameter, public input_constants::almo_constraint_ao_overlap = 2

Definition at line 996 of file input_constants.F.

◆ almo_deloc_none

integer, parameter, public input_constants::almo_deloc_none = 0

Definition at line 1001 of file input_constants.F.

◆ almo_deloc_x

integer, parameter, public input_constants::almo_deloc_x = 10

Definition at line 1001 of file input_constants.F.

◆ almo_deloc_xalmo_x

integer, parameter, public input_constants::almo_deloc_xalmo_x = 11

Definition at line 1001 of file input_constants.F.

◆ almo_deloc_xk

integer, parameter, public input_constants::almo_deloc_xk = 12

Definition at line 1001 of file input_constants.F.

◆ almo_deloc_xalmo_scf

integer, parameter, public input_constants::almo_deloc_xalmo_scf = 13

Definition at line 1001 of file input_constants.F.

◆ almo_deloc_xalmo_1diag

integer, parameter, public input_constants::almo_deloc_xalmo_1diag = 14

Definition at line 1001 of file input_constants.F.

◆ almo_deloc_scf

integer, parameter, public input_constants::almo_deloc_scf = 100

Definition at line 1001 of file input_constants.F.

◆ almo_deloc_x_then_scf

integer, parameter, public input_constants::almo_deloc_x_then_scf = 110

Definition at line 1001 of file input_constants.F.

◆ almo_scf_dm_sign

integer, parameter, public input_constants::almo_scf_dm_sign = 1

Definition at line 1010 of file input_constants.F.

◆ almo_scf_diag

integer, parameter, public input_constants::almo_scf_diag = 2

Definition at line 1010 of file input_constants.F.

◆ almo_scf_pcg

integer, parameter, public input_constants::almo_scf_pcg = 3

Definition at line 1010 of file input_constants.F.

◆ almo_scf_trustr

integer, parameter, public input_constants::almo_scf_trustr = 4

Definition at line 1010 of file input_constants.F.

◆ almo_scf_skip

integer, parameter, public input_constants::almo_scf_skip = 0

Definition at line 1010 of file input_constants.F.

◆ penalty_type_none

integer, parameter, public input_constants::penalty_type_none = 0

Definition at line 1016 of file input_constants.F.

◆ penalty_type_lndet

integer, parameter, public input_constants::penalty_type_lndet = 1

Definition at line 1016 of file input_constants.F.

◆ penalty_type_nlmo

integer, parameter, public input_constants::penalty_type_nlmo = 2

Definition at line 1016 of file input_constants.F.

◆ cg_zero

integer, parameter, public input_constants::cg_zero = 0

Definition at line 1021 of file input_constants.F.

◆ cg_polak_ribiere

integer, parameter, public input_constants::cg_polak_ribiere = 1

Definition at line 1021 of file input_constants.F.

◆ cg_fletcher_reeves

integer, parameter, public input_constants::cg_fletcher_reeves = 2

Definition at line 1021 of file input_constants.F.

◆ cg_hestenes_stiefel

integer, parameter, public input_constants::cg_hestenes_stiefel = 3

Definition at line 1021 of file input_constants.F.

◆ cg_fletcher

integer, parameter, public input_constants::cg_fletcher = 4

Definition at line 1021 of file input_constants.F.

◆ cg_liu_storey

integer, parameter, public input_constants::cg_liu_storey = 5

Definition at line 1021 of file input_constants.F.

◆ cg_dai_yuan

integer, parameter, public input_constants::cg_dai_yuan = 6

Definition at line 1021 of file input_constants.F.

◆ cg_hager_zhang

integer, parameter, public input_constants::cg_hager_zhang = 7

Definition at line 1021 of file input_constants.F.

◆ trustr_steihaug

integer, parameter, public input_constants::trustr_steihaug = 1

Definition at line 1029 of file input_constants.F.

◆ trustr_cauchy

integer, parameter, public input_constants::trustr_cauchy = 2

Definition at line 1029 of file input_constants.F.

◆ trustr_dogleg

integer, parameter, public input_constants::trustr_dogleg = 3

Definition at line 1029 of file input_constants.F.

◆ optimizer_diis

integer, parameter, public input_constants::optimizer_diis = 1

Definition at line 1032 of file input_constants.F.

◆ optimizer_pcg

integer, parameter, public input_constants::optimizer_pcg = 2

Definition at line 1032 of file input_constants.F.

◆ optimizer_trustr

integer, parameter, public input_constants::optimizer_trustr = 4

Definition at line 1032 of file input_constants.F.

◆ optimizer_lin_eq_pcg

integer, parameter, public input_constants::optimizer_lin_eq_pcg = 3

Definition at line 1032 of file input_constants.F.

◆ xalmo_prec_zero

integer, parameter, public input_constants::xalmo_prec_zero = 0

Definition at line 1036 of file input_constants.F.

◆ xalmo_prec_domain

integer, parameter, public input_constants::xalmo_prec_domain = 1

Definition at line 1036 of file input_constants.F.

◆ xalmo_prec_full

integer, parameter, public input_constants::xalmo_prec_full = 2

Definition at line 1036 of file input_constants.F.

◆ xalmo_case_block_diag

integer, parameter, public input_constants::xalmo_case_block_diag = 0

Definition at line 1039 of file input_constants.F.

◆ xalmo_case_fully_deloc

integer, parameter, public input_constants::xalmo_case_fully_deloc = 1

Definition at line 1039 of file input_constants.F.

◆ xalmo_case_normal

integer, parameter, public input_constants::xalmo_case_normal = -1

Definition at line 1039 of file input_constants.F.

◆ xalmo_trial_simplex

integer, parameter, public input_constants::xalmo_trial_simplex = 0

Definition at line 1042 of file input_constants.F.

◆ xalmo_trial_r0_out

integer, parameter, public input_constants::xalmo_trial_r0_out = 1

Definition at line 1042 of file input_constants.F.

◆ tensor_orthogonal

integer, parameter, public input_constants::tensor_orthogonal = 1

Definition at line 1046 of file input_constants.F.

◆ tensor_up_down

integer, parameter, public input_constants::tensor_up_down = 2

Definition at line 1046 of file input_constants.F.

◆ virt_full

integer, parameter, public input_constants::virt_full = 1

Definition at line 1048 of file input_constants.F.

◆ virt_minimal

integer, parameter, public input_constants::virt_minimal = 2

Definition at line 1048 of file input_constants.F.

◆ virt_occ_size

integer, parameter, public input_constants::virt_occ_size = 3

Definition at line 1048 of file input_constants.F.

◆ virt_number

integer, parameter, public input_constants::virt_number = 4

Definition at line 1048 of file input_constants.F.

◆ spd_inversion_ls_hotelling

integer, parameter, public input_constants::spd_inversion_ls_hotelling = 0

Definition at line 1054 of file input_constants.F.

◆ spd_inversion_dense_cholesky

integer, parameter, public input_constants::spd_inversion_dense_cholesky = 1

Definition at line 1054 of file input_constants.F.

◆ spd_inversion_ls_taylor

integer, parameter, public input_constants::spd_inversion_ls_taylor = 2

Definition at line 1054 of file input_constants.F.

◆ mp2_method_none

integer, parameter, public input_constants::mp2_method_none = 0

Definition at line 1059 of file input_constants.F.

◆ mp2_method_direct

integer, parameter, public input_constants::mp2_method_direct = 4

Definition at line 1059 of file input_constants.F.

◆ mp2_method_gpw

integer, parameter, public input_constants::mp2_method_gpw = 6

Definition at line 1059 of file input_constants.F.

◆ ri_mp2_method_gpw

integer, parameter, public input_constants::ri_mp2_method_gpw = 7

Definition at line 1059 of file input_constants.F.

◆ ri_rpa_method_gpw

integer, parameter, public input_constants::ri_rpa_method_gpw = 8

Definition at line 1059 of file input_constants.F.

◆ ri_mp2_laplace

integer, parameter, public input_constants::ri_mp2_laplace = 9

Definition at line 1059 of file input_constants.F.

◆ mp2_ri_optimize_basis

integer, parameter, public input_constants::mp2_ri_optimize_basis = 10

Definition at line 1059 of file input_constants.F.

◆ wfc_mm_style_gemm

integer, parameter, public input_constants::wfc_mm_style_gemm = 11

Definition at line 1059 of file input_constants.F.

◆ wfc_mm_style_syrk

integer, parameter, public input_constants::wfc_mm_style_syrk = 12

Definition at line 1059 of file input_constants.F.

◆ rpa_exchange_none

integer, parameter, public input_constants::rpa_exchange_none = 0

Definition at line 1070 of file input_constants.F.

◆ rpa_exchange_axk

integer, parameter, public input_constants::rpa_exchange_axk = 1

Definition at line 1070 of file input_constants.F.

◆ rpa_exchange_sosex

integer, parameter, public input_constants::rpa_exchange_sosex = 2

Definition at line 1070 of file input_constants.F.

◆ z_solver_pople

integer, parameter, public input_constants::z_solver_pople = 1

Definition at line 1074 of file input_constants.F.

◆ z_solver_cg

integer, parameter, public input_constants::z_solver_cg = 2

Definition at line 1074 of file input_constants.F.

◆ z_solver_richardson

integer, parameter, public input_constants::z_solver_richardson = 3

Definition at line 1074 of file input_constants.F.

◆ z_solver_sd

integer, parameter, public input_constants::z_solver_sd = 4

Definition at line 1074 of file input_constants.F.

◆ ri_rpa_g0w0_crossing_z_shot

integer, parameter, public input_constants::ri_rpa_g0w0_crossing_z_shot = 1

Definition at line 1080 of file input_constants.F.

◆ ri_rpa_g0w0_crossing_newton

integer, parameter, public input_constants::ri_rpa_g0w0_crossing_newton = 2

Definition at line 1080 of file input_constants.F.

◆ ri_rpa_g0w0_crossing_bisection

integer, parameter, public input_constants::ri_rpa_g0w0_crossing_bisection = 3

Definition at line 1080 of file input_constants.F.

◆ gw_no_print_exx

integer, parameter, public input_constants::gw_no_print_exx = 5

Definition at line 1080 of file input_constants.F.

◆ gw_print_exx

integer, parameter, public input_constants::gw_print_exx = 6

Definition at line 1080 of file input_constants.F.

◆ gw_read_exx

integer, parameter, public input_constants::gw_read_exx = 7

Definition at line 1080 of file input_constants.F.

◆ gw_skip_for_regtest

integer, parameter, public input_constants::gw_skip_for_regtest = 8

Definition at line 1080 of file input_constants.F.

◆ gw_pade_approx

integer, parameter, public input_constants::gw_pade_approx = 9

Definition at line 1080 of file input_constants.F.

◆ gw_two_pole_model

integer, parameter, public input_constants::gw_two_pole_model = 10

Definition at line 1080 of file input_constants.F.

◆ kp_weights_w_auto

integer, parameter, public input_constants::kp_weights_w_auto = 11

Definition at line 1080 of file input_constants.F.

◆ kp_weights_w_uniform

integer, parameter, public input_constants::kp_weights_w_uniform = 12

Definition at line 1080 of file input_constants.F.

◆ kp_weights_w_tailored

integer, parameter, public input_constants::kp_weights_w_tailored = 13

Definition at line 1080 of file input_constants.F.

◆ gw_gf_mic

integer, parameter, public input_constants::gw_gf_mic = 14

Definition at line 1080 of file input_constants.F.

◆ gw_gf_gamma

integer, parameter, public input_constants::gw_gf_gamma = 15

Definition at line 1080 of file input_constants.F.

◆ soc_none

integer, parameter, public input_constants::soc_none = 16

Definition at line 1080 of file input_constants.F.

◆ soc_lda

integer, parameter, public input_constants::soc_lda = 17

Definition at line 1080 of file input_constants.F.

◆ soc_pbe

integer, parameter, public input_constants::soc_pbe = 18

Definition at line 1080 of file input_constants.F.

◆ int_ldos_x

integer, parameter, public input_constants::int_ldos_x = 19

Definition at line 1080 of file input_constants.F.

◆ int_ldos_y

integer, parameter, public input_constants::int_ldos_y = 20

Definition at line 1080 of file input_constants.F.

◆ int_ldos_z

integer, parameter, public input_constants::int_ldos_z = 21

Definition at line 1080 of file input_constants.F.

◆ int_ldos_none

integer, parameter, public input_constants::int_ldos_none = 22

Definition at line 1080 of file input_constants.F.

◆ small_cell_full_kp

integer, parameter, public input_constants::small_cell_full_kp = 31

Definition at line 1080 of file input_constants.F.

◆ large_cell_gamma

integer, parameter, public input_constants::large_cell_gamma = 32

Definition at line 1080 of file input_constants.F.

◆ g0w0

integer, parameter, public input_constants::g0w0 = 35

Definition at line 1080 of file input_constants.F.

◆ evgw0

integer, parameter, public input_constants::evgw0 = 36

Definition at line 1080 of file input_constants.F.

◆ evgw

integer, parameter, public input_constants::evgw = 37

Definition at line 1080 of file input_constants.F.

◆ do_resp_x_dir

integer, parameter, public input_constants::do_resp_x_dir = 0

Definition at line 1108 of file input_constants.F.

◆ do_resp_y_dir

integer, parameter, public input_constants::do_resp_y_dir = 1

Definition at line 1108 of file input_constants.F.

◆ do_resp_z_dir

integer, parameter, public input_constants::do_resp_z_dir = 2

Definition at line 1108 of file input_constants.F.

◆ do_resp_minus_x_dir

integer, parameter, public input_constants::do_resp_minus_x_dir = 3

Definition at line 1108 of file input_constants.F.

◆ do_resp_minus_y_dir

integer, parameter, public input_constants::do_resp_minus_y_dir = 4

Definition at line 1108 of file input_constants.F.

◆ do_resp_minus_z_dir

integer, parameter, public input_constants::do_resp_minus_z_dir = 5

Definition at line 1108 of file input_constants.F.

◆ use_cambridge_vdw_radii

integer, parameter, public input_constants::use_cambridge_vdw_radii = 0

Definition at line 1108 of file input_constants.F.

◆ use_uff_vdw_radii

integer, parameter, public input_constants::use_uff_vdw_radii = 1

Definition at line 1108 of file input_constants.F.

◆ do_opt_all

integer, parameter, public input_constants::do_opt_all = 0

Definition at line 1118 of file input_constants.F.

◆ do_opt_none

integer, parameter, public input_constants::do_opt_none = 1

Definition at line 1118 of file input_constants.F.

◆ do_opt_coeff

integer, parameter, public input_constants::do_opt_coeff = 2

Definition at line 1118 of file input_constants.F.

◆ do_opt_exps

integer, parameter, public input_constants::do_opt_exps = 3

Definition at line 1118 of file input_constants.F.

◆ do_lri_inv

integer, parameter, public input_constants::do_lri_inv = 0

Definition at line 1124 of file input_constants.F.

◆ do_lri_pseudoinv_svd

integer, parameter, public input_constants::do_lri_pseudoinv_svd = 1

Definition at line 1124 of file input_constants.F.

◆ do_lri_pseudoinv_diag

integer, parameter, public input_constants::do_lri_pseudoinv_diag = 2

Definition at line 1124 of file input_constants.F.

◆ do_lri_inv_auto

integer, parameter, public input_constants::do_lri_inv_auto = 3

Definition at line 1124 of file input_constants.F.

◆ do_lri_opt_all

integer, parameter, public input_constants::do_lri_opt_all = 0

Definition at line 1130 of file input_constants.F.

◆ do_lri_opt_coeff

integer, parameter, public input_constants::do_lri_opt_coeff = 1

Definition at line 1130 of file input_constants.F.

◆ do_lri_opt_exps

integer, parameter, public input_constants::do_lri_opt_exps = 2

Definition at line 1130 of file input_constants.F.

◆ hf_model

integer, parameter, public input_constants::hf_model = 100

Definition at line 1135 of file input_constants.F.

◆ rsdft_model

integer, parameter, public input_constants::rsdft_model = 101

Definition at line 1135 of file input_constants.F.

◆ dmft_model

integer, parameter, public input_constants::dmft_model = 102

Definition at line 1135 of file input_constants.F.

◆ no_solver

integer, parameter, public input_constants::no_solver = 200

Definition at line 1140 of file input_constants.F.

◆ qiskit_solver

integer, parameter, public input_constants::qiskit_solver = 201

Definition at line 1140 of file input_constants.F.

◆ callgraph_none

integer, parameter, public input_constants::callgraph_none = 0

Definition at line 1144 of file input_constants.F.

◆ callgraph_master

integer, parameter, public input_constants::callgraph_master = 1

Definition at line 1144 of file input_constants.F.

◆ callgraph_all

integer, parameter, public input_constants::callgraph_all = 2

Definition at line 1144 of file input_constants.F.

◆ kg_color_dsatur

integer, parameter, public input_constants::kg_color_dsatur = 0

Definition at line 1149 of file input_constants.F.

◆ kg_color_greedy

integer, parameter, public input_constants::kg_color_greedy = 1

Definition at line 1149 of file input_constants.F.

◆ kg_tnadd_embed

integer, parameter, public input_constants::kg_tnadd_embed = 100

Definition at line 1152 of file input_constants.F.

◆ kg_tnadd_embed_ri

integer, parameter, public input_constants::kg_tnadd_embed_ri = 101

Definition at line 1152 of file input_constants.F.

◆ kg_tnadd_atomic

integer, parameter, public input_constants::kg_tnadd_atomic = 200

Definition at line 1152 of file input_constants.F.

◆ kg_tnadd_none

integer, parameter, public input_constants::kg_tnadd_none = 300

Definition at line 1152 of file input_constants.F.

◆ kg_cholesky

integer, parameter, public input_constants::kg_cholesky = 3001

Definition at line 1157 of file input_constants.F.

◆ hfun_harris

integer, parameter, public input_constants::hfun_harris = 1

Definition at line 1160 of file input_constants.F.

◆ hden_atomic

integer, parameter, public input_constants::hden_atomic = 10

Definition at line 1161 of file input_constants.F.

◆ horb_default

integer, parameter, public input_constants::horb_default = 100

Definition at line 1162 of file input_constants.F.

◆ ec_functional_harris

integer, parameter, public input_constants::ec_functional_harris = 2001

Definition at line 1165 of file input_constants.F.

◆ ec_functional_dc

integer, parameter, public input_constants::ec_functional_dc = 2002

Definition at line 1165 of file input_constants.F.

◆ ec_functional_ext

integer, parameter, public input_constants::ec_functional_ext = 2003

Definition at line 1165 of file input_constants.F.

◆ ec_diagonalization

integer, parameter, public input_constants::ec_diagonalization = 1001

Definition at line 1170 of file input_constants.F.

◆ ec_curvy_steps

integer, parameter, public input_constants::ec_curvy_steps = 1002

Definition at line 1170 of file input_constants.F.

◆ ec_matrix_sign

integer, parameter, public input_constants::ec_matrix_sign = 1003

Definition at line 1170 of file input_constants.F.

◆ ec_matrix_trs4

integer, parameter, public input_constants::ec_matrix_trs4 = 1004

Definition at line 1170 of file input_constants.F.

◆ ec_matrix_tc2

integer, parameter, public input_constants::ec_matrix_tc2 = 1005

Definition at line 1170 of file input_constants.F.

◆ ec_ot_diag

integer, parameter, public input_constants::ec_ot_diag = 1006

Definition at line 1170 of file input_constants.F.

◆ ec_ot_atomic

integer, parameter, public input_constants::ec_ot_atomic = 1

Definition at line 1178 of file input_constants.F.

◆ ec_ot_gs

integer, parameter, public input_constants::ec_ot_gs = 2

Definition at line 1178 of file input_constants.F.

◆ ec_mo_solver

integer, parameter, public input_constants::ec_mo_solver = 1

Definition at line 1182 of file input_constants.F.

◆ ec_ls_solver

integer, parameter, public input_constants::ec_ls_solver = 2

Definition at line 1182 of file input_constants.F.

◆ swarm_do_glbopt

integer, parameter, public input_constants::swarm_do_glbopt = 1

Definition at line 1186 of file input_constants.F.

◆ glbopt_do_minhop

integer, parameter, public input_constants::glbopt_do_minhop = 1

Definition at line 1189 of file input_constants.F.

◆ glbopt_do_mincrawl

integer, parameter, public input_constants::glbopt_do_mincrawl = 2

Definition at line 1189 of file input_constants.F.

◆ sccs_andreussi

integer, parameter, public input_constants::sccs_andreussi = 0

Definition at line 1193 of file input_constants.F.

◆ sccs_fattebert_gygi

integer, parameter, public input_constants::sccs_fattebert_gygi = 1

Definition at line 1193 of file input_constants.F.

◆ sccs_derivative_fft

integer, parameter, public input_constants::sccs_derivative_fft = 0

Definition at line 1197 of file input_constants.F.

◆ sccs_derivative_cd3

integer, parameter, public input_constants::sccs_derivative_cd3 = 1

Definition at line 1197 of file input_constants.F.

◆ sccs_derivative_cd5

integer, parameter, public input_constants::sccs_derivative_cd5 = 2

Definition at line 1197 of file input_constants.F.

◆ sccs_derivative_cd7

integer, parameter, public input_constants::sccs_derivative_cd7 = 3

Definition at line 1197 of file input_constants.F.

◆ do_scalapack

integer, parameter, public input_constants::do_scalapack = 1

Definition at line 1203 of file input_constants.F.

◆ do_cosma

integer, parameter, public input_constants::do_cosma = 2

Definition at line 1203 of file input_constants.F.

◆ dispersion_none

integer, parameter, public input_constants::dispersion_none = 0

Definition at line 1207 of file input_constants.F.

◆ dispersion_uff

integer, parameter, public input_constants::dispersion_uff = 100

Definition at line 1207 of file input_constants.F.

◆ dispersion_d3

integer, parameter, public input_constants::dispersion_d3 = 200

Definition at line 1207 of file input_constants.F.

◆ dispersion_d3bj

integer, parameter, public input_constants::dispersion_d3bj = 210

Definition at line 1207 of file input_constants.F.

◆ dispersion_d2

integer, parameter, public input_constants::dispersion_d2 = 300

Definition at line 1207 of file input_constants.F.

◆ transport_localscf

integer, parameter, public input_constants::transport_localscf = 1

Definition at line 1214 of file input_constants.F.

◆ transport_transmission

integer, parameter, public input_constants::transport_transmission = 2

Definition at line 1214 of file input_constants.F.

◆ transport_negf

integer, parameter, public input_constants::transport_negf = 3

Definition at line 1214 of file input_constants.F.

◆ linsolver_splitsolve

integer, parameter, public input_constants::linsolver_splitsolve = 11

Definition at line 1214 of file input_constants.F.

◆ linsolver_superlu

integer, parameter, public input_constants::linsolver_superlu = 12

Definition at line 1214 of file input_constants.F.

◆ linsolver_mumps

integer, parameter, public input_constants::linsolver_mumps = 13

Definition at line 1214 of file input_constants.F.

◆ linsolver_full

integer, parameter, public input_constants::linsolver_full = 14

Definition at line 1214 of file input_constants.F.

◆ linsolver_banded

integer, parameter, public input_constants::linsolver_banded = 15

Definition at line 1214 of file input_constants.F.

◆ linsolver_pardiso

integer, parameter, public input_constants::linsolver_pardiso = 16

Definition at line 1214 of file input_constants.F.

◆ linsolver_umfpack

integer, parameter, public input_constants::linsolver_umfpack = 17

Definition at line 1214 of file input_constants.F.

◆ matrixinv_full

integer, parameter, public input_constants::matrixinv_full = 101

Definition at line 1214 of file input_constants.F.

◆ matrixinv_pexsi

integer, parameter, public input_constants::matrixinv_pexsi = 102

Definition at line 1214 of file input_constants.F.

◆ matrixinv_pardiso

integer, parameter, public input_constants::matrixinv_pardiso = 103

Definition at line 1214 of file input_constants.F.

◆ matrixinv_rgf

integer, parameter, public input_constants::matrixinv_rgf = 104

Definition at line 1214 of file input_constants.F.

◆ injmethod_evp

integer, parameter, public input_constants::injmethod_evp = 21

Definition at line 1214 of file input_constants.F.

◆ injmethod_beyn

integer, parameter, public input_constants::injmethod_beyn = 22

Definition at line 1214 of file input_constants.F.

◆ injsign_positive

integer, parameter, public input_constants::injsign_positive = 1

Definition at line 1214 of file input_constants.F.

◆ injsign_negative

integer, parameter, public input_constants::injsign_negative = -1

Definition at line 1214 of file input_constants.F.

◆ rlaxisint_gausschebyshev

integer, parameter, public input_constants::rlaxisint_gausschebyshev = 31

Definition at line 1214 of file input_constants.F.

◆ rlaxisint_trapezoidal

integer, parameter, public input_constants::rlaxisint_trapezoidal = 32

Definition at line 1214 of file input_constants.F.

◆ rlaxisint_readfromfile

integer, parameter, public input_constants::rlaxisint_readfromfile = 33

Definition at line 1214 of file input_constants.F.

◆ rho_negf

integer, parameter, public input_constants::rho_negf = 41

Definition at line 1214 of file input_constants.F.

◆ rho_qtbm

integer, parameter, public input_constants::rho_qtbm = 42

Definition at line 1214 of file input_constants.F.

◆ neutlead_bs

integer, parameter, public input_constants::neutlead_bs = 51

Definition at line 1214 of file input_constants.F.

◆ neutlead_dos

integer, parameter, public input_constants::neutlead_dos = 52

Definition at line 1214 of file input_constants.F.

◆ casci_canonical

integer, parameter, public input_constants::casci_canonical = 100

Definition at line 1241 of file input_constants.F.

◆ wannier_projection

integer, parameter, public input_constants::wannier_projection = 101

Definition at line 1241 of file input_constants.F.

◆ mao_projection

integer, parameter, public input_constants::mao_projection = 102

Definition at line 1241 of file input_constants.F.

◆ manual_selection

integer, parameter, public input_constants::manual_selection = 103

Definition at line 1241 of file input_constants.F.

◆ eri_method_full_gpw

integer, parameter, public input_constants::eri_method_full_gpw = 1

Definition at line 1245 of file input_constants.F.

◆ eri_method_gpw_ht

integer, parameter, public input_constants::eri_method_gpw_ht = 2

Definition at line 1245 of file input_constants.F.

◆ eri_operator_coulomb

integer, parameter, public input_constants::eri_operator_coulomb = 1

Definition at line 1247 of file input_constants.F.

◆ eri_operator_yukawa

integer, parameter, public input_constants::eri_operator_yukawa = 2

Definition at line 1247 of file input_constants.F.

◆ eri_operator_erf

integer, parameter, public input_constants::eri_operator_erf = 3

Definition at line 1247 of file input_constants.F.

◆ eri_operator_erfc

integer, parameter, public input_constants::eri_operator_erfc = 4

Definition at line 1247 of file input_constants.F.

◆ eri_operator_gaussian

integer, parameter, public input_constants::eri_operator_gaussian = 5

Definition at line 1247 of file input_constants.F.

◆ eri_operator_trunc

integer, parameter, public input_constants::eri_operator_trunc = 6

Definition at line 1247 of file input_constants.F.

◆ do_eri_gpw

integer, parameter, public input_constants::do_eri_gpw = 0

Definition at line 1254 of file input_constants.F.

◆ do_eri_mme

integer, parameter, public input_constants::do_eri_mme = 1

Definition at line 1254 of file input_constants.F.

◆ do_eri_os

integer, parameter, public input_constants::do_eri_os = 2

Definition at line 1254 of file input_constants.F.

◆ eri_default

integer, parameter, public input_constants::eri_default = 3

Definition at line 1254 of file input_constants.F.

◆ fix_none

integer, parameter, public input_constants::fix_none = 0

Definition at line 1260 of file input_constants.F.

◆ fix_x

integer, parameter, public input_constants::fix_x = 1

Definition at line 1260 of file input_constants.F.

◆ fix_y

integer, parameter, public input_constants::fix_y = 2

Definition at line 1260 of file input_constants.F.

◆ fix_z

integer, parameter, public input_constants::fix_z = 3

Definition at line 1260 of file input_constants.F.

◆ fix_xy

integer, parameter, public input_constants::fix_xy = 4

Definition at line 1260 of file input_constants.F.

◆ fix_xz

integer, parameter, public input_constants::fix_xz = 5

Definition at line 1260 of file input_constants.F.

◆ fix_yz

integer, parameter, public input_constants::fix_yz = 6

Definition at line 1260 of file input_constants.F.

◆ negfint_method_cc

integer, parameter, public input_constants::negfint_method_cc = 0

Definition at line 1269 of file input_constants.F.

◆ negfint_method_simpson

integer, parameter, public input_constants::negfint_method_simpson = 1

Definition at line 1269 of file input_constants.F.

◆ negfrun_main

integer, parameter, public input_constants::negfrun_main = 0

Definition at line 1271 of file input_constants.F.

◆ negfrun_fermilevel

integer, parameter, public input_constants::negfrun_fermilevel = 1

Definition at line 1271 of file input_constants.F.

◆ dfet

integer, parameter, public input_constants::dfet = 0

Definition at line 1274 of file input_constants.F.

◆ dmfet

integer, parameter, public input_constants::dmfet = 1

Definition at line 1274 of file input_constants.F.

◆ embed_steep_desc

integer, parameter, public input_constants::embed_steep_desc = 0

Definition at line 1278 of file input_constants.F.

◆ embed_quasi_newton

integer, parameter, public input_constants::embed_quasi_newton = 1

Definition at line 1278 of file input_constants.F.

◆ embed_level_shift

integer, parameter, public input_constants::embed_level_shift = 2

Definition at line 1278 of file input_constants.F.

◆ embed_grid_bohr

integer, parameter, public input_constants::embed_grid_bohr = 0

Definition at line 1281 of file input_constants.F.

◆ embed_grid_angstrom

integer, parameter, public input_constants::embed_grid_angstrom = 1

Definition at line 1281 of file input_constants.F.

◆ embed_none

integer, parameter, public input_constants::embed_none = 0

Definition at line 1283 of file input_constants.F.

◆ embed_diff

integer, parameter, public input_constants::embed_diff = 1

Definition at line 1283 of file input_constants.F.

◆ embed_fa

integer, parameter, public input_constants::embed_fa = 2

Definition at line 1283 of file input_constants.F.

◆ embed_resp

integer, parameter, public input_constants::embed_resp = 3

Definition at line 1283 of file input_constants.F.

◆ gto_cartesian

integer, parameter, public input_constants::gto_cartesian = 1

Definition at line 1289 of file input_constants.F.

◆ gto_spherical

integer, parameter, public input_constants::gto_spherical = 2

Definition at line 1289 of file input_constants.F.

◆ scan_x

integer, parameter, public input_constants::scan_x = 1

Definition at line 1293 of file input_constants.F.

◆ scan_y

integer, parameter, public input_constants::scan_y = 2

Definition at line 1293 of file input_constants.F.

◆ scan_z

integer, parameter, public input_constants::scan_z = 3

Definition at line 1293 of file input_constants.F.

◆ scan_xy

integer, parameter, public input_constants::scan_xy = 12

Definition at line 1293 of file input_constants.F.

◆ scan_xz

integer, parameter, public input_constants::scan_xz = 13

Definition at line 1293 of file input_constants.F.

◆ scan_yz

integer, parameter, public input_constants::scan_yz = 23

Definition at line 1293 of file input_constants.F.

◆ scan_xyz

integer, parameter, public input_constants::scan_xyz = 123

Definition at line 1293 of file input_constants.F.

◆ wfn_mix_orig_occ

integer, parameter, public input_constants::wfn_mix_orig_occ = 1

Definition at line 1302 of file input_constants.F.

◆ wfn_mix_orig_virtual

integer, parameter, public input_constants::wfn_mix_orig_virtual = 2

Definition at line 1302 of file input_constants.F.

◆ wfn_mix_orig_external

integer, parameter, public input_constants::wfn_mix_orig_external = 3

Definition at line 1302 of file input_constants.F.

◆ e_dens_total_hard_approx

integer, parameter, public input_constants::e_dens_total_hard_approx = 1

Definition at line 1307 of file input_constants.F.

◆ e_dens_total_density

integer, parameter, public input_constants::e_dens_total_density = 2

Definition at line 1307 of file input_constants.F.

◆ e_dens_soft_density

integer, parameter, public input_constants::e_dens_soft_density = 3

Definition at line 1307 of file input_constants.F.

◆ bse_singlet

integer, parameter, public input_constants::bse_singlet = 0

Definition at line 1311 of file input_constants.F.

◆ bse_triplet

integer, parameter, public input_constants::bse_triplet = 1

Definition at line 1311 of file input_constants.F.

◆ bse_fulldiag

integer, parameter, public input_constants::bse_fulldiag = 0

Definition at line 1315 of file input_constants.F.

◆ bse_iterdiag

integer, parameter, public input_constants::bse_iterdiag = 1

Definition at line 1315 of file input_constants.F.

◆ bse_tda

integer, parameter, public input_constants::bse_tda = 0

Definition at line 1319 of file input_constants.F.

◆ bse_abba

integer, parameter, public input_constants::bse_abba = 1

Definition at line 1319 of file input_constants.F.

◆ bse_both

integer, parameter, public input_constants::bse_both = 2

Definition at line 1319 of file input_constants.F.

◆ bse_screening_w0

integer, parameter, public input_constants::bse_screening_w0 = 0

Definition at line 1324 of file input_constants.F.

◆ bse_screening_tdhf

integer, parameter, public input_constants::bse_screening_tdhf = 1

Definition at line 1324 of file input_constants.F.

◆ bse_screening_rpa

integer, parameter, public input_constants::bse_screening_rpa = 2

Definition at line 1324 of file input_constants.F.

◆ bse_screening_alpha

integer, parameter, public input_constants::bse_screening_alpha = 3

Definition at line 1324 of file input_constants.F.

◆ bse_iter_en_cond

integer, parameter, public input_constants::bse_iter_en_cond = 0

Definition at line 1330 of file input_constants.F.

◆ bse_iter_res_cond

integer, parameter, public input_constants::bse_iter_res_cond = 1

Definition at line 1330 of file input_constants.F.

◆ bse_iter_both_cond

integer, parameter, public input_constants::bse_iter_both_cond = 2

Definition at line 1330 of file input_constants.F.

◆ sigma_none

integer, parameter, public input_constants::sigma_none = 0

Definition at line 1334 of file input_constants.F.

◆ sigma_pbe_s2

integer, parameter, public input_constants::sigma_pbe_s2 = 1

Definition at line 1334 of file input_constants.F.

◆ sigma_pbe0_s1

integer, parameter, public input_constants::sigma_pbe0_s1 = 2

Definition at line 1334 of file input_constants.F.

◆ sigma_pbe0_s2

integer, parameter, public input_constants::sigma_pbe0_s2 = 3

Definition at line 1334 of file input_constants.F.

◆ sigma_pbe_s1

integer, parameter, public input_constants::sigma_pbe_s1 = 4

Definition at line 1334 of file input_constants.F.

◆ smeagol_bulklead_leftright

integer, parameter, public input_constants::smeagol_bulklead_leftright = 1

Definition at line 1341 of file input_constants.F.

◆ smeagol_bulklead_left

integer, parameter, public input_constants::smeagol_bulklead_left = 2

Definition at line 1341 of file input_constants.F.

◆ smeagol_bulklead_right

integer, parameter, public input_constants::smeagol_bulklead_right = 3

Definition at line 1341 of file input_constants.F.

◆ smeagol_gridmethod_traditional

integer, parameter, public input_constants::smeagol_gridmethod_traditional = 0

Definition at line 1345 of file input_constants.F.

◆ smeagol_gridmethod_adaptive

integer, parameter, public input_constants::smeagol_gridmethod_adaptive = 1

Definition at line 1345 of file input_constants.F.

◆ smeagol_integraltype_gauss_legendre

integer, parameter, public input_constants::smeagol_integraltype_gauss_legendre = 1

Definition at line 1348 of file input_constants.F.

◆ smeagol_integraltype_gauss_chebyshev

integer, parameter, public input_constants::smeagol_integraltype_gauss_chebyshev = 2

Definition at line 1348 of file input_constants.F.

◆ smeagol_runtype_bulktransport

integer, parameter, public input_constants::smeagol_runtype_bulktransport = 0

Definition at line 1351 of file input_constants.F.

◆ smeagol_runtype_emtransport

integer, parameter, public input_constants::smeagol_runtype_emtransport = 1

Definition at line 1351 of file input_constants.F.