input_constants Namespace 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	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_et_becke = 2
INTEGER, parameter, public	do_qs = 1
INTEGER, parameter, public	do_fist = 2
INTEGER, parameter, public	do_qmmm = 4
INTEGER, parameter, public	do_eip = 5
INTEGER, parameter, public	do_ep = 6
INTEGER, parameter, public	do_mixed = 7
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	BLACS_GRID_SQUARE = 1
INTEGER, parameter, public	BLACS_GRID_ROW = 2
INTEGER, parameter, public	BLACS_GRID_COL = 3
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_ewald_none = 1
INTEGER, parameter, public	do_ewald_ewald = 2
INTEGER, parameter, public	do_ewald_pme = 3
INTEGER, parameter, public	do_ewald_spme = 4
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_xsc = 2
INTEGER, parameter, public	plane_def_atoms = 0
INTEGER, parameter, public	plane_def_vec = 1
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	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	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	electronic_spectra_run = 7
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	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_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	do_dkh4_atom = 114
INTEGER, parameter, public	do_dkh5_atom = 115
INTEGER, parameter, public	no_pseudo = 0
INTEGER, parameter, public	gth_pseudo = 1
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	atomic_guess = 1
INTEGER, parameter, public	restart_guess = 2
INTEGER, parameter, public	random_guess = 3
INTEGER, parameter, public	core_guess = 4
INTEGER, parameter, public	densities_guess = 5
INTEGER, parameter, public	history_guess = 6
INTEGER, parameter, public	no_guess = 7
INTEGER, parameter, public	mopac_guess = 8
INTEGER, parameter, public	sparse_guess = 9
INTEGER, parameter, public	pw_interp = 1
INTEGER, parameter, public	spline3_nopbc_interp = 2
INTEGER, parameter, public	spline3_pbc_interp = 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	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_lripaw = 4
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_scptb = 18
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	rsgrid_distributed = 0
INTEGER, parameter, public	rsgrid_replicated = 1
INTEGER, parameter, public	rsgrid_automatic = 2
INTEGER, parameter, public	do_par_atom = 0
INTEGER, parameter, public	do_par_grid = 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	helium_cell_shape_none = 0
INTEGER, parameter, public	helium_cell_shape_cube = 1
INTEGER, parameter, public	helium_cell_shape_octahedron = 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	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_link_imomm = 1
INTEGER, parameter, public	do_qmmm_link_gho = 2
INTEGER, parameter, public	do_qmmm_link_pseudo = 3
INTEGER, parameter, public	do_center_none = 0
INTEGER, parameter, public	do_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	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_ff_undef = 0
INTEGER, parameter, public	do_ff_quartic = 1
INTEGER, parameter, public	do_ff_g96 = 2
INTEGER, parameter, public	do_ff_charmm = 3
INTEGER, parameter, public	do_ff_harmonic = 4
INTEGER, parameter, public	do_ff_g87 = 5
INTEGER, parameter, public	do_ff_morse = 6
INTEGER, parameter, public	do_ff_cubic = 7
INTEGER, parameter, public	do_ff_mixed_bend_stretch = 8
INTEGER, parameter, public	do_ff_amber = 9
INTEGER, parameter, public	do_ff_mm2 = 10
INTEGER, parameter, public	do_ff_mm3 = 11
INTEGER, parameter, public	do_ff_mm4 = 12
INTEGER, parameter, public	do_ff_fues = 13
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_multipole_none = -1
INTEGER, parameter, public	do_multipole_charge = 0
INTEGER, parameter, public	do_multipole_dipole = 1
INTEGER, parameter, public	do_multipole_quadrupole = 2
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_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	do_loc_homo = 0
INTEGER, parameter, public	do_loc_lumo = 1
INTEGER, parameter, public	do_loc_both = 2
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_sparse_diag = 4
INTEGER, parameter, public	ot_precond_full_all = 5
INTEGER, parameter, public	ot_precond_full_single_inverse = 6
INTEGER, parameter, public	ot_precond_sparse_kinetic = 7
INTEGER, parameter, public	ot_precond_sparse_kinetic_sainv = 8
INTEGER, parameter, public	ot_precond_sparse_inverse = 9
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_sainv = 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	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	add_last_no = 0
INTEGER, parameter, public	add_last_numeric = 1
INTEGER, parameter, public	add_last_symbolic = 2
INTEGER, parameter, public	silent_print_level = 0
INTEGER, parameter, public	low_print_level = 1
INTEGER, parameter, public	medium_print_level = 2
INTEGER, parameter, public	high_print_level = 3
INTEGER, parameter, public	debug_print_level = 4
INTEGER, parameter, public	xc_rho_no_smooth = 0
INTEGER, parameter, public	xc_rho_spline2_smooth = 1
INTEGER, parameter, public	xc_rho_spline3_smooth = 2
INTEGER, parameter, public	xc_rho_nn10 = 3
INTEGER, parameter, public	xc_rho_nn50 = 4
INTEGER, parameter, public	xc_deriv_pw = 0
INTEGER, parameter, public	xc_deriv_spline2 = 1
INTEGER, parameter, public	xc_deriv_spline3 = 2
INTEGER, parameter, public	xc_deriv_spline2_smooth = 3
INTEGER, parameter, public	xc_deriv_spline3_smooth = 4
INTEGER, parameter, public	xc_deriv_nn10_smooth = 5
INTEGER, parameter, public	xc_deriv_nn50_smooth = 6
INTEGER, parameter, public	xc_deriv_collocate = 7
INTEGER, parameter, public	xc_old_f_routine = 0
INTEGER, parameter, public	xc_new_f_routine = 1
INTEGER, parameter, public	xc_test_lsd_f_routine = 3
INTEGER, parameter, public	xc_debug_new_routine = 4
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	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_lanczos = 0
INTEGER, parameter, public	tddfpt_davidson = 1
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 = 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_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_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	no_precond = 0
INTEGER, parameter, public	precond_spl3_aint = 1
INTEGER, parameter, public	precond_spl3_1 = 2
INTEGER, parameter, public	precond_spl3_aint2 = 3
INTEGER, parameter, public	precond_spl3_2 = 4
INTEGER, parameter, public	precond_spl3_3 = 5
INTEGER, parameter, public	PERIODIC3D = 1000
INTEGER, parameter, public	ANALYTIC2D = 1001
INTEGER, parameter, public	ANALYTIC1D = 1002
INTEGER, parameter, public	ANALYTIC0D = 1003
INTEGER, parameter, public	MT2D = 1101
INTEGER, parameter, public	MT1D = 1102
INTEGER, parameter, public	MT0D = 1103
INTEGER, parameter, public	HOCKNEY2D = 1201
INTEGER, parameter, public	HOCKNEY1D = 1202
INTEGER, parameter, public	HOCKNEY0D = 1203
INTEGER, parameter, public	MULTIPOLE2D = 1301
INTEGER, parameter, public	MULTIPOLE1D = 1302
INTEGER, parameter, public	MULTIPOLE0D = 1303
INTEGER, parameter, public	WAVELET3D = 1400
INTEGER, parameter, public	WAVELET2D = 1401
INTEGER, parameter, public	WAVELET1D = 1402
INTEGER, parameter, public	WAVELET0D = 1403
INTEGER, parameter, public	use_none = 0
INTEGER, parameter, public	use_periodic = 1
INTEGER, parameter, public	use_analytic = 2
INTEGER, parameter, public	use_mt = 3
INTEGER, parameter, public	use_hockney = 5
INTEGER, parameter, public	use_multipole = 4
INTEGER, parameter, public	use_wavelet = 6
INTEGER, parameter, public	use_rs_grid = 0
INTEGER, parameter, public	use_gs_grid = 1
INTEGER, parameter, public	xgga_b88 = 101
INTEGER, parameter, public	xgga_b88x = 102
INTEGER, parameter, public	xgga_pw86 = 103
INTEGER, parameter, public	xgga_pw91 = 104
INTEGER, parameter, public	xgga_pbex = 105
INTEGER, parameter, public	xgga_revpbe = 106
INTEGER, parameter, public	xgga_optx = 107
INTEGER, parameter, public	xgga_hcth = 108
INTEGER, parameter, public	xgga_tpss = 109
INTEGER, parameter, public	xalpha = 110
INTEGER, parameter, public	xgga_pbe = 111
INTEGER, parameter, public	xgga_opt = 112
INTEGER, parameter, public	xgga_ev93 = 113
INTEGER, parameter, public	cgga_lyp = 201
INTEGER, parameter, public	c_pade = 202
INTEGER, parameter, public	cgga_hcth93 = 203
INTEGER, parameter, public	cgga_hcth120 = 204
INTEGER, parameter, public	cgga_hcth147 = 205
INTEGER, parameter, public	cgga_hcth407 = 206
INTEGER, parameter, public	cgga_cs1 = 207
INTEGER, parameter, public	cgga_pw86 = 208
INTEGER, parameter, public	c_pw92 = 209
INTEGER, parameter, public	c_pw92dmc = 210
INTEGER, parameter, public	c_pw92vmc = 211
INTEGER, parameter, public	c_pz = 212
INTEGER, parameter, public	c_pzdmc = 213
INTEGER, parameter, public	c_pzvmc = 214
INTEGER, parameter, public	c_vwn = 215
INTEGER, parameter, public	cgga_pbe = 216
INTEGER, parameter, public	ke_ol1 = 301
INTEGER, parameter, public	ke_ol2 = 302
INTEGER, parameter, public	ke_llp = 303
INTEGER, parameter, public	ke_pw86 = 304
INTEGER, parameter, public	ke_pw91 = 305
INTEGER, parameter, public	ke_lc = 306
INTEGER, parameter, public	ke_t92 = 307
INTEGER, parameter, public	ke_pbe = 308
INTEGER, parameter, public	ke_revpbe = 309
INTEGER, parameter, public	ke_tf = 310
INTEGER, parameter, public	ke_tfw = 311
INTEGER, parameter, public	pw_orig = 209
INTEGER, parameter, public	pw_dmc = 210
INTEGER, parameter, public	pw_vmc = 211
INTEGER, parameter, public	pz_orig = 212
INTEGER, parameter, public	pz_dmc = 213
INTEGER, parameter, public	pz_vmc = 214
INTEGER, parameter, public	xc_b97_orig = 401
INTEGER, parameter, public	xc_b97_grimme = 402
INTEGER, parameter, public	use_perd_x = 0
INTEGER, parameter, public	use_perd_y = 1
INTEGER, parameter, public	use_perd_z = 2
INTEGER, parameter, public	use_perd_xy = 3
INTEGER, parameter, public	use_perd_xz = 4
INTEGER, parameter, public	use_perd_yz = 5
INTEGER, parameter, public	use_perd_xyz = 6
INTEGER, parameter, public	use_perd_none = 7
INTEGER, parameter, public	do_clv_geo_center = 0
INTEGER, parameter, public	do_clv_fix_point = 1
INTEGER, parameter, public	do_clv_xyz = 0
INTEGER, parameter, public	do_clv_x = 1
INTEGER, parameter, public	do_clv_y = 2
INTEGER, parameter, public	do_clv_z = 3
INTEGER, parameter, public	do_clv_xy = 4
INTEGER, parameter, public	do_clv_xz = 5
INTEGER, parameter, public	do_clv_yz = 6
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	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_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_dip_len2 = 3
INTEGER, parameter, public	xas_scf_default = 0
INTEGER, parameter, public	xas_scf_general = 1
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	xc_pbe_orig = 11
INTEGER, parameter, public	xc_pbe_rev = 12
INTEGER, parameter, public	xc_pbe_sol = 13
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_scp = 126
INTEGER, parameter, public	outer_scf_none = 127
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	do_s2_restraint = 872
INTEGER, parameter, public	do_s2_constraint = 873
INTEGER, parameter, public	general_roks = 1
INTEGER, parameter, public	high_spin_roks = 2
INTEGER, parameter, public	do_vwn5 = 1
INTEGER, parameter, public	do_vwn3 = 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	model_block_count = 453
INTEGER, parameter, public	model_block_surface = 454
INTEGER, parameter, public	model_block_lmax = 455
INTEGER, parameter, public	opt_target_minimum = 456
INTEGER, parameter, public	opt_target_median = 457
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_hfx_potential_coulomb = 1
INTEGER, parameter, public	do_hfx_potential_short = 2
INTEGER, parameter, public	do_hfx_potential_long = 3
INTEGER, parameter, public	do_hfx_potential_mix_cl = 4
INTEGER, parameter, public	do_hfx_potential_gaussian = 5
INTEGER, parameter, public	do_hfx_potential_mix_lg = 6
INTEGER, parameter, public	do_hfx_potential_id = 7
INTEGER, parameter, public	do_hfx_potential_truncated = 8
INTEGER, parameter, public	do_hfx_potential_mix_cl_trunc = 9
INTEGER, parameter, public	do_mp2_potential_TShPSC = 1009
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	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_scp_basis_set = 4
INTEGER, parameter, public	use_ri_aux_basis_set = 5
INTEGER, parameter, public	use_lri_basis_set = 6
INTEGER, parameter, public	do_admm_basis_set_projection = 1
INTEGER, parameter, public	do_admm_block_density_matrix = 2
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_block_aux_basis_off = 0
INTEGER, parameter, public	do_admm_block_aux_basis_on = 1
INTEGER, parameter, public	do_admm_block_purify_off = 0
INTEGER, parameter, public	do_admm_block_purify_full = 1
INTEGER, parameter, public	do_admm_block_purify_blocked = 2
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	do_pw_grid_blocked_false = 0
INTEGER, parameter, public	do_pw_grid_blocked_true = 1
INTEGER, parameter, public	do_pw_grid_blocked_free = 2
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	do_fft_cu = 8
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	copy_coeff = 1
INTEGER, parameter, public	copy_fcoeff = 2
INTEGER, parameter, public	do_taylor = 1
INTEGER, parameter, public	do_diag = 2
INTEGER, parameter, public	do_pade = 3
INTEGER, parameter, public	do_arnoldi = 4
INTEGER, parameter, public	extr_mos = 1
INTEGER, parameter, public	extr_s_ks = 2
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	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_scf_ns = 17
INTEGER, parameter, public	ls_scf_trs4 = 18
INTEGER, parameter, public	ls_scf_line_search_3point = 3
INTEGER, parameter, public	ls_scf_line_search_3point_2d = 6
INTEGER, parameter, public	mp2_method_none = 0
INTEGER, parameter, public	mp2_method_laplace = 2
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	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	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	callgraph_none = 0
INTEGER, parameter, public	callgraph_master = 1
INTEGER, parameter, public	callgraph_all = 2
INTEGER, parameter, public	cell_sym_none = 0
INTEGER, parameter, public	cell_sym_triclinic = 1
INTEGER, parameter, public	cell_sym_monoclinic = 2
INTEGER, parameter, public	cell_sym_orthorhombic = 3
INTEGER, parameter, public	cell_sym_tetragonal_ab = 4
INTEGER, parameter, public	cell_sym_tetragonal_ac = 5
INTEGER, parameter, public	cell_sym_tetragonal_bc = 6
INTEGER, parameter, public	cell_sym_rhombohedral = 7
INTEGER, parameter, public	cell_sym_hexagonal = 8
INTEGER, parameter, public	cell_sym_cubic = 9

---

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

INTEGER,parameter,public input_constants::add_last_no = 0

Definition at line 469 of file input_constants.f90.

Referenced by cp_output_handling::cp_print_key_section_create().

INTEGER,parameter,public input_constants::add_last_numeric = 1

Definition at line 469 of file input_constants.f90.

Referenced by input_cp2k_distribution::create_2d_mc_section(), input_cp2k_atprop::create_atprop_section(), input_cp2k_motion::create_band_section(), input_cp2k_dft::create_becke_restraint_section(), input_cp2k_motion::create_bfgs_section(), input_cp2k_motion::create_cell_opt_section(), input_cp2k_colvar::create_colvar_section(), input_cp2k_properties_dft::create_current_section(), input_cp2k_dft::create_ddapc_restraint_section(), input_cp2k::create_debug_section(), input_cp2k_dft::create_density_fitting_section(), input_cp2k_properties_dft::create_epr_section(), input_cp2k_properties_dft::create_et_coupling_section(), input_cp2k_poisson::create_ewald_section(), input_cp2k_force_eval::create_f_env_print_section(), input_cp2k::create_farming_section(), input_cp2k_free_energy::create_fe_section(), input_cp2k_motion::create_geoopt_section(), input_cp2k::create_global_section(), input_cp2k_poisson::create_gspace_interp_section(), input_cp2k_dft::create_gspace_interp_section(), input_cp2k_motion::create_helium_section(), input_cp2k_hfx::create_hf_load_balance_section(), input_cp2k_hfx::create_hfx_section(), input_cp2k_dft::create_implicit_solv_section(), input_cp2k_dft::create_interp_section(), input_cp2k_properties_dft::create_linres_section(), input_cp2k_dft::create_localize_section(), input_cp2k_motion::create_md_print_section(), input_cp2k_free_energy::create_metadyn_section(), input_cp2k_vib::create_mode_selective_section(), input_cp2k_motion::create_motion_section(), input_cp2k_mp2::create_mp2_section(), input_cp2k_poisson::create_multipole_section(), input_cp2k_properties_dft::create_nmr_section(), input_cp2k_motion::create_opt_band_section(), input_cp2k_dft::create_print_bsse_section(), input_cp2k_mixed::create_print_mix_section(), input_cp2k_qmmm::create_print_qmmm_section(), input_cp2k_resp::create_print_resp_section(), input_cp2k_vib::create_print_vib_section(), input_cp2k_qmmm::create_qmmm_interp_section(), input_cp2k_properties_dft::create_restraint_A(), input_cp2k_dft::create_rtp_section(), input_cp2k_dft::create_scf_section(), input_cp2k_dft::create_scp_section(), input_cp2k_motion::create_shellcore_opt_section(), input_cp2k_properties_dft::create_spin_spin_section(), input_cp2k::create_test_section(), input_cp2k_motion::create_ts_section(), input_cp2k_xc::create_vdw_potential_section(), input_cp2k_dft::create_xas_section(), and input_cp2k_dft::print_wanniers().

INTEGER,parameter,public input_constants::add_last_symbolic = 2

Definition at line 469 of file input_constants.f90.

REAL(KIND=dp),parameter,public input_constants::ALPHA_IMOMM_DEFAULT = 1.38_dp

Definition at line 51 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_link_section().

INTEGER,parameter,public input_constants::ANALYTIC0D = 1003

Definition at line 553 of file input_constants.f90.

Referenced by pw_poisson_types::pw_green_create(), pw_poisson_methods::pw_poisson_check(), and pw_poisson_methods::pw_poisson_solve().

INTEGER,parameter,public input_constants::ANALYTIC1D = 1002

Definition at line 553 of file input_constants.f90.

Referenced by pw_poisson_types::pw_green_create(), pw_poisson_methods::pw_poisson_check(), and pw_poisson_methods::pw_poisson_solve().

INTEGER,parameter,public input_constants::ANALYTIC2D = 1001

Definition at line 553 of file input_constants.f90.

Referenced by pw_poisson_types::pw_green_create(), pw_poisson_methods::pw_poisson_check(), and pw_poisson_methods::pw_poisson_solve().

INTEGER,parameter,public input_constants::atom_basis_run = 3

Definition at line 141 of file input_constants.f90.

Referenced by atom::atom_code(), and input_cp2k_atom::create_atom_section().

INTEGER,parameter,public input_constants::atom_energy_run = 2

Definition at line 141 of file input_constants.f90.

Referenced by input_cp2k_atom::create_atom_section().

INTEGER,parameter,public input_constants::atom_no_run = 1

Definition at line 141 of file input_constants.f90.

Referenced by input_cp2k_atom::create_atom_section().

INTEGER,parameter,public input_constants::atom_pseudo_run = 4

Definition at line 141 of file input_constants.f90.

Referenced by input_cp2k_atom::create_atom_section().

INTEGER,parameter,public input_constants::atomic_guess = 1

Definition at line 192 of file input_constants.f90.

Referenced by qs_initial_guess::calculate_first_density_matrix(), input_cp2k_dft::create_scf_section(), and scf_control_types::scf_c_create().

INTEGER,parameter,public input_constants::band_diis_opt = 1

Definition at line 55 of file input_constants.f90.

Referenced by neb_utils::build_replica_coords(), input_cp2k_motion::create_opt_band_section(), and neb_methods::neb().

INTEGER,parameter,public input_constants::band_md_opt = 0

Definition at line 55 of file input_constants.f90.

Referenced by input_cp2k_motion::create_opt_band_section(), neb_io::dump_neb_info(), and neb_md_utils::neb_initialize_velocity().

INTEGER,parameter,public input_constants::BLACS_GRID_COL = 3

Definition at line 65 of file input_constants.f90.

Referenced by cp_blacs_env::cp_blacs_env_create(), and input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::BLACS_GRID_ROW = 2

Definition at line 65 of file input_constants.f90.

Referenced by input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::BLACS_GRID_SQUARE = 1

Definition at line 65 of file input_constants.f90.

Referenced by input_cp2k::create_global_section(), global_types::globenv_create(), and mp2_gpw::mp2_gpw_main().

INTEGER,parameter,public input_constants::broy_mix = 4

Definition at line 830 of file input_constants.f90.

Referenced by input_cp2k_dft::create_mixing_section(), and qs_scf::scf().

INTEGER,parameter,public input_constants::broy_mix_new = 5

Definition at line 830 of file input_constants.f90.

Referenced by input_cp2k_dft::create_mixing_section(), and qs_scf::scf().

INTEGER,parameter,public input_constants::bsse_run = 9

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), and input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::c_pade = 202

Definition at line 596 of file input_constants.f90.

INTEGER,parameter,public input_constants::c_pw92 = 209

Definition at line 596 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section().

INTEGER,parameter,public input_constants::c_pw92dmc = 210

Definition at line 596 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section().

INTEGER,parameter,public input_constants::c_pw92vmc = 211

Definition at line 596 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section().

INTEGER,parameter,public input_constants::c_pz = 212

Definition at line 596 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section().

INTEGER,parameter,public input_constants::c_pzdmc = 213

Definition at line 596 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section().

INTEGER,parameter,public input_constants::c_pzvmc = 214

Definition at line 596 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section().

INTEGER,parameter,public input_constants::c_vwn = 215

Definition at line 596 of file input_constants.f90.

INTEGER,parameter,public input_constants::callgraph_all = 2

Definition at line 916 of file input_constants.f90.

INTEGER,parameter,public input_constants::callgraph_master = 1

Definition at line 916 of file input_constants.f90.

INTEGER,parameter,public input_constants::callgraph_none = 0

Definition at line 916 of file input_constants.f90.

INTEGER,parameter,public input_constants::cell_opt_run = 14

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), and input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::cell_sym_cubic = 9

Definition at line 921 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_cell_section(), cell_opt_utils::get_dg_dh(), and cell_types::init_cell().

INTEGER,parameter,public input_constants::cell_sym_hexagonal = 8

Definition at line 921 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_cell_section(), cell_opt_utils::get_dg_dh(), and cell_types::init_cell().

INTEGER,parameter,public input_constants::cell_sym_monoclinic = 2

Definition at line 921 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_cell_section(), cell_opt_utils::get_dg_dh(), and cell_types::init_cell().

INTEGER,parameter,public input_constants::cell_sym_none = 0

Definition at line 921 of file input_constants.f90.

Referenced by cell_types::cell_create(), input_cp2k_subsys::create_cell_section(), cell_types::read_cell(), and cell_types::write_cell().

INTEGER,parameter,public input_constants::cell_sym_orthorhombic = 3

Definition at line 921 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_cell_section(), cell_opt_utils::get_dg_dh(), and cell_types::init_cell().

INTEGER,parameter,public input_constants::cell_sym_rhombohedral = 7

Definition at line 921 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_cell_section(), cell_opt_utils::get_dg_dh(), and cell_types::init_cell().

INTEGER,parameter,public input_constants::cell_sym_tetragonal_ab = 4

Definition at line 921 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_cell_section(), cell_opt_utils::get_dg_dh(), and cell_types::init_cell().

INTEGER,parameter,public input_constants::cell_sym_tetragonal_ac = 5

Definition at line 921 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_cell_section(), cell_opt_utils::get_dg_dh(), and cell_types::init_cell().

INTEGER,parameter,public input_constants::cell_sym_tetragonal_bc = 6

Definition at line 921 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_cell_section(), cell_opt_utils::get_dg_dh(), and cell_types::init_cell().

INTEGER,parameter,public input_constants::cell_sym_triclinic = 1

Definition at line 921 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_cell_section(), cell_opt_utils::get_dg_dh(), and cell_types::init_cell().

INTEGER,parameter,public input_constants::cgga_cs1 = 207

Definition at line 596 of file input_constants.f90.

INTEGER,parameter,public input_constants::cgga_hcth120 = 204

Definition at line 596 of file input_constants.f90.

INTEGER,parameter,public input_constants::cgga_hcth147 = 205

Definition at line 596 of file input_constants.f90.

INTEGER,parameter,public input_constants::cgga_hcth407 = 206

Definition at line 596 of file input_constants.f90.

INTEGER,parameter,public input_constants::cgga_hcth93 = 203

Definition at line 596 of file input_constants.f90.

INTEGER,parameter,public input_constants::cgga_lyp = 201

Definition at line 596 of file input_constants.f90.

INTEGER,parameter,public input_constants::cgga_pbe = 216

Definition at line 596 of file input_constants.f90.

INTEGER,parameter,public input_constants::cgga_pw86 = 208

Definition at line 596 of file input_constants.f90.

REAL(KIND=dp),parameter,public input_constants::CHARGE_SCALE_FACTOR = 1.00_dp

Definition at line 51 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_link_section().

INTEGER,parameter,public input_constants::cholesky_inverse = 3

Definition at line 187 of file input_constants.f90.

Referenced by input_cp2k_dft::create_scf_section(), qs_scf_diagonalization::do_block_krylov_diag(), qs_scf_diagonalization::do_general_diag(), qs_scf_diagonalization::do_roks_diag(), qs_scf_methods::eigensolver(), qs_scf::init_scf_run(), mp2::mp2_main(), and qs_scf::scf_env_check_i_alloc().

INTEGER,parameter,public input_constants::cholesky_off = 0

Definition at line 187 of file input_constants.f90.

Referenced by input_cp2k_dft::create_scf_section(), and qs_scf::init_scf_run().

INTEGER,parameter,public input_constants::cholesky_reduce = 1

Definition at line 187 of file input_constants.f90.

Referenced by input_cp2k_dft::create_scf_section().

INTEGER,parameter,public input_constants::cholesky_restore = 2

Definition at line 187 of file input_constants.f90.

Referenced by input_cp2k_dft::create_scf_section().

INTEGER,parameter,public input_constants::clustering_box = 1

Definition at line 746 of file input_constants.f90.

INTEGER,parameter,public input_constants::clustering_h_on_heavier = 2

Definition at line 746 of file input_constants.f90.

INTEGER,parameter,public input_constants::clustering_none = 0

Definition at line 746 of file input_constants.f90.

INTEGER,parameter,public input_constants::clustering_small_on_larger = 3

Definition at line 746 of file input_constants.f90.

INTEGER,parameter,public input_constants::constant_env = 1

Definition at line 868 of file input_constants.f90.

Referenced by input_cp2k_dft::create_efield_section(), efield_utils::make_field(), and cp_control_utils::read_efield_sections().

INTEGER,parameter,public input_constants::contracted_gto = 3

Definition at line 151 of file input_constants.f90.

Referenced by input_cp2k_atom::atom_basis_section(), and atom_types::init_atom_basis().

INTEGER,parameter,public input_constants::copy_coeff = 1

Definition at line 849 of file input_constants.f90.

Referenced by scp_coeff_types::create_replicated_coeff(), and scp_coeff_types::deallocate_replicated_coeff().

INTEGER,parameter,public input_constants::copy_fcoeff = 2

Definition at line 849 of file input_constants.f90.

INTEGER,parameter,public input_constants::core_guess = 4

Definition at line 192 of file input_constants.f90.

Referenced by qs_initial_guess::calculate_first_density_matrix(), input_cp2k_dft::create_scf_section(), and scf_control_types::scf_c_read_parameters().

INTEGER,parameter,public input_constants::current_gauge_atom = 3

Definition at line 418 of file input_constants.f90.

Referenced by qs_linres_atom_current::calculate_jrho_atom(), qs_linres_atom_current::calculate_jrho_atom_rad(), qs_linres_current::calculate_jrho_resp(), input_cp2k_properties_dft::create_current_section(), qs_linres_current_utils::current_env_init(), and qs_linres_current::current_set_gauge().

INTEGER,parameter,public input_constants::current_gauge_r = 1

Definition at line 418 of file input_constants.f90.

Referenced by input_cp2k_properties_dft::create_current_section().

INTEGER,parameter,public input_constants::current_gauge_r_and_step_func = 2

Definition at line 418 of file input_constants.f90.

Referenced by input_cp2k_properties_dft::create_current_section().

INTEGER,parameter,public input_constants::current_orb_center_atom = 3

Definition at line 418 of file input_constants.f90.

Referenced by input_cp2k_properties_dft::create_current_section().

INTEGER,parameter,public input_constants::current_orb_center_box = 4

Definition at line 418 of file input_constants.f90.

Referenced by input_cp2k_properties_dft::create_current_section().

INTEGER,parameter,public input_constants::current_orb_center_common = 2

Definition at line 418 of file input_constants.f90.

Referenced by input_cp2k_properties_dft::create_current_section().

INTEGER,parameter,public input_constants::current_orb_center_wannier = 1

Definition at line 418 of file input_constants.f90.

Referenced by input_cp2k_properties_dft::create_current_section().

INTEGER,parameter,public input_constants::debug_print_level = 4

Definition at line 472 of file input_constants.f90.

Referenced by input_cp2k_motion::create_avgs_section(), input_cp2k_dft::create_ep_section(), input_cp2k::create_global_section(), input_cp2k_motion::create_helium_section(), input_cp2k_dft::create_localize_section(), input_cp2k_dft::create_print_dft_section(), input_cp2k_mm::create_print_mm_section(), input_cp2k_vib::create_print_vib_section(), input_cp2k_qmmm::create_qmmm_interp_section(), input_cp2k_subsys::create_subsys_print_section(), input_cp2k_subsys::create_topology_section(), input_cp2k_mp2::create_wfc_gpw(), input_cp2k_binary_restarts::read_binary_thermostats_nose(), and environment::read_global_section().

INTEGER,parameter,public input_constants::debug_run = 8

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), input_cp2k::create_global_section(), and force_env_methods::force_env_calc_num_pressure().

INTEGER,parameter,public input_constants::default_bfgs_method_id = 2

Definition at line 449 of file input_constants.f90.

Referenced by cell_opt::cp_cell_opt_low(), geo_opt::cp_geo_opt_low(), input_cp2k_motion::create_geoopt_section(), and gopt_param_types::gopt_param_read().

INTEGER,parameter,public input_constants::default_cell_direct_id = 2

Definition at line 465 of file input_constants.f90.

Referenced by gopt_f_methods::apply_cell_change(), input_cp2k_motion::create_cell_opt_section(), and gopt_f_methods::gopt_f_create_x0().

INTEGER,parameter,public input_constants::default_cell_geo_opt_id = 0

Definition at line 465 of file input_constants.f90.

Referenced by input_cp2k_motion::create_cell_opt_section().

INTEGER,parameter,public input_constants::default_cell_md_id = 1

Definition at line 465 of file input_constants.f90.

Referenced by input_cp2k_motion::create_cell_opt_section().

INTEGER,parameter,public input_constants::default_cell_method_id = 3

Definition at line 453 of file input_constants.f90.

Referenced by cg_utils::cg_linmin(), and gopt_f_types::gopt_f_create().

INTEGER,parameter,public input_constants::default_cg_method_id = 3

Definition at line 449 of file input_constants.f90.

Referenced by input_cp2k_motion::create_geoopt_section().

INTEGER,parameter,public input_constants::default_dimer_method_id = 1

Definition at line 458 of file input_constants.f90.

Referenced by input_cp2k_motion::create_ts_section().

INTEGER,parameter,public input_constants::default_lbfgs_method_id = 1

Definition at line 449 of file input_constants.f90.

Referenced by input_cp2k_motion::create_geoopt_section().

INTEGER,parameter,public input_constants::default_minimization_method_id = 1

Definition at line 453 of file input_constants.f90.

Referenced by cp_eval_at(), and input_cp2k_motion::create_geoopt_section().

INTEGER,parameter,public input_constants::default_shellcore_method_id = 4

Definition at line 453 of file input_constants.f90.

Referenced by shell_opt::optimize_shell_core().

INTEGER,parameter,public input_constants::default_ts_method_id = 2

Definition at line 453 of file input_constants.f90.

Referenced by input_cp2k_motion::create_geoopt_section(), bfgs_optimizer::geoopt_bfgs(), and cp_lbfgs_geo::geoopt_lbfgs().

INTEGER,parameter,public input_constants::densities_guess = 5

Definition at line 192 of file input_constants.f90.

Referenced by qs_initial_guess::calculate_first_density_matrix(), input_cp2k_dft::create_scf_section(), and qs_scf::scf_env_initial_rho_setup().

INTEGER,parameter,public input_constants::diag_block_davidson = 4

Definition at line 445 of file input_constants.f90.

Referenced by input_cp2k_dft::create_diagonalization_section(), and qs_scf::scf().

INTEGER,parameter,public input_constants::diag_block_krylov = 3

Definition at line 445 of file input_constants.f90.

Referenced by input_cp2k_dft::create_diagonalization_section(), and qs_scf::scf().

INTEGER,parameter,public input_constants::diag_ot = 2

Definition at line 445 of file input_constants.f90.

Referenced by input_cp2k_dft::create_diagonalization_section(), qs_scf::scf(), and scf_control_types::scf_c_read_parameters().

INTEGER,parameter,public input_constants::diag_standard = 1

Definition at line 445 of file input_constants.f90.

Referenced by input_cp2k_dft::create_diagonalization_section(), and qs_scf::scf().

INTEGER,parameter,public input_constants::direct_p_mix = 1

Definition at line 830 of file input_constants.f90.

Referenced by input_cp2k_dft::create_mixing_section(), qs_scf::scf(), and scf_control_types::scf_c_create().

INTEGER,parameter,public input_constants::do_add = 1

Definition at line 543 of file input_constants.f90.

Referenced by topology_generate_util::check_element_list(), topology_generate_util::connectivity_external_control(), and input_cp2k_subsys::create_generate_section().

INTEGER,parameter,public input_constants::do_adiabatic_hybrid_mcy3 = 1

Definition at line 767 of file input_constants.f90.

Referenced by input_cp2k_xc::create_adiabatic_section(), and xc_adiabatic_utils::rescale_xc_potential().

INTEGER,parameter,public input_constants::do_adiabatic_model_pade = 1

Definition at line 770 of file input_constants.f90.

Referenced by input_cp2k_xc::create_adiabatic_section().

INTEGER,parameter,public input_constants::do_admm_basis_set_projection = 1

Definition at line 793 of file input_constants.f90.

Referenced by admm_methods::admm_calculate_density_matrix(), admm_utils::admm_correct_for_eigenvalues(), admm_methods::admm_fit_mo_coeffs(), admm_methods::admm_merge_ks_matrix(), admm_methods::admm_merge_mo_derivs(), admm_utils::admm_uncorrect_for_eigenvalues(), admm_methods::calc_mixed_overlap_force(), input_cp2k_dft::create_admm_section(), and optbas_fenv_manipulation::modify_input_settings().

INTEGER,parameter,public input_constants::do_admm_block_aux_basis_off = 0

Definition at line 803 of file input_constants.f90.

Referenced by admm_methods::admm_calculate_density_matrix(), admm_methods::admm_fit_mo_coeffs(), admm_methods::admm_merge_ks_matrix(), and input_cp2k_dft::create_admm_block_section().

INTEGER,parameter,public input_constants::do_admm_block_aux_basis_on = 1

Definition at line 803 of file input_constants.f90.

Referenced by admm_methods::admm_calculate_density_matrix(), admm_methods::admm_fit_mo_coeffs(), admm_methods::admm_merge_ks_matrix(), input_cp2k_dft::create_admm_block_section(), and cp_control_utils::read_dft_control().

INTEGER,parameter,public input_constants::do_admm_block_density_matrix = 2

Definition at line 793 of file input_constants.f90.

Referenced by admm_methods::admm_calculate_density_matrix(), admm_types::admm_env_release(), admm_methods::admm_fit_mo_coeffs(), admm_methods::admm_merge_ks_matrix(), admm_methods::admm_merge_mo_derivs(), input_cp2k_dft::create_admm_section(), cp_control_utils::read_dft_control(), and rtp_admm_methods::rtp_admm_fit_mo_coeffs().

INTEGER,parameter,public input_constants::do_admm_block_purify_blocked = 2

Definition at line 807 of file input_constants.f90.

Referenced by admm_methods::admm_calculate_density_matrix(), admm_methods::admm_fit_mo_coeffs(), admm_methods::admm_merge_ks_matrix(), and input_cp2k_dft::create_admm_block_section().

INTEGER,parameter,public input_constants::do_admm_block_purify_full = 1

Definition at line 807 of file input_constants.f90.

Referenced by admm_methods::admm_calculate_density_matrix(), admm_methods::admm_fit_mo_coeffs(), admm_methods::admm_merge_ks_matrix(), and input_cp2k_dft::create_admm_block_section().

INTEGER,parameter,public input_constants::do_admm_block_purify_off = 0

Definition at line 807 of file input_constants.f90.

Referenced by admm_methods::admm_calculate_density_matrix(), admm_methods::admm_fit_mo_coeffs(), admm_methods::admm_merge_ks_matrix(), and input_cp2k_dft::create_admm_block_section().

INTEGER,parameter,public input_constants::do_admm_purify_cauchy = 2

Definition at line 797 of file input_constants.f90.

Referenced by admm_methods::admm_calculate_density_matrix(), admm_methods::admm_fit_mo_coeffs(), admm_methods::admm_merge_ks_matrix(), admm_methods::admm_merge_mo_derivs(), input_cp2k_dft::create_admm_section(), and cp_control_utils::read_dft_control().

INTEGER,parameter,public input_constants::do_admm_purify_cauchy_subspace = 3

Definition at line 797 of file input_constants.f90.

Referenced by admm_methods::admm_calculate_density_matrix(), admm_methods::admm_fit_mo_coeffs(), admm_methods::admm_merge_ks_matrix(), admm_methods::admm_merge_mo_derivs(), input_cp2k_dft::create_admm_section(), and cp_control_utils::read_dft_control().

INTEGER,parameter,public input_constants::do_admm_purify_mo_diag = 4

Definition at line 797 of file input_constants.f90.

Referenced by admm_methods::admm_calculate_density_matrix(), admm_methods::admm_fit_mo_coeffs(), admm_methods::admm_merge_ks_matrix(), admm_methods::admm_merge_mo_derivs(), admm_methods::calc_mixed_overlap_force(), input_cp2k_dft::create_admm_section(), and cp_control_utils::read_dft_control().

INTEGER,parameter,public input_constants::do_admm_purify_mo_no_diag = 5

Definition at line 797 of file input_constants.f90.

Referenced by admm_methods::admm_calculate_density_matrix(), admm_methods::admm_fit_mo_coeffs(), admm_methods::admm_merge_ks_matrix(), admm_methods::admm_merge_mo_derivs(), input_cp2k_dft::create_admm_section(), and cp_control_utils::read_dft_control().

INTEGER,parameter,public input_constants::do_admm_purify_none = 1

Definition at line 797 of file input_constants.f90.

Referenced by admm_methods::admm_calculate_density_matrix(), admm_methods::admm_fit_mo_coeffs(), admm_methods::admm_merge_ks_matrix(), admm_methods::admm_merge_mo_derivs(), admm_methods::calc_mixed_overlap_force(), input_cp2k_dft::create_admm_section(), qs_force::qs_forces(), and cp_control_utils::read_dft_control().

INTEGER,parameter,public input_constants::do_analytic = 1

Definition at line 147 of file input_constants.f90.

Referenced by atom_basis::atom_basis_opt(), atom_energy::atom_energy_opt(), atom_pseudo::atom_pseudo_opt(), atom_fit::basis_fit(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), atom_kind_orbitals::calculate_atomic_density(), atom_kind_orbitals::calculate_atomic_orbitals(), and input_cp2k_atom::create_atom_section().

INTEGER,parameter,public input_constants::do_arnoldi = 4

Definition at line 852 of file input_constants.f90.

Referenced by input_cp2k_dft::create_rtp_section(), rt_propagator_init::init_propagators(), and rt_propagation_methods::propagation_step().

INTEGER,parameter,public input_constants::do_atom = 1

Definition at line 27 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), and input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::do_b_neb = 0

Definition at line 176 of file input_constants.f90.

Referenced by input_cp2k_motion::create_band_section(), neb_utils::get_neb_force(), and neb_utils::get_tangent().

INTEGER,parameter,public input_constants::do_band = 13

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), and input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::do_band_cartesian = 0

Definition at line 58 of file input_constants.f90.

Referenced by neb_utils::neb_replica_distance(), neb_types::neb_var_create(), and neb_utils::reorient_images().

INTEGER,parameter,public input_constants::do_band_collective = 1

Definition at line 58 of file input_constants.f90.

Referenced by input_cp2k_restarts::update_motion().

INTEGER,parameter,public input_constants::do_bondparm_covalent = 0

Definition at line 320 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_generate_section(), and topology_types::init_topology().

INTEGER,parameter,public input_constants::do_bondparm_vdw = 1

Definition at line 320 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_generate_section().

INTEGER,parameter,public input_constants::do_cell_cp2k = 1

Definition at line 86 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_cell_section(), and cell_types::read_cell_from_external_file().

INTEGER,parameter,public input_constants::do_cell_xsc = 2

Definition at line 86 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_cell_section(), and cell_types::read_cell_from_external_file().

INTEGER,parameter,public input_constants::do_center_grid = 1

Definition at line 297 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_section(), and qmmm_init::setup_origin_mm_cell().

INTEGER,parameter,public input_constants::do_center_none = 0

Definition at line 297 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_section(), and qmmm_init::setup_origin_mm_cell().

INTEGER,parameter,public input_constants::do_ci_neb = 2

Definition at line 176 of file input_constants.f90.

Referenced by input_cp2k_motion::create_band_section(), neb_utils::get_neb_force(), and neb_utils::get_tangent().

INTEGER,parameter,public input_constants::do_clv_fix_point = 1

Definition at line 645 of file input_constants.f90.

Referenced by colvar_types::colvar_check_points(), input_cp2k_colvar::create_point_section(), colvar_types::eval_point_der(), colvar_types::eval_point_mass(), and colvar_types::eval_point_pos().

INTEGER,parameter,public input_constants::do_clv_geo_center = 0

Definition at line 645 of file input_constants.f90.

Referenced by input_cp2k_colvar::create_point_section().

INTEGER,parameter,public input_constants::do_clv_x = 1

Definition at line 645 of file input_constants.f90.

Referenced by input_cp2k_barostats::create_barostat_section(), input_cp2k_colvar::create_colvar_dist_section(), input_cp2k_colvar::create_colvar_xyz_d_section(), input_cp2k_colvar::create_colvar_xyz_od_section(), colvar_methods::dist_colvar(), integrator_utils::update_veps(), colvar_methods::xyz_diag_colvar(), and colvar_methods::xyz_outerdiag_colvar().

INTEGER,parameter,public input_constants::do_clv_xy = 4

Definition at line 645 of file input_constants.f90.

Referenced by input_cp2k_barostats::create_barostat_section(), input_cp2k_colvar::create_colvar_dist_section(), input_cp2k_colvar::create_colvar_xyz_d_section(), input_cp2k_colvar::create_colvar_xyz_od_section(), colvar_methods::dist_colvar(), integrator_utils::update_veps(), colvar_methods::xyz_diag_colvar(), and colvar_methods::xyz_outerdiag_colvar().

INTEGER,parameter,public input_constants::do_clv_xyz = 0

Definition at line 645 of file input_constants.f90.

Referenced by input_cp2k_barostats::create_barostat_section(), barostat_types::create_barostat_type(), input_cp2k_colvar::create_colvar_dist_section(), input_cp2k_colvar::create_colvar_xyz_d_section(), input_cp2k_colvar::create_colvar_xyz_od_section(), and integrator_utils::update_veps().

INTEGER,parameter,public input_constants::do_clv_xz = 5

Definition at line 645 of file input_constants.f90.

Referenced by input_cp2k_barostats::create_barostat_section(), input_cp2k_colvar::create_colvar_dist_section(), input_cp2k_colvar::create_colvar_xyz_d_section(), input_cp2k_colvar::create_colvar_xyz_od_section(), colvar_methods::dist_colvar(), integrator_utils::update_veps(), colvar_methods::xyz_diag_colvar(), and colvar_methods::xyz_outerdiag_colvar().

INTEGER,parameter,public input_constants::do_clv_y = 2

Definition at line 645 of file input_constants.f90.

Referenced by input_cp2k_barostats::create_barostat_section(), input_cp2k_colvar::create_colvar_dist_section(), input_cp2k_colvar::create_colvar_xyz_d_section(), input_cp2k_colvar::create_colvar_xyz_od_section(), colvar_methods::dist_colvar(), integrator_utils::update_veps(), colvar_methods::xyz_diag_colvar(), and colvar_methods::xyz_outerdiag_colvar().

INTEGER,parameter,public input_constants::do_clv_yz = 6

Definition at line 645 of file input_constants.f90.

Referenced by input_cp2k_barostats::create_barostat_section(), input_cp2k_colvar::create_colvar_dist_section(), input_cp2k_colvar::create_colvar_xyz_d_section(), input_cp2k_colvar::create_colvar_xyz_od_section(), colvar_methods::dist_colvar(), integrator_utils::update_veps(), colvar_methods::xyz_diag_colvar(), and colvar_methods::xyz_outerdiag_colvar().

INTEGER,parameter,public input_constants::do_clv_z = 3

Definition at line 645 of file input_constants.f90.

Referenced by input_cp2k_barostats::create_barostat_section(), input_cp2k_colvar::create_colvar_dist_section(), input_cp2k_colvar::create_colvar_xyz_d_section(), input_cp2k_colvar::create_colvar_xyz_od_section(), colvar_methods::dist_colvar(), integrator_utils::update_veps(), colvar_methods::xyz_diag_colvar(), and colvar_methods::xyz_outerdiag_colvar().

INTEGER,parameter,public input_constants::do_cn = 2

Definition at line 860 of file input_constants.f90.

Referenced by input_cp2k_dft::create_rtp_section().

INTEGER,parameter,public input_constants::do_conn_amb7 = 8

Definition at line 320 of file input_constants.f90.

Referenced by topology::connectivity_control(), input_cp2k_subsys::connectivity_framework(), and topology::read_topology_conn().

INTEGER,parameter,public input_constants::do_conn_g87 = 6

Definition at line 320 of file input_constants.f90.

Referenced by topology::connectivity_control(), input_cp2k_subsys::connectivity_framework(), topology::read_topology_conn(), and topology_connectivity_util::topology_connectivity_pack().

INTEGER,parameter,public input_constants::do_conn_g96 = 7

Definition at line 320 of file input_constants.f90.

Referenced by topology::connectivity_control(), input_cp2k_subsys::connectivity_framework(), and topology::read_topology_conn().

INTEGER,parameter,public input_constants::do_conn_generate = 3

Definition at line 320 of file input_constants.f90.

Referenced by topology::connectivity_control(), input_cp2k_subsys::connectivity_framework(), input_cp2k_subsys::create_topology_section(), and topology_input::read_topology_section().

INTEGER,parameter,public input_constants::do_conn_mol_set = 5

Definition at line 320 of file input_constants.f90.

Referenced by topology::connectivity_control(), input_cp2k_subsys::connectivity_framework(), and topology::read_topology_conn().

INTEGER,parameter,public input_constants::do_conn_off = 4

Definition at line 320 of file input_constants.f90.

Referenced by topology::connectivity_control(), input_cp2k_subsys::connectivity_framework(), and cp_subsys_methods::create_small_subsys().

INTEGER,parameter,public input_constants::do_conn_psf = 1

Definition at line 320 of file input_constants.f90.

Referenced by topology::connectivity_control(), input_cp2k_subsys::connectivity_framework(), input_cp2k_subsys::create_molset_section(), topology::read_topology_conn(), and topology_psf::read_topology_psf().

INTEGER,parameter,public input_constants::do_conn_psf_u = 2

Definition at line 320 of file input_constants.f90.

Referenced by topology::connectivity_control(), input_cp2k_subsys::connectivity_framework(), and topology::read_topology_conn().

INTEGER,parameter,public input_constants::do_conn_user = 9

Definition at line 320 of file input_constants.f90.

Referenced by topology::connectivity_control(), input_cp2k_subsys::connectivity_framework(), and topology_pdb::read_coordinate_pdb().

INTEGER,parameter,public input_constants::do_constr_atomic = 2

Definition at line 82 of file input_constants.f90.

Referenced by input_cp2k_constraints::create_fixed_atom_section(), input_cp2k_thermostats::create_region_section(), thermostat_utils::setup_thermostat_subsys(), and topology_constraint_util::topology_constraint_pack().

INTEGER,parameter,public input_constants::do_constr_molec = 3

Definition at line 82 of file input_constants.f90.

Referenced by input_cp2k_constraints::create_fixed_atom_section(), input_cp2k_thermostats::create_region_section(), thermostat_utils::setup_thermostat_subsys(), and topology_constraint_util::topology_constraint_pack().

INTEGER,parameter,public input_constants::do_constr_none = 1

Definition at line 82 of file input_constants.f90.

Referenced by input_cp2k_constraints::create_fixed_atom_section(), and input_cp2k_thermostats::create_region_section().

INTEGER,parameter,public input_constants::do_coord_cif = 5

Definition at line 320 of file input_constants.f90.

Referenced by topology::coordinate_control(), and input_cp2k_subsys::create_topology_section().

INTEGER,parameter,public input_constants::do_coord_cp2k = 7

Definition at line 320 of file input_constants.f90.

Referenced by topology::coordinate_control(), input_cp2k_subsys::create_topology_section(), and input_cp2k_restarts::update_subsys().

INTEGER,parameter,public input_constants::do_coord_crd = 4

Definition at line 320 of file input_constants.f90.

Referenced by topology::coordinate_control(), and input_cp2k_subsys::create_topology_section().

INTEGER,parameter,public input_constants::do_coord_g96 = 3

Definition at line 320 of file input_constants.f90.

Referenced by topology::coordinate_control(), and input_cp2k_subsys::create_topology_section().

INTEGER,parameter,public input_constants::do_coord_off = 0

Definition at line 320 of file input_constants.f90.

Referenced by topology::coordinate_control(), and input_cp2k_subsys::create_topology_section().

INTEGER,parameter,public input_constants::do_coord_pdb = 1

Definition at line 320 of file input_constants.f90.

Referenced by topology::coordinate_control(), and input_cp2k_subsys::create_topology_section().

INTEGER,parameter,public input_constants::do_coord_xtl = 6

Definition at line 320 of file input_constants.f90.

Referenced by topology::coordinate_control(), and input_cp2k_subsys::create_topology_section().

INTEGER,parameter,public input_constants::do_coord_xyz = 2

Definition at line 320 of file input_constants.f90.

Referenced by topology::coordinate_control(), and input_cp2k_subsys::create_topology_section().

INTEGER,parameter,public input_constants::do_cp2k = 4

Definition at line 27 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), input_cp2k::create_global_section(), and environment::read_global_section().

INTEGER,parameter,public input_constants::do_d_neb = 3

Definition at line 176 of file input_constants.f90.

Referenced by input_cp2k_motion::create_band_section(), neb_utils::get_neb_force(), and neb_utils::get_tangent().

INTEGER,parameter,public input_constants::do_ddapc_constraint = 774

Definition at line 701 of file input_constants.f90.

Referenced by input_cp2k_dft::create_becke_restraint_section(), input_cp2k_dft::create_ddapc_restraint_section(), input_cp2k_properties_dft::create_restraint_A(), cp_ddapc_forces::evaluate_restraint_functional(), qs_outer_scf::outer_loop_extrapolate(), qs_outer_scf::outer_loop_gradient(), qs_outer_scf::outer_loop_update_qs_env(), cp_control_utils::read_ddapc_section(), and cp_control_utils::write_qs_control().

INTEGER,parameter,public input_constants::do_ddapc_restraint = 773

Definition at line 701 of file input_constants.f90.

Referenced by input_cp2k_dft::create_becke_restraint_section(), input_cp2k_dft::create_ddapc_restraint_section(), input_cp2k_properties_dft::create_restraint_A(), and cp_control_utils::write_qs_control().

INTEGER,parameter,public input_constants::do_diag = 2

Definition at line 852 of file input_constants.f90.

Referenced by input_cp2k_dft::create_rtp_section(), rt_make_propagators::make_em_propagator(), rt_make_propagators::make_etrs_exp(), qs_energy::qs_energies_rtp(), and rt_propagation_types::rt_prop_create().

INTEGER,parameter,public input_constants::do_diag_syevd = 1

Definition at line 70 of file input_constants.f90.

Referenced by input_cp2k::create_eigensolver_section(), and library_tests::eigensolver_test().

INTEGER,parameter,public input_constants::do_diag_syevx = 2

Definition at line 70 of file input_constants.f90.

Referenced by input_cp2k::create_eigensolver_section().

INTEGER,parameter,public input_constants::do_dkh0_atom = 110

Definition at line 163 of file input_constants.f90.

Referenced by atom_output::atom_print_method(), atom_operators::atom_relint_setup(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_method_section().

INTEGER,parameter,public input_constants::do_dkh1_atom = 111

Definition at line 163 of file input_constants.f90.

Referenced by atom_output::atom_print_method(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_method_section().

INTEGER,parameter,public input_constants::do_dkh2_atom = 112

Definition at line 163 of file input_constants.f90.

Referenced by atom_output::atom_print_method(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_method_section().

INTEGER,parameter,public input_constants::do_dkh3_atom = 113

Definition at line 163 of file input_constants.f90.

Referenced by atom_output::atom_print_method(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_method_section().

INTEGER,parameter,public input_constants::do_dkh4_atom = 114

Definition at line 163 of file input_constants.f90.

Referenced by atom_output::atom_print_method(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_method_section().

INTEGER,parameter,public input_constants::do_dkh5_atom = 115

Definition at line 163 of file input_constants.f90.

Referenced by atom_output::atom_print_method(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_method_section().

INTEGER,parameter,public input_constants::do_eb = 5

Definition at line 176 of file input_constants.f90.

Referenced by input_cp2k_motion::create_band_section(), neb_utils::get_neb_force(), and neb_utils::get_tangent().

INTEGER,parameter,public input_constants::do_eip = 5

Definition at line 43 of file input_constants.f90.

Referenced by f77_interface::create_force_env(), input_cp2k_force_eval::create_force_eval_section(), and environment::read_global_section().

INTEGER,parameter,public input_constants::do_em = 3

Definition at line 860 of file input_constants.f90.

Referenced by input_cp2k_dft::create_rtp_section().

INTEGER,parameter,public input_constants::do_ep = 6

Definition at line 43 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), input_cp2k_force_eval::create_force_eval_section(), and ep_methods::ep_env_init_low().

INTEGER,parameter,public input_constants::do_et_becke = 2

Definition at line 39 of file input_constants.f90.

Referenced by input_cp2k_properties_dft::create_et_coupling_section(), and qs_environment::qs_init_subsys().

INTEGER,parameter,public input_constants::do_et_ddapc = 1

Definition at line 39 of file input_constants.f90.

Referenced by input_cp2k_properties_dft::create_et_coupling_section(), and qs_environment::qs_init_subsys().

INTEGER,parameter,public input_constants::do_etrs = 1

Definition at line 860 of file input_constants.f90.

Referenced by input_cp2k_dft::create_rtp_section().

INTEGER,parameter,public input_constants::do_ewald_ewald = 2

Definition at line 77 of file input_constants.f90.

Referenced by qs_dftb_coulomb::build_dftb_coulomb(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), input_cp2k_poisson::create_ewald_section(), dg_rho0_types::dg_rho0_init(), fist_pol_scf::eval_pol_ewald(), ewald_pw_methods::ewald_pw_grid_change(), ewald_pw_types::ewald_pw_init(), fist_force::fist_force_control(), ewald_environment_types::read_ewald_section(), and scptb_ks_matrix::tb_coulomb().

INTEGER,parameter,public input_constants::do_ewald_none = 1

Definition at line 77 of file input_constants.f90.

Referenced by input_cp2k_poisson::create_ewald_section(), ewalds::ewald_self(), ewalds::ewald_self_atom(), pair_potential_coulomb::potential_coulomb(), and pw_poisson_types::pw_green_create().

INTEGER,parameter,public input_constants::do_ewald_pme = 3

Definition at line 77 of file input_constants.f90.

Referenced by input_cp2k_poisson::create_ewald_section().

INTEGER,parameter,public input_constants::do_ewald_spme = 4

Definition at line 77 of file input_constants.f90.

Referenced by input_cp2k_poisson::create_ewald_section(), pw_poisson_types::pw_green_create(), and pw_poisson_methods::pw_poisson_check().

INTEGER,parameter,public input_constants::do_farming = 2

Definition at line 27 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), input_cp2k::create_global_section(), and environment::read_global_section().

INTEGER,parameter,public input_constants::do_fe_ac = 2

Definition at line 276 of file input_constants.f90.

Referenced by input_cp2k_free_energy::create_fe_section(), free_energy_types::fe_env_create(), and free_energy_methods::free_energy_evaluate().

INTEGER,parameter,public input_constants::do_fe_meta = 0

Definition at line 276 of file input_constants.f90.

Referenced by input_cp2k_free_energy::create_fe_section(), and metadynamics_utils::metadyn_read().

INTEGER,parameter,public input_constants::do_fe_ui = 1

Definition at line 276 of file input_constants.f90.

Referenced by input_cp2k_free_energy::create_fe_section().

INTEGER,parameter,public input_constants::do_ff_amber = 9

Definition at line 349 of file input_constants.f90.

Referenced by input_cp2k_mm::create_BEND_section(), input_cp2k_mm::create_BOND_section(), input_cp2k_mm::create_forcefield_section(), input_cp2k_mm::create_TORSION_section(), mol_force::force_bends(), mol_force::force_bonds(), force_fields::force_field_control(), force_fields_all::force_field_pack_bend(), force_fields_all::force_field_pack_bond(), force_fields_all::force_field_pack_tors(), mol_force::force_torsions(), force_fields::print_pot_parameter_file(), and force_fields_input::read_force_field_section1().

INTEGER,parameter,public input_constants::do_ff_charmm = 3

Definition at line 349 of file input_constants.f90.

Referenced by input_cp2k_mm::create_BEND_section(), input_cp2k_mm::create_BOND_section(), input_cp2k_mm::create_forcefield_section(), input_cp2k_mm::create_IMPROPER_section(), input_cp2k_mm::create_TORSION_section(), mol_force::force_bends(), mol_force::force_bonds(), mol_force::force_imp_torsions(), and mol_force::force_torsions().

INTEGER,parameter,public input_constants::do_ff_cubic = 7

Definition at line 349 of file input_constants.f90.

Referenced by input_cp2k_mm::create_BEND_section(), input_cp2k_mm::create_BOND_section(), mol_force::force_bends(), and mol_force::force_bonds().

INTEGER,parameter,public input_constants::do_ff_fues = 13

Definition at line 349 of file input_constants.f90.

Referenced by input_cp2k_mm::create_BOND_section(), and mol_force::force_bonds().

INTEGER,parameter,public input_constants::do_ff_g87 = 5

Definition at line 349 of file input_constants.f90.

Referenced by input_cp2k_mm::create_BEND_section(), input_cp2k_mm::create_BOND_section(), input_cp2k_mm::create_forcefield_section(), input_cp2k_mm::create_IMPROPER_section(), input_cp2k_mm::create_TORSION_section(), mol_force::force_bends(), mol_force::force_bonds(), mol_force::force_imp_torsions(), and mol_force::force_torsions().

INTEGER,parameter,public input_constants::do_ff_g96 = 2

Definition at line 349 of file input_constants.f90.

Referenced by input_cp2k_mm::create_BEND_section(), input_cp2k_mm::create_BOND_section(), input_cp2k_mm::create_forcefield_section(), input_cp2k_mm::create_IMPROPER_section(), input_cp2k_mm::create_TORSION_section(), mol_force::force_bends(), mol_force::force_bonds(), mol_force::force_imp_torsions(), mol_force::force_torsions(), and force_fields_ext::read_force_field_gromos().

INTEGER,parameter,public input_constants::do_ff_harmonic = 4

Definition at line 349 of file input_constants.f90.

Referenced by input_cp2k_mm::create_BEND_section(), input_cp2k_mm::create_BOND_section(), input_cp2k_mm::create_IMPROPER_section(), input_cp2k_mm::create_OPBEND_section(), mol_force::force_bends(), mol_force::force_bonds(), mol_force::force_imp_torsions(), and mol_force::force_opbends().

INTEGER,parameter,public input_constants::do_ff_mixed_bend_stretch = 8

Definition at line 349 of file input_constants.f90.

Referenced by input_cp2k_mm::create_BEND_section(), and mol_force::force_bends().

INTEGER,parameter,public input_constants::do_ff_mm2 = 10

Definition at line 349 of file input_constants.f90.

Referenced by input_cp2k_mm::create_OPBEND_section(), and mol_force::force_opbends().

INTEGER,parameter,public input_constants::do_ff_mm3 = 11

Definition at line 349 of file input_constants.f90.

Referenced by input_cp2k_mm::create_BEND_section(), input_cp2k_mm::create_OPBEND_section(), mol_force::force_bends(), and mol_force::force_opbends().

INTEGER,parameter,public input_constants::do_ff_mm4 = 12

Definition at line 349 of file input_constants.f90.

Referenced by input_cp2k_mm::create_OPBEND_section(), and mol_force::force_opbends().

INTEGER,parameter,public input_constants::do_ff_morse = 6

Definition at line 349 of file input_constants.f90.

Referenced by input_cp2k_mm::create_BOND_section(), and mol_force::force_bonds().

INTEGER,parameter,public input_constants::do_ff_quartic = 1

Definition at line 349 of file input_constants.f90.

Referenced by input_cp2k_mm::create_BOND_section(), and mol_force::force_bonds().

INTEGER,parameter,public input_constants::do_ff_undef = 0

Definition at line 349 of file input_constants.f90.

Referenced by force_field_types::allocate_bend_kind_set(), force_field_types::allocate_bond_kind_set(), force_field_types::allocate_impr_kind_set(), force_field_types::allocate_opbend_kind_set(), force_field_types::allocate_torsion_kind_set(), force_field_types::allocate_ub_kind_set(), force_fields_util::clean_intra_force_kind(), and input_cp2k_mm::create_forcefield_section().

INTEGER,parameter,public input_constants::do_fft_cu = 8

Definition at line 840 of file input_constants.f90.

Referenced by input_cp2k::create_global_section(), and environment::read_global_section().

INTEGER,parameter,public input_constants::do_fft_fftw3 = 3

Definition at line 840 of file input_constants.f90.

Referenced by input_cp2k::create_global_section(), and environment::read_global_section().

INTEGER,parameter,public input_constants::do_fft_sg = 1

Definition at line 840 of file input_constants.f90.

Referenced by input_cp2k::create_global_section(), and environment::read_global_section().

INTEGER,parameter,public input_constants::do_first_rotation_step = 0

Definition at line 461 of file input_constants.f90.

Referenced by dimer_methods::cp_eval_at_ts(), and dimer_types::dimer_env_create().

INTEGER,parameter,public input_constants::do_fist = 2

Definition at line 43 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), input_cp2k_force_eval::create_force_eval_section(), atomic_kind_types::init_atomic_kind(), mc_control::mc_create_force_env(), qmmm_main::qmmm_create_force_env_low(), environment::read_global_section(), mc_types::read_mc_section(), and topology_coordinate_util::topology_coordinate_pack().

INTEGER,parameter,public input_constants::do_fist_pol_cg = 3

Definition at line 873 of file input_constants.f90.

Referenced by input_cp2k_poisson::create_ewald_section().

INTEGER,parameter,public input_constants::do_fist_pol_none = 1

Definition at line 873 of file input_constants.f90.

Referenced by input_cp2k_poisson::create_ewald_section().

INTEGER,parameter,public input_constants::do_fist_pol_sc = 2

Definition at line 873 of file input_constants.f90.

Referenced by input_cp2k_poisson::create_ewald_section().

INTEGER,parameter,public input_constants::do_fm_mom_conserv_buffer = 2

Definition at line 316 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_force_mixing_section(), and force_env_methods::qmmm_energy_and_forces().

INTEGER,parameter,public input_constants::do_fm_mom_conserv_core = 0

Definition at line 316 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_force_mixing_section(), and force_env_methods::qmmm_energy_and_forces().

INTEGER,parameter,public input_constants::do_fm_mom_conserv_equal_a = 2

Definition at line 312 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_force_mixing_section(), and force_env_methods::qmmm_energy_and_forces().

INTEGER,parameter,public input_constants::do_fm_mom_conserv_equal_f = 1

Definition at line 312 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_force_mixing_section(), and force_env_methods::qmmm_energy_and_forces().

INTEGER,parameter,public input_constants::do_fm_mom_conserv_none = 0

Definition at line 312 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_force_mixing_section(), and force_env_methods::qmmm_energy_and_forces().

INTEGER,parameter,public input_constants::do_fm_mom_conserv_qm = 1

Definition at line 316 of file input_constants.f90.

INTEGER,parameter,public input_constants::do_full_density = 0

Definition at line 36 of file input_constants.f90.

Referenced by cp_control_types::becke_control_create(), input_cp2k_dft::create_becke_restraint_section(), input_cp2k_dft::create_ddapc_restraint_section(), input_cp2k_properties_dft::create_properties_section(), input_cp2k_properties_dft::create_restraint_A(), cp_control_types::ddapc_control_create(), and cp_ddapc_util::get_ddapc().

INTEGER,parameter,public input_constants::do_gapw_gcs = 1

Definition at line 206 of file input_constants.f90.

Referenced by input_cp2k_atom::atom_basis_section(), input_cp2k_dft::create_qs_section(), and qs_grid_atom::radial_grid().

INTEGER,parameter,public input_constants::do_gapw_gct = 2

Definition at line 206 of file input_constants.f90.

Referenced by input_cp2k_atom::atom_basis_section(), and input_cp2k_dft::create_qs_section().

INTEGER,parameter,public input_constants::do_gapw_log = 3

Definition at line 206 of file input_constants.f90.

Referenced by input_cp2k_atom::atom_basis_section(), and input_cp2k_dft::create_qs_section().

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

Definition at line 764 of file input_constants.f90.

Referenced by hfx_types::hfx_create_neighbor_cells().

INTEGER,parameter,public input_constants::do_hfx_potential_coulomb = 1

Definition at line 752 of file input_constants.f90.

Referenced by hfx_pair_list_methods::build_pgf_product_list(), hfx_libint_interface::build_quartet_data_screen(), admm_methods::create_admm_xc_section(), input_cp2k_hfx::create_hf_potential_section(), input_cp2k_mp2::create_mp2_potential(), hfx_types::hfx_print_info(), and xc_adiabatic_methods::rescale_MCY3_pade().

INTEGER,parameter,public input_constants::do_hfx_potential_gaussian = 5

Definition at line 752 of file input_constants.f90.

Referenced by hfx_pair_list_methods::build_pgf_product_list(), hfx_libint_interface::build_quartet_data_screen(), input_cp2k_hfx::create_hf_potential_section(), and hfx_types::hfx_print_info().

INTEGER,parameter,public input_constants::do_hfx_potential_id = 7

Definition at line 752 of file input_constants.f90.

Referenced by hfx_pair_list_methods::build_pgf_product_list(), hfx_libint_interface::build_quartet_data_screen(), input_cp2k_hfx::create_hf_potential_section(), and hfx_types::hfx_print_info().

INTEGER,parameter,public input_constants::do_hfx_potential_long = 3

Definition at line 752 of file input_constants.f90.

Referenced by hfx_pair_list_methods::build_pgf_product_list(), hfx_libint_interface::build_quartet_data_screen(), input_cp2k_hfx::create_hf_potential_section(), and hfx_types::hfx_print_info().

INTEGER,parameter,public input_constants::do_hfx_potential_mix_cl = 4

Definition at line 752 of file input_constants.f90.

Referenced by hfx_pair_list_methods::build_pgf_product_list(), hfx_libint_interface::build_quartet_data_screen(), input_cp2k_hfx::create_hf_potential_section(), and hfx_types::hfx_print_info().

INTEGER,parameter,public input_constants::do_hfx_potential_mix_cl_trunc = 9

Definition at line 752 of file input_constants.f90.

Referenced by hfx_pair_list_methods::build_pgf_product_list(), hfx_libint_interface::build_quartet_data_screen(), input_cp2k_hfx::create_hf_potential_section(), hfx_derivatives::derivatives_four_center(), hfx_types::hfx_create(), hfx_types::hfx_create_neighbor_cells(), hfx_types::hfx_print_info(), hfx_types::hfx_release(), and hfx_energy_potential::integrate_four_center().

INTEGER,parameter,public input_constants::do_hfx_potential_mix_lg = 6

Definition at line 752 of file input_constants.f90.

Referenced by hfx_pair_list_methods::build_pgf_product_list(), hfx_libint_interface::build_quartet_data_screen(), input_cp2k_hfx::create_hf_potential_section(), and hfx_types::hfx_print_info().

INTEGER,parameter,public input_constants::do_hfx_potential_short = 2

Definition at line 752 of file input_constants.f90.

Referenced by hfx_pair_list_methods::build_pgf_product_list(), hfx_libint_interface::build_quartet_data_screen(), admm_methods::create_admm_xc_section(), input_cp2k_hfx::create_hf_potential_section(), hfx_types::hfx_create(), hfx_types::hfx_create_neighbor_cells(), and hfx_types::hfx_print_info().

INTEGER,parameter,public input_constants::do_hfx_potential_truncated = 8

Definition at line 752 of file input_constants.f90.

Referenced by hfx_pair_list_methods::build_pgf_product_list(), hfx_libint_interface::build_quartet_data_screen(), admm_methods::create_admm_xc_section(), input_cp2k_hfx::create_hf_potential_section(), hfx_types::hfx_create(), hfx_types::hfx_create_neighbor_cells(), hfx_types::hfx_print_info(), and hfx_types::hfx_release().

INTEGER,parameter,public input_constants::do_it_neb = 1

Definition at line 176 of file input_constants.f90.

Referenced by input_cp2k_motion::create_band_section(), neb_utils::get_neb_force(), and neb_utils::get_tangent().

INTEGER,parameter,public input_constants::do_loc_both = 2

Definition at line 398 of file input_constants.f90.

Referenced by input_cp2k_dft::create_localize_section(), and qs_scf_post_gpw::scf_post_calculation_gpw().

INTEGER,parameter,public input_constants::do_loc_crazy = 2

Definition at line 380 of file input_constants.f90.

Referenced by input_cp2k_dft::create_localize_section(), qs_loc_methods::optimize_loc_berry(), qs_loc_methods::optimize_loc_pipek(), and qs_loc_utils::read_loc_section().

INTEGER,parameter,public input_constants::do_loc_direct = 3

Definition at line 380 of file input_constants.f90.

Referenced by input_cp2k_dft::create_localize_section(), qs_loc_methods::optimize_loc_berry(), qs_loc_methods::optimize_loc_pipek(), and qs_loc_utils::read_loc_section().

INTEGER,parameter,public input_constants::do_loc_homo = 0

Definition at line 398 of file input_constants.f90.

Referenced by input_cp2k_dft::create_localize_section().

INTEGER,parameter,public input_constants::do_loc_jacobi = 1

Definition at line 380 of file input_constants.f90.

Referenced by input_cp2k_dft::create_localize_section(), qs_loc_methods::optimize_loc_berry(), qs_loc_methods::optimize_loc_pipek(), and qs_loc_utils::read_loc_section().

INTEGER,parameter,public input_constants::do_loc_l1_norm_sd = 4

Definition at line 380 of file input_constants.f90.

Referenced by input_cp2k_dft::create_localize_section(), qs_loc_methods::optimize_loc_berry(), qs_loc_methods::optimize_loc_pipek(), and qs_loc_utils::read_loc_section().

INTEGER,parameter,public input_constants::do_loc_lumo = 1

Definition at line 398 of file input_constants.f90.

Referenced by input_cp2k_dft::create_localize_section().

INTEGER,parameter,public input_constants::do_loc_max = 1

Definition at line 386 of file input_constants.f90.

Referenced by input_cp2k_dft::create_localize_section().

INTEGER,parameter,public input_constants::do_loc_min = 0

Definition at line 386 of file input_constants.f90.

Referenced by input_cp2k_dft::create_localize_section().

INTEGER,parameter,public input_constants::do_loc_none = 0

Definition at line 380 of file input_constants.f90.

Referenced by input_cp2k_dft::create_localize_section(), qs_linres_methods::linres_localize(), qs_loc_methods::optimize_loc_berry(), qs_loc_methods::optimize_loc_pipek(), qs_loc_utils::qs_loc_env_init(), qs_loc_utils::read_loc_section(), and xas_methods::xas_env_init().

INTEGER,parameter,public input_constants::do_mat_random = 1

Definition at line 73 of file input_constants.f90.

Referenced by input_cp2k::create_eigensolver_section().

INTEGER,parameter,public input_constants::do_mat_read = 2

Definition at line 73 of file input_constants.f90.

Referenced by input_cp2k::create_eigensolver_section().

INTEGER,parameter,public input_constants::do_mc_gemc_npt = 2

Definition at line 370 of file input_constants.f90.

Referenced by input_cp2k_motion::create_mc_section().

INTEGER,parameter,public input_constants::do_mc_gemc_nvt = 1

Definition at line 370 of file input_constants.f90.

Referenced by input_cp2k_motion::create_mc_section().

INTEGER,parameter,public input_constants::do_mc_traditional = 0

Definition at line 370 of file input_constants.f90.

Referenced by input_cp2k_motion::create_mc_section().

INTEGER,parameter,public input_constants::do_mc_virial = 3

Definition at line 370 of file input_constants.f90.

Referenced by input_cp2k_motion::create_mc_section().

INTEGER,parameter,public input_constants::do_method_am1 = 8

Definition at line 225 of file input_constants.f90.

Referenced by semi_empirical_parameters::am1_default_parameter(), scp_delta_fock_matrix::build_delta_fock_matrix(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), se_core_matrix::build_se_core_matrix(), se_fock_matrix_mpi::build_se_fock_matrix(), se_fock_matrix_ga::build_se_fock_matrix(), qmmm_se_energy::build_se_qmmm_matrix(), semi_empirical_int_ana::corecore_ana(), semi_empirical_int_num::corecore_num(), input_cp2k_dft::create_qs_section(), qmmm_se_forces::deriv_se_qmmm_matrix(), semi_empirical_utils::get_se_type(), qs_environment::qs_init(), qs_environment::qs_init_subsys(), atomic_kind_types::read_atomic_kind(), atomic_kind_types::read_atomic_kind_set(), cp_control_utils::read_dft_control(), cp_control_utils::read_qs_section(), se_core_core::se_core_core_interaction(), semi_empirical_utils::se_param_set_default(), and semi_empirical_types::write_se_param().

INTEGER,parameter,public input_constants::do_method_dftb = 14

Definition at line 225 of file input_constants.f90.

Referenced by input_cp2k_dft::create_qs_section(), qs_environment::qs_init_subsys(), atomic_kind_types::read_atomic_kind(), atomic_kind_types::read_atomic_kind_set(), cp_control_utils::read_dft_control(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_method_gapw = 1

Definition at line 225 of file input_constants.f90.

Referenced by xc_pot_saop::add_saop_pot(), input_cp2k_dft::create_qs_section(), qs_kpp1_env_methods::kpp1_calc_k_p_p1(), qs_environment::qs_init_subsys(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_method_gapw_xc = 2

Definition at line 225 of file input_constants.f90.

Referenced by input_cp2k_dft::create_qs_section(), qs_environment::qs_init_subsys(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_method_gpw = 3

Definition at line 225 of file input_constants.f90.

Referenced by input_cp2k_dft::create_qs_section(), qs_environment::qs_init_subsys(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_method_lripaw = 4

Definition at line 225 of file input_constants.f90.

Referenced by qs_neighbor_lists::build_qs_neighbor_lists(), input_cp2k_dft::create_qs_section(), qs_environment::qs_init(), qs_environment::qs_init_subsys(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_method_mndo = 7

Definition at line 225 of file input_constants.f90.

Referenced by scp_delta_fock_matrix::build_delta_fock_matrix(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), se_core_matrix::build_se_core_matrix(), qmmm_se_energy::build_se_qmmm_matrix(), input_cp2k_dft::create_qs_section(), qmmm_se_forces::deriv_se_qmmm_matrix(), qs_environment::qs_init(), qs_environment::qs_init_subsys(), atomic_kind_types::read_atomic_kind(), atomic_kind_types::read_atomic_kind_set(), cp_control_utils::read_dft_control(), cp_control_utils::read_qs_section(), semi_empirical_utils::se_param_set_default(), and semi_empirical_types::write_se_param().

INTEGER,parameter,public input_constants::do_method_mndod = 11

Definition at line 225 of file input_constants.f90.

Referenced by scp_delta_fock_matrix::build_delta_fock_matrix(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), se_core_matrix::build_se_core_matrix(), qmmm_se_energy::build_se_qmmm_matrix(), input_cp2k_dft::create_qs_section(), qmmm_se_forces::deriv_se_qmmm_matrix(), qs_environment::qs_init(), qs_environment::qs_init_subsys(), atomic_kind_types::read_atomic_kind(), atomic_kind_types::read_atomic_kind_set(), cp_control_utils::read_dft_control(), cp_control_utils::read_qs_section(), semi_empirical_utils::se_param_set_default(), and semi_empirical_types::write_se_param().

INTEGER,parameter,public input_constants::do_method_ofgpw = 17

Definition at line 225 of file input_constants.f90.

Referenced by input_cp2k_dft::create_qs_section(), qs_environment::qs_init_subsys(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_method_pchg = 15

Definition at line 225 of file input_constants.f90.

Referenced by qmmm_se_energy::build_se_qmmm_matrix(), semi_empirical_int_utils::d_ijkl_d(), semi_empirical_int_utils::d_ijkl_sp(), qmmm_se_forces::deriv_se_qmmm_matrix(), semi_empirical_int_utils::ijkl_d(), semi_empirical_int_utils::ijkl_d_low(), semi_empirical_int3_utils::ijkl_low_3(), semi_empirical_int_utils::ijkl_sp(), semi_empirical_int_utils::ijkl_sp_low(), and semi_empirical_utils::se_param_set_default().

INTEGER,parameter,public input_constants::do_method_pdg = 12

Definition at line 225 of file input_constants.f90.

Referenced by scp_delta_fock_matrix::build_delta_fock_matrix(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), se_core_matrix::build_se_core_matrix(), qmmm_se_energy::build_se_qmmm_matrix(), input_cp2k_dft::create_qs_section(), qmmm_se_forces::deriv_se_qmmm_matrix(), qs_environment::qs_init(), qs_environment::qs_init_subsys(), atomic_kind_types::read_atomic_kind(), atomic_kind_types::read_atomic_kind_set(), cp_control_utils::read_dft_control(), cp_control_utils::read_qs_section(), semi_empirical_utils::se_param_set_default(), and semi_empirical_types::write_se_param().

INTEGER,parameter,public input_constants::do_method_pm3 = 9

Definition at line 225 of file input_constants.f90.

Referenced by scp_delta_fock_matrix::build_delta_fock_matrix(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), se_core_matrix::build_se_core_matrix(), qmmm_se_energy::build_se_qmmm_matrix(), input_cp2k_dft::create_qs_section(), qmmm_se_forces::deriv_se_qmmm_matrix(), qs_environment::qs_init(), qs_environment::qs_init_subsys(), atomic_kind_types::read_atomic_kind(), atomic_kind_types::read_atomic_kind_set(), cp_control_utils::read_dft_control(), cp_control_utils::read_qs_section(), semi_empirical_utils::se_param_set_default(), and semi_empirical_types::write_se_param().

INTEGER,parameter,public input_constants::do_method_pm6 = 10

Definition at line 225 of file input_constants.f90.

Referenced by scp_delta_fock_matrix::build_delta_fock_matrix(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), se_core_matrix::build_se_core_matrix(), qmmm_se_energy::build_se_qmmm_matrix(), input_cp2k_dft::create_qs_section(), qmmm_se_forces::deriv_se_qmmm_matrix(), qs_environment::qs_init(), qs_environment::qs_init_subsys(), atomic_kind_types::read_atomic_kind(), atomic_kind_types::read_atomic_kind_set(), cp_control_utils::read_dft_control(), cp_control_utils::read_qs_section(), semi_empirical_utils::se_param_set_default(), and semi_empirical_types::write_se_param().

INTEGER,parameter,public input_constants::do_method_pnnl = 16

Definition at line 225 of file input_constants.f90.

Referenced by scp_delta_fock_matrix::build_delta_fock_matrix(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), se_core_matrix::build_se_core_matrix(), qmmm_se_energy::build_se_qmmm_matrix(), input_cp2k_dft::create_qs_section(), qmmm_se_forces::deriv_se_qmmm_matrix(), qs_environment::qs_init(), qs_environment::qs_init_subsys(), atomic_kind_types::read_atomic_kind(), atomic_kind_types::read_atomic_kind_set(), cp_control_utils::read_dft_control(), cp_control_utils::read_qs_section(), scp_environment::scp_nddo_init(), semi_empirical_utils::se_param_set_default(), semi_empirical_mpole_methods::semi_empirical_mpole_p_setup(), and semi_empirical_types::write_se_param().

INTEGER,parameter,public input_constants::do_method_rm1 = 13

Definition at line 225 of file input_constants.f90.

Referenced by scp_delta_fock_matrix::build_delta_fock_matrix(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), se_core_matrix::build_se_core_matrix(), qmmm_se_energy::build_se_qmmm_matrix(), input_cp2k_dft::create_qs_section(), qmmm_se_forces::deriv_se_qmmm_matrix(), semi_empirical_utils::get_se_type(), qs_environment::qs_init(), qs_environment::qs_init_subsys(), atomic_kind_types::read_atomic_kind(), atomic_kind_types::read_atomic_kind_set(), cp_control_utils::read_dft_control(), cp_control_utils::read_qs_section(), semi_empirical_utils::se_param_set_default(), and semi_empirical_types::write_se_param().

INTEGER,parameter,public input_constants::do_method_scptb = 18

Definition at line 225 of file input_constants.f90.

Referenced by input_cp2k_dft::create_qs_section(), qs_environment::qs_init_subsys(), atomic_kind_types::read_atomic_kind(), atomic_kind_types::read_atomic_kind_set(), cp_control_utils::read_dft_control(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_method_undef = 0

Definition at line 225 of file input_constants.f90.

Referenced by semi_empirical_expns3_methods::setup_c3_coeff().

INTEGER,parameter,public input_constants::do_mixed = 7

Definition at line 43 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), and input_cp2k_force_eval::create_force_eval_section().

INTEGER,parameter,public input_constants::do_mp2_potential_TShPSC = 1009

Definition at line 752 of file input_constants.f90.

Referenced by hfx_pair_list_methods::build_pgf_product_list(), input_cp2k_mp2::create_mp2_potential(), and mp2_direct_method::mp2_canonical_direct_single_batch().

INTEGER,parameter,public input_constants::do_multipole_charge = 0

Definition at line 375 of file input_constants.f90.

Referenced by se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), input_cp2k_poisson::create_ewald_section(), multipole_types::create_multipole_type(), and semi_empirical_types::setup_se_int_control_type().

INTEGER,parameter,public input_constants::do_multipole_dipole = 1

Definition at line 375 of file input_constants.f90.

Referenced by se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), input_cp2k_poisson::create_ewald_section(), and semi_empirical_types::setup_se_int_control_type().

INTEGER,parameter,public input_constants::do_multipole_none = -1

Definition at line 375 of file input_constants.f90.

Referenced by se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), se_fock_matrix_exchange::build_fock_matrix_exchange(), qmmm_se_energy::build_se_qmmm_matrix(), semi_empirical_int_gks::corecore_gks(), input_cp2k_poisson::create_ewald_section(), qmmm_se_forces::deriv_se_qmmm_matrix(), qs_environment::qs_init_subsys(), and semi_empirical_types::setup_se_int_control_type().

INTEGER,parameter,public input_constants::do_multipole_quadrupole = 2

Definition at line 375 of file input_constants.f90.

Referenced by se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), input_cp2k_poisson::create_ewald_section(), and semi_empirical_types::setup_se_int_control_type().

INTEGER,parameter,public input_constants::do_no_et = 0

Definition at line 39 of file input_constants.f90.

Referenced by input_cp2k_properties_dft::create_et_coupling_section().

INTEGER,parameter,public input_constants::do_nonrel_atom = 100

Definition at line 163 of file input_constants.f90.

Referenced by atom_output::atom_print_method(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_method_section().

INTEGER,parameter,public input_constants::do_numeric = 3

Definition at line 147 of file input_constants.f90.

Referenced by atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_section().

INTEGER,parameter,public input_constants::do_opt_all = 0

Definition at line 910 of file input_constants.f90.

Referenced by input_optimize_basis::create_fit_kinds_section(), and optimize_basis_utils::fill_basis_template().

INTEGER,parameter,public input_constants::do_opt_basis = 6

Definition at line 27 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), and input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::do_opt_coeff = 2

Definition at line 910 of file input_constants.f90.

INTEGER,parameter,public input_constants::do_opt_exps = 3

Definition at line 910 of file input_constants.f90.

INTEGER,parameter,public input_constants::do_opt_none = 1

Definition at line 910 of file input_constants.f90.

INTEGER,parameter,public input_constants::do_optimize_input = 5

Definition at line 27 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), and input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::do_pade = 3

Definition at line 852 of file input_constants.f90.

Referenced by input_cp2k_dft::create_rtp_section().

INTEGER,parameter,public input_constants::do_par_atom = 0

Definition at line 259 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_section(), qmmm_gpw_energy::qmmm_elec_with_gaussian(), qmmm_gpw_energy::qmmm_elec_with_gaussian_LG(), qmmm_gpw_energy::qmmm_elec_with_gaussian_low(), qmmm_gpw_energy::qmmm_elec_with_gaussian_LR(), qmmm_gpw_forces::qmmm_force_with_gaussian_low(), qmmm_gpw_forces::qmmm_forces_with_gaussian(), qmmm_gpw_forces::qmmm_forces_with_gaussian_LG(), qmmm_gpw_forces::qmmm_forces_with_gaussian_LR(), and qmmm_pw_grid::qmmm_pw_grid_init().

INTEGER,parameter,public input_constants::do_par_grid = 1

Definition at line 259 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_section().

INTEGER,parameter,public input_constants::do_ppl_analytic = 0

Definition at line 243 of file input_constants.f90.

Referenced by qs_core_hamiltonian::build_core_hamiltonian_matrix(), input_cp2k_dft::create_qs_section(), and qs_environment_methods::qs_env_update_s_mstruct().

INTEGER,parameter,public input_constants::do_ppl_grid = 1

Definition at line 243 of file input_constants.f90.

Referenced by input_cp2k_dft::create_qs_section(), qs_ks_methods::qs_ks_build_kohn_sham_matrix(), and qs_ks_methods::sum_up_and_integrate().

INTEGER,parameter,public input_constants::do_pw_grid_blocked_false = 0

Definition at line 818 of file input_constants.f90.

Referenced by input_cp2k::create_pw_transfer_section(), input_cp2k_dft::create_qs_section(), pw_env_methods::pw_env_rebuild(), and pw_env_methods::setup_super_ref_grid().

INTEGER,parameter,public input_constants::do_pw_grid_blocked_free = 2

Definition at line 818 of file input_constants.f90.

Referenced by input_cp2k::create_pw_transfer_section(), and input_cp2k_dft::create_qs_section().

INTEGER,parameter,public input_constants::do_pw_grid_blocked_true = 1

Definition at line 818 of file input_constants.f90.

Referenced by input_cp2k::create_pw_transfer_section(), and input_cp2k_dft::create_qs_section().

INTEGER,parameter,public input_constants::do_pwgrid_ns_fullspace = 2

Definition at line 210 of file input_constants.f90.

Referenced by input_cp2k::create_pw_transfer_section(), input_cp2k_dft::create_qs_section(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_pwgrid_ns_halfspace = 3

Definition at line 210 of file input_constants.f90.

Referenced by input_cp2k::create_pw_transfer_section(), input_cp2k_dft::create_qs_section(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_pwgrid_spherical = 1

Definition at line 210 of file input_constants.f90.

Referenced by input_cp2k::create_pw_transfer_section(), input_cp2k_dft::create_qs_section(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_qmmm = 4

Definition at line 43 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), and input_cp2k_force_eval::create_force_eval_section().

INTEGER,parameter,public input_constants::do_qmmm_coulomb = 1

Definition at line 297 of file input_constants.f90.

Referenced by qmmm_se_energy::build_se_qmmm_matrix(), input_cp2k_qmmm::create_qmmm_section(), qmmm_per_elpot::qmmm_per_potential_init(), and qmmm_elpot::qmmm_potential_init().

INTEGER,parameter,public input_constants::do_qmmm_gauss = 2

Definition at line 297 of file input_constants.f90.

Referenced by qmmm_se_energy::build_se_qmmm_matrix(), input_cp2k_qmmm::create_qmmm_section(), qmmm_gaussian_init::qmmm_gaussian_initialize(), qmmm_init::qmmm_init_gaussian_type(), and qs_ks_qmmm_methods::qs_ks_qmmm_create().

INTEGER,parameter,public input_constants::do_qmmm_image_calcmatrix = 0

Definition at line 297 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_image_charge_section(), and qmmm_init::setup_qmmm_vars_qm().

INTEGER,parameter,public input_constants::do_qmmm_image_iter = 1

Definition at line 297 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_image_charge_section(), and qmmm_init::setup_qmmm_vars_qm().

INTEGER,parameter,public input_constants::do_qmmm_link_gho = 2

Definition at line 297 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_link_section(), qmmm_init::setup_qm_atom_list(), and qmmm_init::setup_qmmm_links().

INTEGER,parameter,public input_constants::do_qmmm_link_imomm = 1

Definition at line 297 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_link_section(), qmmm_init::setup_qm_atom_list(), and qmmm_init::setup_qmmm_links().

INTEGER,parameter,public input_constants::do_qmmm_link_pseudo = 3

Definition at line 297 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_link_section(), qmmm_init::setup_qm_atom_list(), and qmmm_init::setup_qmmm_links().

INTEGER,parameter,public input_constants::do_qmmm_none = 0

Definition at line 297 of file input_constants.f90.

Referenced by qmmm_se_energy::build_se_qmmm_matrix(), input_cp2k_qmmm::create_qmmm_section(), qmmm_types::qmmm_env_mm_create(), and qmmm_types::qmmm_env_qm_create().

INTEGER,parameter,public input_constants::do_qmmm_swave = 3

Definition at line 297 of file input_constants.f90.

Referenced by qmmm_se_energy::build_se_qmmm_matrix(), input_cp2k_qmmm::create_qmmm_section(), and qmmm_init::qmmm_init_gaussian_type().

INTEGER,parameter,public input_constants::do_qmmm_wall_none = 0

Definition at line 297 of file input_constants.f90.

Referenced by qmmm_util::apply_qmmm_walls_reflective(), and input_cp2k_qmmm::create_qmmm_walls_section().

INTEGER,parameter,public input_constants::do_qmmm_wall_quadratic = 2

Definition at line 297 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_walls_section().

INTEGER,parameter,public input_constants::do_qmmm_wall_reflective = 1

Definition at line 297 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_walls_section().

INTEGER,parameter,public input_constants::do_qs = 1

Definition at line 43 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), input_cp2k_force_eval::create_force_eval_section(), bsse::eval_bsse_energy_low(), atomic_kind_types::init_atomic_kind(), atomic_kind_types::read_atomic_kind_set(), and environment::read_global_section().

INTEGER,parameter,public input_constants::do_region_defined = 4

Definition at line 320 of file input_constants.f90.

Referenced by input_cp2k_thermostats::create_thermo_fast_section(), input_cp2k_thermostats::create_thermo_slow_section(), input_cp2k_thermostats::create_thermostat_section(), thermostat_mapping::mapping_region_evaluate(), thermostat_utils::setup_thermostat_info(), thermostat_mapping::thermostat_mapping_region(), and thermostat_mapping::thermostat_mapping_region_low().

INTEGER,parameter,public input_constants::do_region_global = 0

Definition at line 320 of file input_constants.f90.

Referenced by thermostat_mapping::adiabatic_mapping_region(), thermostat_mapping::adiabatic_mapping_region_low(), input_cp2k_thermostats::create_thermo_fast_section(), input_cp2k_thermostats::create_thermo_slow_section(), input_cp2k_thermostats::create_thermostat_section(), thermostat_types::create_thermostat_type(), thermostat_methods::create_thermostats(), input_cp2k_check::restart_thermostat(), thermostat_utils::setup_adiabatic_thermostat_info(), thermostat_utils::setup_thermostat_info(), thermostat_mapping::thermostat_mapping_region(), and thermostat_mapping::thermostat_mapping_region_low().

INTEGER,parameter,public input_constants::do_region_massive = 2

Definition at line 320 of file input_constants.f90.

Referenced by thermostat_mapping::adiabatic_mapping_region(), thermostat_mapping::adiabatic_mapping_region_low(), input_cp2k_thermostats::create_thermo_fast_section(), input_cp2k_thermostats::create_thermo_slow_section(), input_cp2k_thermostats::create_thermostat_section(), thermostat_mapping::massive_list_generate(), thermostat_utils::setup_adiabatic_thermostat_info(), thermostat_utils::setup_thermostat_info(), thermostat_mapping::thermostat_mapping_region(), and thermostat_mapping::thermostat_mapping_region_low().

INTEGER,parameter,public input_constants::do_region_molecule = 1

Definition at line 320 of file input_constants.f90.

Referenced by thermostat_mapping::adiabatic_mapping_region(), thermostat_mapping::adiabatic_mapping_region_low(), input_cp2k_thermostats::create_thermo_fast_section(), input_cp2k_thermostats::create_thermo_slow_section(), input_cp2k_thermostats::create_thermostat_section(), thermostat_utils::setup_adiabatic_thermostat_info(), thermostat_utils::setup_thermostat_info(), thermostat_mapping::thermostat_mapping_region(), and thermostat_mapping::thermostat_mapping_region_low().

INTEGER,parameter,public input_constants::do_region_none = 3

Definition at line 320 of file input_constants.f90.

Referenced by input_cp2k_thermostats::create_thermo_fast_section(), input_cp2k_thermostats::create_thermo_slow_section(), and input_cp2k_thermostats::create_thermostat_section().

INTEGER,parameter,public input_constants::do_remove = 2

Definition at line 543 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_generate_section().

INTEGER,parameter,public input_constants::do_rep_blocked = 1

Definition at line 96 of file input_constants.f90.

Referenced by input_cp2k_motion::create_band_section(), input_cp2k_vib::create_vib_section(), and vibrational_analysis::vb_anal().

INTEGER,parameter,public input_constants::do_rep_interleaved = 0

Definition at line 96 of file input_constants.f90.

Referenced by input_cp2k_motion::create_band_section(), and input_cp2k_vib::create_vib_section().

INTEGER,parameter,public input_constants::do_resp_minus_x_dir = 3

Definition at line 902 of file input_constants.f90.

Referenced by input_cp2k_resp::create_periodic_sys_section(), and qs_resp::get_fitting_points().

INTEGER,parameter,public input_constants::do_resp_minus_y_dir = 4

Definition at line 902 of file input_constants.f90.

Referenced by input_cp2k_resp::create_periodic_sys_section().

INTEGER,parameter,public input_constants::do_resp_minus_z_dir = 5

Definition at line 902 of file input_constants.f90.

Referenced by input_cp2k_resp::create_periodic_sys_section().

INTEGER,parameter,public input_constants::do_resp_x_dir = 0

Definition at line 902 of file input_constants.f90.

Referenced by input_cp2k_resp::create_periodic_sys_section().

INTEGER,parameter,public input_constants::do_resp_y_dir = 1

Definition at line 902 of file input_constants.f90.

Referenced by input_cp2k_resp::create_periodic_sys_section().

INTEGER,parameter,public input_constants::do_resp_z_dir = 2

Definition at line 902 of file input_constants.f90.

Referenced by input_cp2k_resp::create_periodic_sys_section().

INTEGER,parameter,public input_constants::do_rhf_atom = 3

Definition at line 157 of file input_constants.f90.

Referenced by atom_utils::atom_consistent_method(), atom_output::atom_print_method(), atom_output::atom_print_orbitals(), atom_electronic_structure::calculate_atom(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_method_section().

INTEGER,parameter,public input_constants::do_rks_atom = 1

Definition at line 157 of file input_constants.f90.

Referenced by atom_utils::atom_consistent_method(), atom_output::atom_print_method(), atom_output::atom_print_orbitals(), atom_electronic_structure::calculate_atom(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_method_section().

INTEGER,parameter,public input_constants::do_rohf_atom = 5

Definition at line 157 of file input_constants.f90.

Referenced by atom_utils::atom_consistent_method(), atom_output::atom_print_method(), atom_output::atom_print_orbitals(), atom_electronic_structure::calculate_atom(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_method_section().

INTEGER,parameter,public input_constants::do_s2_constraint = 873

Definition at line 718 of file input_constants.f90.

Referenced by input_cp2k_dft::create_s2_restraint_section(), qs_outer_scf::outer_loop_gradient(), s_square_methods::s2_restraint(), and cp_control_utils::write_qs_control().

INTEGER,parameter,public input_constants::do_s2_restraint = 872

Definition at line 718 of file input_constants.f90.

Referenced by input_cp2k_dft::create_s2_restraint_section(), and cp_control_utils::write_qs_control().

INTEGER,parameter,public input_constants::do_se_IS_kdso = 0

Definition at line 246 of file input_constants.f90.

Referenced by input_cp2k_dft::create_se_control_section(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_se_IS_kdso_d = 1

Definition at line 246 of file input_constants.f90.

Referenced by input_cp2k_dft::create_se_control_section(), cp_control_utils::read_qs_section(), and semi_empirical_types::se_taper_create().

INTEGER,parameter,public input_constants::do_se_IS_slater = 2

Definition at line 246 of file input_constants.f90.

Referenced by scp_delta_fock_matrix::build_delta_fock_matrix(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), semi_empirical_integrals::corecore(), input_cp2k_dft::create_se_control_section(), semi_empirical_integrals::dcorecore(), semi_empirical_integrals::drotint(), semi_empirical_integrals::drotnuc(), cp_control_utils::read_qs_section(), semi_empirical_integrals::rotint(), semi_empirical_integrals::rotnuc(), scp_dispersion::scp_nddo_dispersion(), and semi_empirical_types::se_taper_create().

INTEGER,parameter,public input_constants::do_se_lr_ewald = 1

Definition at line 250 of file input_constants.f90.

Referenced by input_cp2k_dft::create_se_control_section(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_se_lr_ewald_gks = 3

Definition at line 250 of file input_constants.f90.

Referenced by input_cp2k_dft::create_se_control_section(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_se_lr_ewald_r3 = 2

Definition at line 250 of file input_constants.f90.

Referenced by input_cp2k_dft::create_se_control_section(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_se_lr_none = 0

Definition at line 250 of file input_constants.f90.

Referenced by input_cp2k_dft::create_se_control_section(), and cp_control_utils::read_qs_section().

INTEGER,parameter,public input_constants::do_second_rotation_step = 1

Definition at line 461 of file input_constants.f90.

INTEGER,parameter,public input_constants::do_semi_analytic = 2

Definition at line 147 of file input_constants.f90.

Referenced by atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_section().

INTEGER,parameter,public input_constants::do_skip_11 = 0

Definition at line 320 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_topology_section().

INTEGER,parameter,public input_constants::do_skip_12 = 1

Definition at line 320 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_topology_section().

INTEGER,parameter,public input_constants::do_skip_13 = 2

Definition at line 320 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_topology_section().

INTEGER,parameter,public input_constants::do_skip_14 = 3

Definition at line 320 of file input_constants.f90.

Referenced by input_cp2k_subsys::create_topology_section().

INTEGER,parameter,public input_constants::do_sm = 4

Definition at line 176 of file input_constants.f90.

Referenced by input_cp2k_motion::create_band_section(), neb_utils::get_neb_force(), and neb_utils::get_tangent().

INTEGER,parameter,public input_constants::do_spin_density = 1

Definition at line 36 of file input_constants.f90.

Referenced by et_coupling::calc_et_coupling(), cp_ddapc::cp_ddapc_apply_RS(), input_cp2k_dft::create_becke_restraint_section(), input_cp2k_dft::create_ddapc_restraint_section(), input_cp2k_properties_dft::create_properties_section(), input_cp2k_properties_dft::create_restraint_A(), and cp_ddapc::qs_ks_ddapc().

INTEGER,parameter,public input_constants::do_stress_analytical = 1

Definition at line 364 of file input_constants.f90.

Referenced by cp2k_debug::cp2k_debug_energy_and_forces(), input_cp2k_force_eval::create_force_eval_section(), and force_env_methods::force_env_create().

INTEGER,parameter,public input_constants::do_stress_diagonal_anal = 3

Definition at line 364 of file input_constants.f90.

Referenced by input_cp2k_force_eval::create_force_eval_section(), and force_env_methods::force_env_create().

INTEGER,parameter,public input_constants::do_stress_diagonal_numer = 4

Definition at line 364 of file input_constants.f90.

Referenced by input_cp2k_force_eval::create_force_eval_section(), and force_env_methods::force_env_create().

INTEGER,parameter,public input_constants::do_stress_none = 0

Definition at line 364 of file input_constants.f90.

Referenced by input_cp2k_force_eval::create_force_eval_section(), and force_env_methods::force_env_create().

INTEGER,parameter,public input_constants::do_stress_numerical = 2

Definition at line 364 of file input_constants.f90.

Referenced by input_cp2k_force_eval::create_force_eval_section(), and force_env_methods::force_env_create().

INTEGER,parameter,public input_constants::do_tamc = 17

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), and input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::do_taylor = 1

Definition at line 852 of file input_constants.f90.

Referenced by input_cp2k_dft::create_rtp_section().

INTEGER,parameter,public input_constants::do_test = 3

Definition at line 27 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), input_cp2k::create_global_section(), and environment::read_global_section().

INTEGER,parameter,public input_constants::do_thermo_al = 104

Definition at line 114 of file input_constants.f90.

Referenced by thermostat_methods::apply_thermostat_particles(), input_cp2k_thermostats::create_thermostat_section(), thermostat_methods::create_thermostats(), thermostat_utils::get_region_temperatures(), md_environment_types::need_per_atom_wiener_process(), input_cp2k_check::restart_thermostat(), thermostat_methods::thermostat_info(), input_cp2k_restarts::update_motion(), and thermostat_methods::update_thermo_baro_section().

INTEGER,parameter,public input_constants::do_thermo_communication = 1

Definition at line 262 of file input_constants.f90.

Referenced by thermostat_mapping::adiabatic_mapping_region_low(), thermostat_mapping::adiabatic_region_evaluate(), al_system_mapping::al_to_particle_mapping(), csvr_system_mapping::csvr_to_particle_mapping(), csvr_system_mapping::csvr_to_shell_mapping(), thermostat_utils::get_kin_energies(), thermostat_utils::get_nhc_energies(), thermostat_utils::get_temperatures(), gle_system_dynamics::gle_to_particle_mapping(), thermostat_utils::ke_region_baro(), thermostat_utils::ke_region_particles(), thermostat_utils::ke_region_shells(), thermostat_mapping::mapping_region_evaluate(), thermostat_utils::momentum_region_particles(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_particle_mapping_fast(), extended_system_mapping::nhc_to_particle_mapping_slow(), extended_system_mapping::nhc_to_shell_mapping(), thermostat_utils::setup_adiabatic_thermostat_info(), thermostat_utils::setup_thermostat_info(), and thermostat_mapping::thermostat_mapping_region_low().

INTEGER,parameter,public input_constants::do_thermo_csvr = 102

Definition at line 114 of file input_constants.f90.

Referenced by thermostat_methods::apply_thermostat_baro(), thermostat_methods::apply_thermostat_particles(), thermostat_methods::apply_thermostat_shells(), input_cp2k_thermostats::create_thermo_fast_section(), input_cp2k_thermostats::create_thermo_slow_section(), input_cp2k_thermostats::create_thermostat_section(), thermostat_methods::create_thermostats(), thermostat_utils::get_region_temperatures(), thermostat_utils::get_thermostat_energies(), input_cp2k_check::restart_thermostat(), thermostat_methods::thermostat_info(), input_cp2k_restarts::update_motion(), and thermostat_methods::update_thermo_baro_section().

INTEGER,parameter,public input_constants::do_thermo_gle = 103

Definition at line 114 of file input_constants.f90.

Referenced by thermostat_methods::apply_thermostat_particles(), input_cp2k_thermostats::create_thermostat_section(), thermostat_methods::create_thermostats(), thermostat_utils::get_region_temperatures(), thermostat_utils::get_thermostat_energies(), input_cp2k_check::restart_thermostat(), and input_cp2k_restarts::update_motion().

INTEGER,parameter,public input_constants::do_thermo_no_communication = 0

Definition at line 262 of file input_constants.f90.

Referenced by thermostat_mapping::adiabatic_mapping_region_low(), thermostat_mapping::adiabatic_region_evaluate(), al_system_mapping::al_to_particle_mapping(), extended_system_types::create_map_info_type(), csvr_system_mapping::csvr_to_particle_mapping(), input_cp2k_restarts::dump_csvr_restart_info(), input_cp2k_restarts::dump_gle_restart_info(), thermostat_utils::get_kin_energies(), thermostat_utils::get_nhc_energies(), thermostat_utils::get_temperatures(), gle_system_dynamics::gle_to_particle_mapping(), thermostat_mapping::mapping_region_evaluate(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_particle_mapping_fast(), extended_system_mapping::nhc_to_particle_mapping_slow(), thermostat_utils::setup_adiabatic_thermostat_info(), thermostat_utils::setup_thermostat_info(), and thermostat_mapping::thermostat_mapping_region_low().

INTEGER,parameter,public input_constants::do_thermo_nose = 101

Definition at line 114 of file input_constants.f90.

Referenced by thermostat_methods::apply_thermostat_baro(), thermostat_methods::apply_thermostat_particles(), thermostat_methods::apply_thermostat_shells(), input_cp2k_thermostats::create_thermo_fast_section(), input_cp2k_thermostats::create_thermo_slow_section(), input_cp2k_thermostats::create_thermostat_section(), thermostat_methods::create_thermostats(), thermostat_utils::get_region_temperatures(), thermostat_utils::get_thermostat_energies(), input_cp2k_check::restart_thermostat(), thermostat_methods::thermostat_info(), input_cp2k_restarts::update_motion(), thermostat_methods::update_thermo_baro_section(), and input_cp2k_restarts::write_binary_restart().

INTEGER,parameter,public input_constants::do_thermo_only_master = 2

Definition at line 262 of file input_constants.f90.

Referenced by csvr_system_mapping::csvr_to_barostat_mapping(), extended_system_init::init_nhc_variables(), and extended_system_mapping::nhc_to_barostat_mapping().

INTEGER,parameter,public input_constants::do_thermo_same_as_part = 100

Definition at line 114 of file input_constants.f90.

Referenced by input_cp2k_thermostats::create_thermo_fast_section(), input_cp2k_thermostats::create_thermo_slow_section(), input_cp2k_thermostats::create_thermostat_section(), thermostat_methods::create_thermostats(), and input_cp2k_check::restart_thermostat().

INTEGER,parameter,public input_constants::do_third_rotation_step = 2

Definition at line 461 of file input_constants.f90.

INTEGER,parameter,public input_constants::do_uhf_atom = 4

Definition at line 157 of file input_constants.f90.

Referenced by atom_utils::atom_consistent_method(), atom_output::atom_print_method(), atom_output::atom_print_orbitals(), atom_electronic_structure::calculate_atom(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_method_section().

INTEGER,parameter,public input_constants::do_uks_atom = 2

Definition at line 157 of file input_constants.f90.

Referenced by atom_utils::atom_consistent_method(), atom_output::atom_print_method(), atom_output::atom_print_orbitals(), atom_electronic_structure::calculate_atom(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_method_section().

INTEGER,parameter,public input_constants::do_vwn3 = 2

Definition at line 726 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section(), xc_vwn::vwn_init(), and xc_vwn::vwn_lsd_eval().

INTEGER,parameter,public input_constants::do_vwn5 = 1

Definition at line 726 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section(), and input_cp2k_check::xc_functionals_expand().

INTEGER,parameter,public input_constants::do_wall_gaussian = 4

Definition at line 280 of file input_constants.f90.

Referenced by input_cp2k_free_energy::create_metavar_section().

INTEGER,parameter,public input_constants::do_wall_m = 1

Definition at line 286 of file input_constants.f90.

Referenced by input_cp2k_free_energy::create_metavar_section(), and metadynamics::metadyn_forces().

INTEGER,parameter,public input_constants::do_wall_none = 0

Definition at line 280 of file input_constants.f90.

Referenced by input_cp2k_free_energy::create_metavar_section().

INTEGER,parameter,public input_constants::do_wall_p = 0

Definition at line 286 of file input_constants.f90.

Referenced by input_cp2k_free_energy::create_metavar_section().

INTEGER,parameter,public input_constants::do_wall_quadratic = 2

Definition at line 280 of file input_constants.f90.

Referenced by input_cp2k_free_energy::create_metavar_section().

INTEGER,parameter,public input_constants::do_wall_quartic = 3

Definition at line 280 of file input_constants.f90.

Referenced by input_cp2k_free_energy::create_metavar_section().

INTEGER,parameter,public input_constants::do_wall_reflective = 1

Definition at line 280 of file input_constants.f90.

Referenced by input_cp2k_free_energy::create_metavar_section().

INTEGER,parameter,public input_constants::do_zoramp_atom = 101

Definition at line 163 of file input_constants.f90.

Referenced by atom_output::atom_print_method(), atom_electronic_structure::calculate_atom_restricted(), atom_electronic_structure::calculate_atom_unrestricted(), and input_cp2k_atom::create_atom_method_section().

INTEGER,parameter,public input_constants::dump_atomic = 1

Definition at line 289 of file input_constants.f90.

Referenced by input_cp2k_motion::add_format_keyword(), pint_io::pint_write_centroids(), pint_io::pint_write_trajectory(), particle_types::write_particle_coordinates(), and motion_utils::write_trajectory().

INTEGER,parameter,public input_constants::dump_dcd = 3

Definition at line 289 of file input_constants.f90.

Referenced by input_cp2k_motion::add_format_keyword(), and qs_loc_methods::print_wannier_traj().

INTEGER,parameter,public input_constants::dump_pdb = 4

Definition at line 289 of file input_constants.f90.

Referenced by input_cp2k_motion::add_format_keyword().

INTEGER,parameter,public input_constants::dump_xmol = 2

Definition at line 289 of file input_constants.f90.

Referenced by input_cp2k_motion::add_format_keyword(), mc_ge_moves::mc_Quickstep_move(), mc_ensembles::mc_run_ensemble(), and qs_loc_methods::print_wannier_traj().

INTEGER,parameter,public input_constants::ehrenfest = 16

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), input_cp2k::create_global_section(), md_run::qs_mol_dyn_low(), tamc_run::qs_tamc(), rt_propagation_output::rt_prop_output(), and input_cp2k_restarts::update_force_eval().

INTEGER,parameter,public input_constants::electronic_spectra_run = 7

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), and input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::energy_force_run = 3

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), and input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::energy_loc_range = 3

Definition at line 386 of file input_constants.f90.

Referenced by qs_loc_utils::qs_loc_init(), qs_loc_utils::read_loc_section(), and qs_loc_utils::set_loc_wfn_lists().

INTEGER,parameter,public input_constants::energy_run = 2

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), input_cp2k::create_global_section(), and environment::read_global_section().

INTEGER,parameter,public input_constants::extr_mos = 1

Definition at line 857 of file input_constants.f90.

Referenced by input_cp2k_dft::create_rtp_section().

INTEGER,parameter,public input_constants::extr_s_ks = 2

Definition at line 857 of file input_constants.f90.

Referenced by input_cp2k_dft::create_rtp_section(), and rt_propagation::rt_prop_setup().

INTEGER,parameter,public input_constants::fftw_plan_estimate = 1

Definition at line 843 of file input_constants.f90.

Referenced by input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::fftw_plan_exhaustive = 4

Definition at line 843 of file input_constants.f90.

Referenced by input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::fftw_plan_measure = 2

Definition at line 843 of file input_constants.f90.

Referenced by input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::fftw_plan_patient = 3

Definition at line 843 of file input_constants.f90.

Referenced by input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::fmt_id_pdb = 2

Definition at line 294 of file input_constants.f90.

Referenced by input_cp2k_motion::create_helium_section().

INTEGER,parameter,public input_constants::fmt_id_xyz = 1

Definition at line 294 of file input_constants.f90.

Referenced by input_cp2k_motion::create_helium_section().

INTEGER,parameter,public input_constants::gaussian = 1

Definition at line 151 of file input_constants.f90.

Referenced by input_cp2k_atom::atom_basis_section().

INTEGER,parameter,public input_constants::gaussian_env = 2

Definition at line 868 of file input_constants.f90.

Referenced by input_cp2k_dft::create_efield_section(), and cp_control_utils::read_efield_sections().

INTEGER,parameter,public input_constants::general_roks = 1

Definition at line 722 of file input_constants.f90.

Referenced by input_cp2k_dft::create_scf_section(), qs_environment::qs_init_subsys(), scf_control_types::scf_c_read_parameters(), and scf_control_types::scf_c_write_parameters().

INTEGER,parameter,public input_constants::geo_opt_run = 5

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), and input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::geometrical_gto = 2

Definition at line 151 of file input_constants.f90.

Referenced by input_cp2k_atom::atom_basis_section().

INTEGER,parameter,public input_constants::gth_pseudo = 1

Definition at line 173 of file input_constants.f90.

Referenced by input_cp2k_atom::create_potential_section().

INTEGER,parameter,public input_constants::helium_cell_shape_cube = 1

Definition at line 271 of file input_constants.f90.

Referenced by input_cp2k_motion::create_helium_section(), helium_methods::helium_create(), helium_common::helium_pbc(), and helium_io::helium_write_setup().

INTEGER,parameter,public input_constants::helium_cell_shape_none = 0

Definition at line 271 of file input_constants.f90.

INTEGER,parameter,public input_constants::helium_cell_shape_octahedron = 2

Definition at line 271 of file input_constants.f90.

Referenced by input_cp2k_motion::create_helium_section().

INTEGER,parameter,public input_constants::hfx_do_eval_energy = 1

Definition at line 773 of file input_constants.f90.

Referenced by hfx_types::alloc_containers(), hfx_load_balance_methods::collect_load_balance_info(), hfx_types::dealloc_containers(), hfx_load_balance_methods::estimate_block_cost(), hfx_types::hfx_create(), hfx_load_balance_methods::hfx_load_balance(), hfx_load_balance_methods::hfx_recursive_load_balance(), hfx_load_balance_methods::hfx_recursive_permute(), hfx_types::hfx_release(), and hfx_load_balance_methods::hfx_update_load_balance().

INTEGER,parameter,public input_constants::hfx_do_eval_forces = 2

Definition at line 773 of file input_constants.f90.

Referenced by hfx_types::alloc_containers(), hfx_types::dealloc_containers(), hfx_types::hfx_create(), and hfx_types::hfx_release().

INTEGER,parameter,public input_constants::high_print_level = 3

Definition at line 472 of file input_constants.f90.

Referenced by input_cp2k_atom::create_atom_print_section(), input_cp2k_dft::create_chebyshev_section(), input_cp2k_constraints::create_constraint_section(), input_cp2k_properties_dft::create_current_section(), input_cp2k_dft::create_density_fitting_section(), input_cp2k_eip::create_eip_print_section(), input_cp2k_properties_dft::create_epr_section(), input_cp2k_force_eval::create_f_env_print_section(), input_cp2k_subsys::create_gen_print_section(), input_cp2k::create_global_section(), input_cp2k_motion::create_helium_section(), input_cp2k_hfx::create_hf_ri_section(), input_cp2k_motion::create_md_print_section(), input_cp2k_free_energy::create_metadyn_section(), input_cp2k_dft::create_mo_cubes_section(), input_cp2k_dft::create_molecular_states_section(), input_cp2k_motion::create_motion_section(), input_cp2k_properties_dft::create_nmr_section(), input_cp2k_motion::create_opt_band_section(), input_cp2k_motion::create_pint_section(), input_cp2k_dft::create_print_dft_section(), input_cp2k_mm::create_print_mm_section(), input_cp2k_qmmm::create_print_qmmm_section(), input_cp2k_resp::create_print_resp_section(), input_cp2k_thermostats::create_print_section(), input_cp2k_barostats::create_print_section(), input_cp2k_properties_dft::create_properties_section(), input_cp2k_qmmm::create_qmmm_force_mixing_section(), input_cp2k_dft::create_scf_section(), input_cp2k_dft::create_scp_section(), input_cp2k_dft::create_se_print_section(), input_cp2k_dft::create_stm_section(), input_cp2k_subsys::create_structure_data_section(), input_cp2k_subsys::create_subsys_print_section(), input_cp2k_motion::create_thermal_region_section(), input_cp2k_xc::create_vdw_potential_section(), input_cp2k_dft::create_wannier_states_section(), input_cp2k_mp2::create_wfc_gpw(), input_cp2k_dft::create_xas_section(), input_cp2k_colvar::keywords_colvar_path(), input_cp2k_dft::print_wanniers(), and environment::read_global_section().

INTEGER,parameter,public input_constants::high_spin_roks = 2

Definition at line 722 of file input_constants.f90.

Referenced by input_cp2k_dft::create_scf_section(), scf_control_types::scf_c_create(), scf_control_types::scf_c_read_parameters(), and scf_control_types::scf_c_write_parameters().

INTEGER,parameter,public input_constants::history_guess = 6

Definition at line 192 of file input_constants.f90.

Referenced by qs_initial_guess::calculate_first_density_matrix(), input_cp2k_dft::create_scf_section(), and qs_scf::scf().

INTEGER,parameter,public input_constants::HOCKNEY0D = 1203

Definition at line 553 of file input_constants.f90.

INTEGER,parameter,public input_constants::HOCKNEY1D = 1202

Definition at line 553 of file input_constants.f90.

INTEGER,parameter,public input_constants::HOCKNEY2D = 1201

Definition at line 553 of file input_constants.f90.

INTEGER,parameter,public input_constants::id_development_version = 0

Definition at line 23 of file input_constants.f90.

Referenced by environment::cp2k_finalize(), and environment::cp2k_init().

INTEGER,parameter,public input_constants::id_release_version = 1

Definition at line 23 of file input_constants.f90.

Referenced by input_cp2k_check::check_cp2k_input().

INTEGER,parameter,public input_constants::isokin_ensemble = 8

Definition at line 100 of file input_constants.f90.

Referenced by al_system_mapping::al_to_particle_mapping(), md_conserved_quantities::compute_conserved_quantity(), input_cp2k_motion::create_md_section(), csvr_system_mapping::csvr_to_particle_mapping(), csvr_system_mapping::csvr_to_shell_mapping(), gle_system_dynamics::gle_to_particle_mapping(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_shell_mapping(), simpar_methods::read_md_section(), integrator_utils::rescaled_vv_first(), thermostat_utils::setup_thermostat_info(), and velocity_verlet_control::velocity_verlet().

INTEGER,parameter,public input_constants::ke_lc = 306

Definition at line 613 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section(), xc_ke_gga::ke_gga_info(), xc_ke_gga::ke_gga_lda_eval(), and xc_ke_gga::ke_gga_lsd_eval().

INTEGER,parameter,public input_constants::ke_llp = 303

Definition at line 613 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section(), xc_ke_gga::ke_gga_info(), xc_ke_gga::ke_gga_lda_eval(), and xc_ke_gga::ke_gga_lsd_eval().

INTEGER,parameter,public input_constants::ke_ol1 = 301

Definition at line 613 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section(), xc_ke_gga::ke_gga_info(), xc_ke_gga::ke_gga_lda_eval(), and xc_ke_gga::ke_gga_lsd_eval().

INTEGER,parameter,public input_constants::ke_ol2 = 302

Definition at line 613 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section(), xc_ke_gga::ke_gga_info(), xc_ke_gga::ke_gga_lda_eval(), and xc_ke_gga::ke_gga_lsd_eval().

INTEGER,parameter,public input_constants::ke_pbe = 308

Definition at line 613 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section(), xc_ke_gga::ke_gga_info(), xc_ke_gga::ke_gga_lda_eval(), and xc_ke_gga::ke_gga_lsd_eval().

INTEGER,parameter,public input_constants::ke_pw86 = 304

Definition at line 613 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section(), xc_ke_gga::ke_gga_info(), xc_ke_gga::ke_gga_lda_eval(), and xc_ke_gga::ke_gga_lsd_eval().

INTEGER,parameter,public input_constants::ke_pw91 = 305

Definition at line 613 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section(), xc_ke_gga::ke_gga_info(), xc_ke_gga::ke_gga_lda_eval(), and xc_ke_gga::ke_gga_lsd_eval().

INTEGER,parameter,public input_constants::ke_revpbe = 309

Definition at line 613 of file input_constants.f90.

Referenced by xc_ke_gga::ke_gga_info(), xc_ke_gga::ke_gga_lda_eval(), and xc_ke_gga::ke_gga_lsd_eval().

INTEGER,parameter,public input_constants::ke_t92 = 307

Definition at line 613 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section(), xc_ke_gga::ke_gga_info(), xc_ke_gga::ke_gga_lda_eval(), and xc_ke_gga::ke_gga_lsd_eval().

INTEGER,parameter,public input_constants::ke_tf = 310

Definition at line 613 of file input_constants.f90.

INTEGER,parameter,public input_constants::ke_tfw = 311

Definition at line 613 of file input_constants.f90.

INTEGER,parameter,public input_constants::kerker_mix = 2

Definition at line 830 of file input_constants.f90.

Referenced by input_cp2k_dft::create_mixing_section(), and qs_scf::scf().

INTEGER,parameter,public input_constants::langevin_ensemble = 10

Definition at line 100 of file input_constants.f90.

Referenced by al_system_mapping::al_to_particle_mapping(), md_conserved_quantities::compute_conserved_quantity(), input_cp2k_motion::create_md_section(), csvr_system_mapping::csvr_to_particle_mapping(), csvr_system_mapping::csvr_to_shell_mapping(), gle_system_dynamics::gle_to_particle_mapping(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_shell_mapping(), tamc_run::qs_tamc(), simpar_methods::read_md_low(), simpar_methods::read_md_section(), thermostat_utils::setup_thermostat_info(), and velocity_verlet_control::velocity_verlet().

INTEGER,parameter,public input_constants::linear_response_run = 10

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), and input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::low_print_level = 1

Definition at line 472 of file input_constants.f90.

Referenced by input_cp2k_distribution::create_2d_mc_section(), input_cp2k_atprop::create_atprop_section(), input_cp2k_motion::create_band_section(), input_cp2k_dft::create_becke_restraint_section(), input_cp2k_motion::create_bfgs_section(), input_cp2k_motion::create_cell_opt_section(), input_cp2k_colvar::create_colvar_section(), input_cp2k_dft::create_ddapc_restraint_section(), input_cp2k::create_debug_section(), input_cp2k_properties_dft::create_et_coupling_section(), input_cp2k_poisson::create_ewald_section(), input_cp2k_force_eval::create_f_env_print_section(), input_cp2k::create_farming_section(), input_cp2k_free_energy::create_fe_section(), input_cp2k_motion::create_fp_section(), input_cp2k_motion::create_geoopt_section(), input_cp2k::create_global_section(), input_cp2k_motion::create_helium_section(), input_cp2k_dft::create_implicit_solv_section(), input_cp2k_dft::create_kg_section(), input_cp2k_properties_dft::create_linres_section(), input_cp2k_dft::create_localize_section(), input_cp2k_motion::create_md_print_section(), input_cp2k_free_energy::create_metadyn_section(), input_cp2k_motion::create_motion_section(), input_cp2k_mp2::create_mp2_section(), input_cp2k_poisson::create_multipole_section(), input_cp2k_properties_dft::create_nmr_section(), input_optimize_input::create_optimize_input_section(), input_cp2k_motion::create_pint_section(), input_cp2k_dft::create_print_bsse_section(), input_cp2k_mixed::create_print_mix_section(), input_cp2k_mm::create_print_mm_section(), input_cp2k_qmmm::create_print_qmmm_section(), input_cp2k_resp::create_print_resp_section(), input_cp2k_thermostats::create_print_section(), input_cp2k_vib::create_print_vib_section(), input_cp2k_motion::create_reftraj_section(), input_cp2k_properties_dft::create_restraint_A(), input_cp2k_dft::create_rtp_section(), input_cp2k_dft::create_scf_section(), input_cp2k_motion::create_shellcore_opt_section(), input_cp2k_properties_dft::create_spin_spin_section(), input_cp2k_motion::create_ts_section(), input_cp2k_mp2::create_wfc_gpw(), input_cp2k_dft::create_xas_section(), force_env_methods::force_env_calc_energy_force(), dft_plus_u::lowdin(), dft_plus_u::mulliken(), dft_plus_u::mulliken_charges(), and environment::read_global_section().

INTEGER,parameter,public input_constants::lr_chemshift = 1

Definition at line 687 of file input_constants.f90.

INTEGER,parameter,public input_constants::lr_current = 3

Definition at line 687 of file input_constants.f90.

Referenced by qs_linres_module::linres_calculation().

INTEGER,parameter,public input_constants::lr_gtensor = 2

Definition at line 687 of file input_constants.f90.

INTEGER,parameter,public input_constants::lr_none = 0

Definition at line 687 of file input_constants.f90.

Referenced by qs_linres_module::linres_calculation().

INTEGER,parameter,public input_constants::ls_2pnt = 2

Definition at line 429 of file input_constants.f90.

Referenced by input_cp2k_motion::create_cg_section(), input_cp2k_dft::create_ot_section(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ls_3pnt = 3

Definition at line 429 of file input_constants.f90.

Referenced by input_cp2k_motion::create_cg_section(), input_cp2k_dft::create_ot_section(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ls_cluster_atomic = 111

Definition at line 882 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ls_scf_section(), and dm_ls_scf::ls_scf_init_read_write_input().

INTEGER,parameter,public input_constants::ls_cluster_molecular = 112

Definition at line 882 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ls_scf_section(), and dm_ls_scf::ls_scf_init_read_write_input().

INTEGER,parameter,public input_constants::ls_fit = 5

Definition at line 429 of file input_constants.f90.

Referenced by input_cp2k_motion::create_cg_section().

INTEGER,parameter,public input_constants::ls_gold = 4

Definition at line 429 of file input_constants.f90.

Referenced by input_cp2k_motion::create_cg_section(), input_cp2k_dft::create_ot_section(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ls_none = 1

Definition at line 429 of file input_constants.f90.

Referenced by input_cp2k_motion::create_cg_section(), input_cp2k_dft::create_ot_section(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ls_s_inversion_hotelling = 3

Definition at line 885 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ls_scf_section(), and dm_ls_scf::ls_scf_init_read_write_input().

INTEGER,parameter,public input_constants::ls_s_inversion_sign_sqrt = 5

Definition at line 885 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ls_scf_section(), and dm_ls_scf::ls_scf_init_read_write_input().

INTEGER,parameter,public input_constants::ls_s_preconditioner_atomic = 13

Definition at line 878 of file input_constants.f90.

Referenced by dm_ls_scf_methods::compute_matrix_preconditioner(), input_cp2k_dft::create_ls_scf_section(), and dm_ls_scf::ls_scf_init_read_write_input().

INTEGER,parameter,public input_constants::ls_s_preconditioner_molecular = 17

Definition at line 878 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ls_scf_section(), and dm_ls_scf::ls_scf_init_read_write_input().

INTEGER,parameter,public input_constants::ls_s_preconditioner_none = 7

Definition at line 878 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ls_scf_section(), and dm_ls_scf::ls_scf_init_read_write_input().

INTEGER,parameter,public input_constants::ls_scf_line_search_3point = 3

Definition at line 890 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ls_curvy_section(), and dm_ls_scf_curvy::optimization_step().

INTEGER,parameter,public input_constants::ls_scf_line_search_3point_2d = 6

Definition at line 890 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ls_curvy_section().

INTEGER,parameter,public input_constants::ls_scf_ns = 17

Definition at line 888 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ls_scf_section(), dm_ls_scf::ls_scf_init_read_write_input(), and dm_ls_scf::ls_scf_main().

INTEGER,parameter,public input_constants::ls_scf_trs4 = 18

Definition at line 888 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ls_scf_section(), dm_ls_scf::ls_scf_init_read_write_input(), and dm_ls_scf::ls_scf_main().

INTEGER,parameter,public input_constants::medium_print_level = 2

Definition at line 472 of file input_constants.f90.

Referenced by input_cp2k_atom::create_atom_print_section(), input_cp2k_motion::create_band_section(), input_cp2k_eip::create_eip_print_section(), input_cp2k_dft::create_ep_section(), input_cp2k_force_eval::create_f_env_print_section(), input_cp2k::create_global_section(), input_cp2k_poisson::create_gspace_interp_section(), input_cp2k_dft::create_gspace_interp_section(), input_cp2k_motion::create_helium_section(), input_cp2k_hfx::create_hf_load_balance_section(), input_cp2k_hfx::create_hf_ri_section(), input_cp2k_hfx::create_hfx_section(), input_cp2k_dft::create_interp_section(), input_cp2k_motion::create_md_print_section(), input_cp2k_poisson::create_multipole_section(), input_cp2k_dft::create_print_dft_section(), input_cp2k_mixed::create_print_mix_section(), input_cp2k_mm::create_print_mm_section(), input_cp2k_qmmm::create_print_qmmm_section(), input_cp2k_vib::create_print_vib_section(), input_cp2k_qmmm::create_qmmm_interp_section(), input_cp2k_qmmm::create_qmmm_periodic_section(), input_cp2k_dft::create_scf_section(), input_cp2k_subsys::create_subsys_print_section(), input_cp2k::create_test_section(), input_cp2k_mp2::create_wfc_gpw(), and environment::read_global_section().

INTEGER,parameter,public input_constants::mix_coupled = 703

Definition at line 730 of file input_constants.f90.

Referenced by input_cp2k_mixed::create_mix_section(), and force_env_methods::mixed_energy_forces().

INTEGER,parameter,public input_constants::mix_generic = 705

Definition at line 730 of file input_constants.f90.

Referenced by input_cp2k_mixed::create_mix_section(), and force_env_methods::mixed_energy_forces().

INTEGER,parameter,public input_constants::mix_linear_combination = 701

Definition at line 730 of file input_constants.f90.

Referenced by input_cp2k_mixed::create_mix_section(), and force_env_methods::mixed_energy_forces().

INTEGER,parameter,public input_constants::mix_minimum = 702

Definition at line 730 of file input_constants.f90.

Referenced by input_cp2k_mixed::create_mix_section(), and force_env_methods::mixed_energy_forces().

INTEGER,parameter,public input_constants::mix_mymix = 706

Definition at line 730 of file input_constants.f90.

INTEGER,parameter,public input_constants::mix_restrained = 704

Definition at line 730 of file input_constants.f90.

Referenced by input_cp2k_mixed::create_mix_section(), and force_env_methods::mixed_energy_forces().

INTEGER,parameter,public input_constants::model_block_count = 453

Definition at line 738 of file input_constants.f90.

Referenced by input_cp2k_distribution::create_distribution_section(), distribution_methods::distribute_2d_cost_model(), and distribution_methods::distribute_molecules_2d().

INTEGER,parameter,public input_constants::model_block_lmax = 455

Definition at line 738 of file input_constants.f90.

Referenced by input_cp2k_distribution::create_distribution_section().

INTEGER,parameter,public input_constants::model_block_surface = 454

Definition at line 738 of file input_constants.f90.

Referenced by input_cp2k_distribution::create_distribution_section().

INTEGER,parameter,public input_constants::mol_dyn_run = 4

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), input_cp2k::create_global_section(), environment::read_global_section(), input_cp2k_restarts::update_force_eval(), input_cp2k_restarts::update_subsys_release(), and input_cp2k_restarts::write_binary_restart().

INTEGER,parameter,public input_constants::mon_car_run = 6

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), input_cp2k::create_global_section(), input_cp2k_restarts::update_force_eval(), input_cp2k_restarts::update_subsys_release(), and input_cp2k_restarts::write_binary_restart().

INTEGER,parameter,public input_constants::mopac_guess = 8

Definition at line 192 of file input_constants.f90.

Referenced by qs_initial_guess::calculate_first_density_matrix(), and input_cp2k_dft::create_scf_section().

INTEGER,parameter,public input_constants::mp2_method_direct = 4

Definition at line 894 of file input_constants.f90.

Referenced by input_cp2k_mp2::create_mp2_section().

INTEGER,parameter,public input_constants::mp2_method_gpw = 6

Definition at line 894 of file input_constants.f90.

Referenced by input_cp2k_mp2::create_mp2_section().

INTEGER,parameter,public input_constants::mp2_method_laplace = 2

Definition at line 894 of file input_constants.f90.

INTEGER,parameter,public input_constants::mp2_method_none = 0

Definition at line 894 of file input_constants.f90.

Referenced by input_cp2k_mp2::create_mp2_section().

INTEGER,parameter,public input_constants::ms_guess_atomic = 2

Definition at line 777 of file input_constants.f90.

Referenced by input_cp2k_vib::create_mode_selective_section(), and mode_selective::MS_initial_moves().

INTEGER,parameter,public input_constants::ms_guess_bfgs = 1

Definition at line 777 of file input_constants.f90.

Referenced by input_cp2k_vib::create_mode_selective_section(), and mode_selective::MS_initial_moves().

INTEGER,parameter,public input_constants::ms_guess_molden = 5

Definition at line 777 of file input_constants.f90.

Referenced by input_cp2k_vib::create_mode_selective_section(), and mode_selective::MS_initial_moves().

INTEGER,parameter,public input_constants::ms_guess_restart = 3

Definition at line 777 of file input_constants.f90.

Referenced by input_cp2k_vib::create_mode_selective_section(), and mode_selective::MS_initial_moves().

INTEGER,parameter,public input_constants::ms_guess_restart_vec = 4

Definition at line 777 of file input_constants.f90.

Referenced by input_cp2k_vib::create_mode_selective_section(), and mode_selective::MS_initial_moves().

INTEGER,parameter,public input_constants::MT0D = 1103

Definition at line 553 of file input_constants.f90.

Referenced by mt_util::MTin_create_screen_fn(), pw_poisson_types::pw_green_create(), pw_poisson_methods::pw_poisson_check(), and pw_poisson_methods::pw_poisson_solve().

INTEGER,parameter,public input_constants::MT1D = 1102

Definition at line 553 of file input_constants.f90.

Referenced by pw_poisson_types::pw_green_create(), pw_poisson_methods::pw_poisson_check(), and pw_poisson_methods::pw_poisson_solve().

INTEGER,parameter,public input_constants::MT2D = 1101

Definition at line 553 of file input_constants.f90.

Referenced by pw_poisson_types::pw_green_create(), pw_poisson_methods::pw_poisson_check(), and pw_poisson_methods::pw_poisson_solve().

INTEGER,parameter,public input_constants::MULTIPOLE0D = 1303

Definition at line 553 of file input_constants.f90.

Referenced by pw_poisson_types::pw_green_create(), and pw_poisson_methods::pw_poisson_solve().

INTEGER,parameter,public input_constants::MULTIPOLE1D = 1302

Definition at line 553 of file input_constants.f90.

INTEGER,parameter,public input_constants::MULTIPOLE2D = 1301

Definition at line 553 of file input_constants.f90.

INTEGER,parameter,public input_constants::multisec_mix = 6

Definition at line 830 of file input_constants.f90.

Referenced by input_cp2k_dft::create_mixing_section(), and qs_scf::scf().

INTEGER,parameter,public input_constants::no_excitations = 0

Definition at line 523 of file input_constants.f90.

Referenced by input_cp2k_dft::create_dft_section().

INTEGER,parameter,public input_constants::no_guess = 7

Definition at line 192 of file input_constants.f90.

Referenced by qs_initial_guess::calculate_first_density_matrix(), and input_cp2k_dft::create_scf_section().

INTEGER,parameter,public input_constants::no_mix = 0

Definition at line 830 of file input_constants.f90.

Referenced by input_cp2k_dft::create_mixing_section(), and qs_scf::scf().

INTEGER,parameter,public input_constants::no_precond = 0

Definition at line 546 of file input_constants.f90.

Referenced by input_cp2k_poisson::create_gspace_interp_section(), input_cp2k_dft::create_gspace_interp_section(), input_cp2k_dft::create_interp_section(), input_cp2k_qmmm::create_qmmm_interp_section(), pw_spline_utils::pw_spline_do_precond(), pw_spline_utils::pw_spline_precond_create(), and pw_spline_utils::pw_spline_precond_set_kind().

INTEGER,parameter,public input_constants::no_pseudo = 0

Definition at line 173 of file input_constants.f90.

Referenced by input_cp2k_atom::create_potential_section().

INTEGER,parameter,public input_constants::none_run = 1

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), input_cp2k::create_global_section(), and environment::read_global_section().

INTEGER,parameter,public input_constants::none_ts_method_id = 0

Definition at line 458 of file input_constants.f90.

INTEGER,parameter,public input_constants::npe_f_ensemble = 11

Definition at line 100 of file input_constants.f90.

Referenced by al_system_mapping::al_to_particle_mapping(), md_conserved_quantities::compute_conserved_quantity(), input_cp2k_motion::create_md_section(), thermostat_methods::create_thermostats(), csvr_system_mapping::csvr_to_particle_mapping(), csvr_system_mapping::csvr_to_shell_mapping(), barostat_utils::get_baro_energies(), gle_system_dynamics::gle_to_particle_mapping(), md_energies::md_write_info_low(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_shell_mapping(), integrator::npt_f(), tamc_run::qs_tamc(), simpar_methods::read_md_low(), simpar_methods::read_md_section(), integrator_utils::rescaled_vv_first(), md_vel_utils::scale_velocity_baro(), thermostat_utils::setup_thermostat_info(), md_vel_utils::temperature_control(), integrator_utils::update_veps(), and velocity_verlet_control::velocity_verlet().

INTEGER,parameter,public input_constants::npe_i_ensemble = 12

Definition at line 100 of file input_constants.f90.

Referenced by al_system_mapping::al_to_particle_mapping(), md_conserved_quantities::compute_conserved_quantity(), input_cp2k_motion::create_md_section(), thermostat_methods::create_thermostats(), csvr_system_mapping::csvr_to_particle_mapping(), csvr_system_mapping::csvr_to_shell_mapping(), gle_system_dynamics::gle_to_particle_mapping(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_shell_mapping(), tamc_run::qs_tamc(), simpar_methods::read_md_low(), simpar_methods::read_md_section(), integrator_utils::rescaled_vv_first(), md_vel_utils::scale_velocity_baro(), thermostat_utils::setup_thermostat_info(), md_vel_utils::temperature_control(), integrator_utils::update_veps(), and velocity_verlet_control::velocity_verlet().

INTEGER,parameter,public input_constants::nph_ensemble = 7

Definition at line 100 of file input_constants.f90.

Referenced by input_cp2k_motion::create_md_section().

INTEGER,parameter,public input_constants::nph_uniaxial_damped_ensemble = 6

Definition at line 100 of file input_constants.f90.

Referenced by al_system_mapping::al_to_particle_mapping(), md_conserved_quantities::compute_conserved_quantity(), input_cp2k_motion::create_md_section(), csvr_system_mapping::csvr_to_particle_mapping(), csvr_system_mapping::csvr_to_shell_mapping(), gle_system_dynamics::gle_to_particle_mapping(), md_vel_utils::initialize_velocities(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_shell_mapping(), tamc_run::qs_tamc(), simpar_methods::read_md_low(), simpar_methods::read_md_section(), integrator_utils::rescaled_vv_first(), thermostat_utils::setup_thermostat_info(), md_vel_utils::temperature_control(), integrator_utils::update_veps(), and velocity_verlet_control::velocity_verlet().

INTEGER,parameter,public input_constants::nph_uniaxial_ensemble = 5

Definition at line 100 of file input_constants.f90.

Referenced by al_system_mapping::al_to_particle_mapping(), md_conserved_quantities::compute_conserved_quantity(), input_cp2k_motion::create_md_section(), csvr_system_mapping::csvr_to_particle_mapping(), csvr_system_mapping::csvr_to_shell_mapping(), gle_system_dynamics::gle_to_particle_mapping(), md_vel_utils::initialize_velocities(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_shell_mapping(), tamc_run::qs_tamc(), simpar_methods::read_md_low(), simpar_methods::read_md_section(), integrator_utils::rescaled_vv_first(), thermostat_utils::setup_thermostat_info(), md_vel_utils::temperature_control(), integrator_utils::update_veps(), and velocity_verlet_control::velocity_verlet().

INTEGER,parameter,public input_constants::npt_f_ensemble = 4

Definition at line 100 of file input_constants.f90.

Referenced by al_system_mapping::al_to_particle_mapping(), md_conserved_quantities::compute_conserved_quantity(), input_cp2k_motion::create_md_section(), thermal_region_utils::create_thermal_regions(), thermostat_methods::create_thermostats(), csvr_system_mapping::csvr_to_barostat_mapping(), csvr_system_mapping::csvr_to_particle_mapping(), csvr_system_mapping::csvr_to_shell_mapping(), gle_system_dynamics::gle_to_particle_mapping(), input_cp2k_check::handle_ext_restart(), extended_system_mapping::nhc_to_barostat_mapping(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_shell_mapping(), tamc_run::qs_tamc(), constraint::rattle_roll_control(), integrator_utils::rattle_roll_setup(), simpar_methods::read_md_low(), simpar_methods::read_md_section(), integrator_utils::rescaled_vv_first(), md_vel_utils::scale_velocity_baro(), thermostat_utils::setup_thermostat_info(), constraint::shake_roll_control(), md_vel_utils::temperature_control(), integrator_utils::update_veps(), and velocity_verlet_control::velocity_verlet().

INTEGER,parameter,public input_constants::npt_i_ensemble = 3

Definition at line 100 of file input_constants.f90.

Referenced by al_system_mapping::al_to_particle_mapping(), md_conserved_quantities::compute_conserved_quantity(), input_cp2k_motion::create_md_section(), thermostat_methods::create_thermostats(), csvr_system_mapping::csvr_to_barostat_mapping(), csvr_system_mapping::csvr_to_particle_mapping(), csvr_system_mapping::csvr_to_shell_mapping(), gle_system_dynamics::gle_to_particle_mapping(), input_cp2k_check::handle_ext_restart(), extended_system_mapping::nhc_to_barostat_mapping(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_shell_mapping(), tamc_run::qs_tamc(), integrator_utils::rattle_roll_setup(), simpar_methods::read_md_low(), simpar_methods::read_md_section(), integrator_utils::rescaled_vv_first(), md_vel_utils::scale_velocity_baro(), thermostat_utils::setup_thermostat_info(), md_vel_utils::temperature_control(), integrator_utils::update_veps(), and velocity_verlet_control::velocity_verlet().

INTEGER,parameter,public input_constants::numerical = 5

Definition at line 151 of file input_constants.f90.

Referenced by input_cp2k_atom::atom_basis_section().

INTEGER,parameter,public input_constants::nve_ensemble = 1

Definition at line 100 of file input_constants.f90.

Referenced by al_system_mapping::al_to_particle_mapping(), md_conserved_quantities::compute_conserved_quantity(), input_cp2k_motion::create_md_section(), thermostat_methods::create_thermostats(), csvr_system_mapping::csvr_to_particle_mapping(), csvr_system_mapping::csvr_to_shell_mapping(), gle_system_dynamics::gle_to_particle_mapping(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_shell_mapping(), integrator_utils::rescaled_vv_first(), thermostat_utils::setup_thermostat_info(), and velocity_verlet_control::velocity_verlet().

INTEGER,parameter,public input_constants::nvt_adiabatic_ensemble = 13

Definition at line 100 of file input_constants.f90.

Referenced by md_conserved_quantities::compute_conserved_quantity(), input_cp2k_motion::create_md_section(), thermostat_methods::create_thermostats(), extended_system_mapping::nhc_to_particle_mapping_fast(), extended_system_mapping::nhc_to_particle_mapping_slow(), thermostat_utils::setup_adiabatic_thermostat_info(), thermostat_utils::setup_thermostat_info(), and velocity_verlet_control::velocity_verlet().

INTEGER,parameter,public input_constants::nvt_ensemble = 2

Definition at line 100 of file input_constants.f90.

Referenced by al_system_mapping::al_to_particle_mapping(), md_conserved_quantities::compute_conserved_quantity(), input_cp2k_motion::create_md_section(), thermostat_methods::create_thermostats(), csvr_system_mapping::csvr_to_particle_mapping(), csvr_system_mapping::csvr_to_shell_mapping(), gle_system_dynamics::gle_to_particle_mapping(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_shell_mapping(), simpar_methods::read_md_section(), integrator_utils::rescaled_vv_first(), thermostat_utils::setup_thermostat_info(), and velocity_verlet_control::velocity_verlet().

INTEGER,parameter,public input_constants::oe_gllb = 2

Definition at line 518 of file input_constants.f90.

Referenced by input_cp2k_dft::create_tddfpt_section(), and qs_tddfpt_module::orbital_eigenvalue_correction().

INTEGER,parameter,public input_constants::oe_lb = 1

Definition at line 518 of file input_constants.f90.

Referenced by input_cp2k_dft::create_tddfpt_section().

INTEGER,parameter,public input_constants::oe_none = 0

Definition at line 518 of file input_constants.f90.

Referenced by input_cp2k_dft::create_tddfpt_section().

INTEGER,parameter,public input_constants::oe_saop = 3

Definition at line 518 of file input_constants.f90.

Referenced by input_cp2k_dft::create_tddfpt_section().

INTEGER,parameter,public input_constants::oe_sic = 4

Definition at line 518 of file input_constants.f90.

Referenced by input_cp2k_dft::create_tddfpt_section().

INTEGER,parameter,public input_constants::op_loc_berry = 0

Definition at line 386 of file input_constants.f90.

Referenced by input_cp2k_dft::create_localize_section(), qs_loc_methods::qs_loc_driver(), qs_loc_utils::qs_loc_env_init(), and qs_loc_utils::read_loc_section().

INTEGER,parameter,public input_constants::op_loc_boys = 1

Definition at line 386 of file input_constants.f90.

Referenced by input_cp2k_dft::create_localize_section(), qs_loc_methods::qs_loc_driver(), and qs_loc_utils::read_loc_section().

INTEGER,parameter,public input_constants::op_loc_l1_norm = 3

Definition at line 386 of file input_constants.f90.

INTEGER,parameter,public input_constants::op_loc_pipek = 2

Definition at line 386 of file input_constants.f90.

Referenced by input_cp2k_dft::create_localize_section(), qs_loc_methods::qs_loc_driver(), and qs_loc_utils::qs_loc_env_init().

INTEGER,parameter,public input_constants::opt_force_matching = 1

Definition at line 34 of file input_constants.f90.

Referenced by optimize_input::parse_input(), and optimize_input::run_optimize_input().

INTEGER,parameter,public input_constants::opt_target_median = 457

Definition at line 742 of file input_constants.f90.

Referenced by input_cp2k_distribution::create_2d_mc_section(), and distribution_optimize::distribute_2d_monte_carlo().

INTEGER,parameter,public input_constants::opt_target_minimum = 456

Definition at line 742 of file input_constants.f90.

Referenced by input_cp2k_distribution::create_2d_mc_section().

INTEGER,parameter,public input_constants::orb_dx2 = 7

Definition at line 402 of file input_constants.f90.

Referenced by input_cp2k_dft::create_stm_section().

INTEGER,parameter,public input_constants::orb_dxy = 4

Definition at line 402 of file input_constants.f90.

Referenced by input_cp2k_dft::create_stm_section().

INTEGER,parameter,public input_constants::orb_dy2 = 8

Definition at line 402 of file input_constants.f90.

Referenced by input_cp2k_dft::create_stm_section().

INTEGER,parameter,public input_constants::orb_dyz = 5

Definition at line 402 of file input_constants.f90.

Referenced by input_cp2k_dft::create_stm_section().

INTEGER,parameter,public input_constants::orb_dz2 = 9

Definition at line 402 of file input_constants.f90.

Referenced by input_cp2k_dft::create_stm_section().

INTEGER,parameter,public input_constants::orb_dzx = 6

Definition at line 402 of file input_constants.f90.

Referenced by input_cp2k_dft::create_stm_section().

INTEGER,parameter,public input_constants::orb_px = 1

Definition at line 402 of file input_constants.f90.

Referenced by input_cp2k_dft::create_stm_section().

INTEGER,parameter,public input_constants::orb_py = 2

Definition at line 402 of file input_constants.f90.

Referenced by input_cp2k_dft::create_stm_section().

INTEGER,parameter,public input_constants::orb_pz = 3

Definition at line 402 of file input_constants.f90.

Referenced by input_cp2k_dft::create_stm_section().

INTEGER,parameter,public input_constants::orb_s = 0

Definition at line 402 of file input_constants.f90.

Referenced by input_cp2k_dft::create_stm_section().

INTEGER,parameter,public input_constants::ot_algo_irac = 2

Definition at line 427 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ot_section(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ot_algo_taylor_or_diag = 1

Definition at line 427 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ot_section(), qs_ot_types::ot_readwrite_input(), and scf_control_types::scf_c_read_parameters().

INTEGER,parameter,public input_constants::ot_chol_irac = 1

Definition at line 428 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ot_section(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ot_lwdn_irac = 3

Definition at line 428 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ot_section(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ot_mini_broyden = 4

Definition at line 426 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ot_section(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ot_mini_cg = 2

Definition at line 426 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ot_section(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ot_mini_diis = 3

Definition at line 426 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ot_section(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ot_mini_sd = 1

Definition at line 426 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ot_section(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ot_poly_irac = 2

Definition at line 428 of file input_constants.f90.

Referenced by input_cp2k_dft::create_ot_section(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ot_precond_full_all = 5

Definition at line 430 of file input_constants.f90.

Referenced by preconditioner::apply_preconditioner_dbcsr(), preconditioner::apply_preconditioner_fm(), input_cp2k_dft::create_davidson_section(), input_cp2k_properties_dft::create_linres_section(), input_cp2k_dft::create_ot_section(), qs_scf::init_scf_loop(), qs_linres_module::linres_init(), preconditioner::make_preconditioner(), qs_ot_types::ot_readwrite_input(), preconditioner::prepare_preconditioner(), preconditioner::restart_preconditioner(), and qs_scf_post_se::scf_post_calculation_se().

INTEGER,parameter,public input_constants::ot_precond_full_kinetic = 2

Definition at line 430 of file input_constants.f90.

Referenced by preconditioner::apply_preconditioner_dbcsr(), preconditioner::apply_preconditioner_fm(), xas_tp_scf::cls_prepare_states(), input_cp2k_properties_dft::create_linres_section(), input_cp2k_dft::create_ot_section(), qs_linres_module::linres_init(), preconditioner::make_preconditioner(), qs_ot_types::ot_readwrite_input(), preconditioner::prepare_preconditioner(), qs_ot_types::qs_ot_settings_init(), and preconditioner::restart_preconditioner().

INTEGER,parameter,public input_constants::ot_precond_full_single = 1

Definition at line 430 of file input_constants.f90.

Referenced by preconditioner::apply_preconditioner_dbcsr(), preconditioner::apply_preconditioner_fm(), input_cp2k_properties_dft::create_linres_section(), input_cp2k_dft::create_ot_section(), qs_scf::init_scf_loop(), qs_linres_module::linres_init(), preconditioner::make_preconditioner(), qs_ot_types::ot_readwrite_input(), and preconditioner::restart_preconditioner().

INTEGER,parameter,public input_constants::ot_precond_full_single_inverse = 6

Definition at line 430 of file input_constants.f90.

Referenced by preconditioner::apply_preconditioner_dbcsr(), preconditioner::apply_preconditioner_fm(), input_cp2k_dft::create_davidson_section(), input_cp2k_properties_dft::create_linres_section(), input_cp2k_dft::create_ot_section(), qs_scf::init_scf_loop(), qs_linres_module::linres_init(), preconditioner::make_preconditioner(), qs_ot_types::ot_readwrite_input(), preconditioner::prepare_preconditioner(), and preconditioner::restart_preconditioner().

INTEGER,parameter,public input_constants::ot_precond_none = 0

Definition at line 430 of file input_constants.f90.

Referenced by input_cp2k_dft::create_davidson_section(), input_cp2k_properties_dft::create_linres_section(), input_cp2k_dft::create_ot_section(), qs_scf::init_scf_loop(), qs_linres_module::linres_init(), qs_ot_types::ot_readwrite_input(), qs_p_env_methods::p_env_create(), preconditioner::prepare_preconditioner(), and preconditioner::restart_preconditioner().

INTEGER,parameter,public input_constants::ot_precond_s_inverse = 3

Definition at line 430 of file input_constants.f90.

Referenced by preconditioner::apply_preconditioner_dbcsr(), preconditioner::apply_preconditioner_fm(), input_cp2k_properties_dft::create_linres_section(), input_cp2k_dft::create_ot_section(), qs_scf::init_scf_loop(), qs_linres_module::linres_init(), preconditioner::make_preconditioner(), qs_ot_types::ot_readwrite_input(), and preconditioner::restart_preconditioner().

INTEGER,parameter,public input_constants::ot_precond_solver_default = 1

Definition at line 440 of file input_constants.f90.

Referenced by input_cp2k_dft::create_davidson_section(), input_cp2k_dft::create_ot_section(), preconditioner_types::init_preconditioner(), preconditioner::make_preconditioner(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ot_precond_solver_direct = 3

Definition at line 440 of file input_constants.f90.

Referenced by preconditioner::apply_preconditioner_dbcsr(), preconditioner::apply_preconditioner_fm(), input_cp2k_dft::create_davidson_section(), input_cp2k_dft::create_ot_section(), preconditioner::make_preconditioner(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ot_precond_solver_inv_chol = 2

Definition at line 440 of file input_constants.f90.

Referenced by preconditioner::apply_preconditioner_dbcsr(), preconditioner::apply_preconditioner_fm(), input_cp2k_dft::create_davidson_section(), input_cp2k_dft::create_ot_section(), preconditioner::make_preconditioner(), qs_ot_types::ot_readwrite_input(), and qs_ot_types::qs_ot_settings_init().

INTEGER,parameter,public input_constants::ot_precond_solver_sainv = 4

Definition at line 440 of file input_constants.f90.

Referenced by preconditioner::apply_preconditioner_dbcsr(), preconditioner::apply_preconditioner_fm(), input_cp2k_dft::create_davidson_section(), input_cp2k_dft::create_ot_section(), preconditioner::make_preconditioner(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::ot_precond_sparse_diag = 4

Definition at line 430 of file input_constants.f90.

Referenced by preconditioner::apply_preconditioner_dbcsr(), preconditioner::apply_preconditioner_fm(), input_cp2k_properties_dft::create_linres_section(), input_cp2k_dft::create_ot_section(), qs_scf::init_scf_loop(), qs_linres_module::linres_init(), preconditioner::make_preconditioner(), qs_ot_types::ot_readwrite_input(), and preconditioner::restart_preconditioner().

INTEGER,parameter,public input_constants::ot_precond_sparse_inverse = 9

Definition at line 430 of file input_constants.f90.

INTEGER,parameter,public input_constants::ot_precond_sparse_kinetic = 7

Definition at line 430 of file input_constants.f90.

Referenced by preconditioner::apply_preconditioner_dbcsr(), preconditioner::apply_preconditioner_fm(), input_cp2k_properties_dft::create_linres_section(), input_cp2k_dft::create_ot_section(), qs_linres_module::linres_init(), preconditioner::make_preconditioner(), qs_ot_types::ot_readwrite_input(), and preconditioner::restart_preconditioner().

INTEGER,parameter,public input_constants::ot_precond_sparse_kinetic_sainv = 8

Definition at line 430 of file input_constants.f90.

Referenced by preconditioner::apply_preconditioner_dbcsr(), preconditioner::apply_preconditioner_fm(), input_cp2k_dft::create_ot_section(), qs_linres_module::linres_init(), and qs_ot_types::ot_readwrite_input().

INTEGER,parameter,public input_constants::outer_scf_becke_constraint = 125

Definition at line 705 of file input_constants.f90.

Referenced by input_cp2k_dft::create_outer_scf_section(), qs_outer_scf::outer_loop_extrapolate(), qs_outer_scf::outer_loop_gradient(), qs_outer_scf::outer_loop_update_qs_env(), qs_outer_scf::outer_loop_variables_count(), and scf_control_types::scf_c_write_parameters().

INTEGER,parameter,public input_constants::outer_scf_ddapc_constraint = 123

Definition at line 705 of file input_constants.f90.

Referenced by input_cp2k_dft::create_outer_scf_section(), qs_outer_scf::outer_loop_extrapolate(), qs_outer_scf::outer_loop_gradient(), qs_outer_scf::outer_loop_update_qs_env(), qs_outer_scf::outer_loop_variables_count(), and scf_control_types::scf_c_write_parameters().

INTEGER,parameter,public input_constants::outer_scf_none = 127

Definition at line 705 of file input_constants.f90.

Referenced by input_cp2k_dft::create_outer_scf_section(), qs_outer_scf::outer_loop_extrapolate(), qs_outer_scf::outer_loop_gradient(), qs_outer_scf::outer_loop_update_qs_env(), qs_outer_scf::outer_loop_variables_count(), scf_control_types::scf_c_write_parameters(), and qs_scf::scf_env_do_scf().

INTEGER,parameter,public input_constants::outer_scf_optimizer_bisect = 1004

Definition at line 712 of file input_constants.f90.

Referenced by input_cp2k_dft::create_outer_scf_section(), qs_outer_scf::outer_loop_optimize(), and scf_control_types::scf_c_write_parameters().

INTEGER,parameter,public input_constants::outer_scf_optimizer_diis = 1002

Definition at line 712 of file input_constants.f90.

Referenced by input_cp2k_dft::create_outer_scf_section(), qs_outer_scf::outer_loop_optimize(), and scf_control_types::scf_c_write_parameters().

INTEGER,parameter,public input_constants::outer_scf_optimizer_none = 1003

Definition at line 712 of file input_constants.f90.

Referenced by input_cp2k_dft::create_outer_scf_section(), qs_outer_scf::outer_loop_optimize(), and scf_control_types::scf_c_write_parameters().

INTEGER,parameter,public input_constants::outer_scf_optimizer_sd = 1001

Definition at line 712 of file input_constants.f90.

Referenced by input_cp2k_dft::create_outer_scf_section(), qs_outer_scf::outer_loop_optimize(), and scf_control_types::scf_c_write_parameters().

INTEGER,parameter,public input_constants::outer_scf_s2_constraint = 124

Definition at line 705 of file input_constants.f90.

Referenced by input_cp2k_dft::create_outer_scf_section(), qs_outer_scf::outer_loop_extrapolate(), qs_outer_scf::outer_loop_gradient(), qs_outer_scf::outer_loop_update_qs_env(), qs_outer_scf::outer_loop_variables_count(), and scf_control_types::scf_c_write_parameters().

INTEGER,parameter,public input_constants::outer_scf_scp = 126

Definition at line 705 of file input_constants.f90.

Referenced by input_cp2k_dft::create_outer_scf_section(), qs_outer_scf::outer_loop_extrapolate(), qs_outer_scf::outer_loop_gradient(), qs_outer_scf::outer_loop_update_qs_env(), qs_outer_scf::outer_loop_variables_count(), scf_control_types::scf_c_write_parameters(), and qs_scf::scf_env_do_scf().

INTEGER,parameter,public input_constants::PERIODIC3D = 1000

Definition at line 553 of file input_constants.f90.

Referenced by pw_poisson_types::pw_green_create(), pw_poisson_methods::pw_poisson_check(), and pw_poisson_methods::pw_poisson_solve().

INTEGER,parameter,public input_constants::pint_run = 11

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), input_cp2k::create_global_section(), input_cp2k_restarts::update_force_eval(), input_cp2k_restarts::update_subsys_release(), and input_cp2k_restarts::write_binary_restart().

INTEGER,parameter,public input_constants::plane_def_atoms = 0

Definition at line 89 of file input_constants.f90.

Referenced by colvar_methods::colvar_read(), input_cp2k_colvar::create_colvar_a_pl_section(), and colvar_methods::plane_plane_angle_colvar().

INTEGER,parameter,public input_constants::plane_def_vec = 1

Definition at line 89 of file input_constants.f90.

Referenced by colvar_methods::colvar_read(), and input_cp2k_colvar::create_colvar_a_pl_section().

INTEGER,parameter,public input_constants::plus_u_lowdin = 1

Definition at line 813 of file input_constants.f90.

Referenced by input_cp2k_dft::create_dft_section(), qs_scf::init_scf_run(), and qs_scf::scf_env_check_i_alloc().

INTEGER,parameter,public input_constants::plus_u_mulliken = 2

Definition at line 813 of file input_constants.f90.

Referenced by input_cp2k_dft::create_dft_section().

INTEGER,parameter,public input_constants::plus_u_mulliken_charges = 3

Definition at line 813 of file input_constants.f90.

Referenced by input_cp2k_dft::create_dft_section().

INTEGER,parameter,public input_constants::pot_neb_fe = 1

Definition at line 183 of file input_constants.f90.

Referenced by input_cp2k_motion::create_band_section(), and neb_utils::neb_calc_energy_forces().

INTEGER,parameter,public input_constants::pot_neb_full = 0

Definition at line 183 of file input_constants.f90.

Referenced by input_cp2k_motion::create_band_section(), and neb_utils::neb_calc_energy_forces().

INTEGER,parameter,public input_constants::pot_neb_me = 2

Definition at line 183 of file input_constants.f90.

Referenced by input_cp2k_motion::create_band_section(), and neb_utils::neb_calc_energy_forces().

INTEGER,parameter,public input_constants::precond_spl3_1 = 2

Definition at line 546 of file input_constants.f90.

Referenced by input_cp2k_poisson::create_gspace_interp_section(), input_cp2k_dft::create_gspace_interp_section(), input_cp2k_dft::create_interp_section(), and input_cp2k_qmmm::create_qmmm_interp_section().

INTEGER,parameter,public input_constants::precond_spl3_2 = 4

Definition at line 546 of file input_constants.f90.

Referenced by input_cp2k_poisson::create_gspace_interp_section(), input_cp2k_dft::create_gspace_interp_section(), input_cp2k_dft::create_interp_section(), and input_cp2k_qmmm::create_qmmm_interp_section().

INTEGER,parameter,public input_constants::precond_spl3_3 = 5

Definition at line 546 of file input_constants.f90.

Referenced by input_cp2k_poisson::create_gspace_interp_section(), input_cp2k_dft::create_gspace_interp_section(), input_cp2k_dft::create_interp_section(), and input_cp2k_qmmm::create_qmmm_interp_section().

INTEGER,parameter,public input_constants::precond_spl3_aint = 1

Definition at line 546 of file input_constants.f90.

Referenced by input_cp2k_poisson::create_gspace_interp_section(), input_cp2k_dft::create_gspace_interp_section(), input_cp2k_dft::create_interp_section(), and input_cp2k_qmmm::create_qmmm_interp_section().

INTEGER,parameter,public input_constants::precond_spl3_aint2 = 3

Definition at line 546 of file input_constants.f90.

Referenced by input_cp2k_poisson::create_gspace_interp_section(), input_cp2k_dft::create_gspace_interp_section(), input_cp2k_dft::create_interp_section(), and input_cp2k_qmmm::create_qmmm_interp_section().

INTEGER,parameter,public input_constants::pulay_mix = 3

Definition at line 830 of file input_constants.f90.

Referenced by input_cp2k_dft::create_mixing_section(), and qs_scf::scf().

INTEGER,parameter,public input_constants::pw_dmc = 210

Definition at line 625 of file input_constants.f90.

Referenced by xc_perdew_wang::perdew_wang_info(), and xc_perdew_wang::perdew_wang_init().

INTEGER,parameter,public input_constants::pw_interp = 1

Definition at line 202 of file input_constants.f90.

Referenced by input_cp2k_dft::create_interp_section(), qs_collocate_density::density_rs2pw(), qs_collocate_density::density_rs2pw_basic(), and qs_integrate_potential::potential_pw2rs().

INTEGER,parameter,public input_constants::pw_orig = 209

Definition at line 625 of file input_constants.f90.

INTEGER,parameter,public input_constants::pw_vmc = 211

Definition at line 625 of file input_constants.f90.

INTEGER,parameter,public input_constants::pz_dmc = 213

Definition at line 629 of file input_constants.f90.

Referenced by xc_perdew_zunger::pz_info(), and xc_perdew_zunger::pz_init().

INTEGER,parameter,public input_constants::pz_orig = 212

Definition at line 629 of file input_constants.f90.

Referenced by input_cp2k_xc::create_xc_fun_section(), and xc_perdew86::p86_lda_eval().

INTEGER,parameter,public input_constants::pz_vmc = 214

Definition at line 629 of file input_constants.f90.

REAL(KIND=dp),parameter,public input_constants::RADIUS_QMMM_DEFAULT = 0.80_dp

Definition at line 51 of file input_constants.f90.

Referenced by input_cp2k_qmmm::create_qmmm_link_section(), input_cp2k_qmmm::create_qmmm_mm_kinds(), and qmmm_init::setup_qmmm_vars_qm().

INTEGER,parameter,public input_constants::ramp_env = 3

Definition at line 868 of file input_constants.f90.

Referenced by input_cp2k_dft::create_efield_section(), and cp_control_utils::read_efield_sections().

INTEGER,parameter,public input_constants::random_guess = 3

Definition at line 192 of file input_constants.f90.

Referenced by qs_initial_guess::calculate_first_density_matrix(), and input_cp2k_dft::create_scf_section().

INTEGER,parameter,public input_constants::real_time_propagation = 15

Definition at line 122 of file input_constants.f90.

Referenced by cp2k_runs::cp2k_run(), and input_cp2k::create_global_section().

INTEGER,parameter,public input_constants::reftraj_ensemble = 9

Definition at line 100 of file input_constants.f90.

Referenced by al_system_mapping::al_to_particle_mapping(), md_conserved_quantities::compute_conserved_quantity(), input_cp2k_motion::create_md_section(), csvr_system_mapping::csvr_to_particle_mapping(), csvr_system_mapping::csvr_to_shell_mapping(), gle_system_dynamics::gle_to_particle_mapping(), extended_system_mapping::nhc_to_particle_mapping(), extended_system_mapping::nhc_to_shell_mapping(), tamc_run::qs_tamc(), simpar_methods::read_md_section(), thermostat_utils::setup_thermostat_info(), md_vel_utils::setup_velocities(), and velocity_verlet_control::velocity_verlet().

INTEGER,parameter,public input_constants::rel_dkh = 1

Definition at line 535 of file input_constants.f90.

Referenced by input_cp2k_dft::create_relativistic_section().

INTEGER,parameter,public input_constants::rel_none = 0

Definition at line 535 of file input_constants.f90.

Referenced by input_cp2k_dft::create_relativistic_section(), and rel_control_types::rel_c_create().

INTEGER,parameter,public input_constants::rel_pot_erfc = 1

Definition at line 540 of file input_constants.f90.

Referenced by input_cp2k_dft::create_relativistic_section().

INTEGER,parameter,public input_constants::rel_pot_full = 0

Definition at line 540 of file input_constants.f90.

Referenced by input_cp2k_dft::create_relativistic_section().

INTEGER,parameter,public input_constants::rel_trans_atom = 2

Definition at line 537 of file input_constants.f90.

Referenced by input_cp2k_dft::create_relativistic_section().

INTEGER,parameter,public input_constants::rel_trans_full = 0

Definition at line 537 of file input_constants.f90.

Referenced by input_cp2k_dft::create_relativistic_section().

INTEGER,parameter,public input_constants::rel_trans_molecule = 1

Definition at line 537 of file input_constants.f90.

Referenced by input_cp2k_dft::create_relativistic_section().

INTEGER,parameter,public input_constants::restart_guess = 2

Definition at line 192 of file input_constants.f90.

Referenced by qs_initial_guess::calculate_first_density_matrix(), input_cp2k_dft::create_scf_section(), and qs_environment::qs_init_subsys().

INTEGER,parameter,public input_constants::ri_mp2_laplace = 9

Definition at line 894 of file input_constants.f90.

Referenced by input_cp2k_mp2::create_mp2_section().

INTEGER,parameter,public input_constants::ri_mp2_method_gpw = 7

Definition at line 894 of file input_constants.f90.

Referenced by input_cp2k_mp2::create_mp2_section().

INTEGER,parameter,public input_constants::ri_rpa_method_gpw = 8

Definition at line 894 of file input_constants.f90.

Referenced by input_cp2k_mp2::create_mp2_section().

INTEGER,parameter,public input_constants::rmsd_all = 0

Definition at line 92 of file input_constants.f90.

Referenced by colvar_methods::colvar_read(), input_cp2k_colvar::create_colvar_rmsd_section(), and input_cp2k_colvar::keywords_colvar_path().

INTEGER,parameter,public input_constants::rmsd_list = 1

Definition at line 92 of file input_constants.f90.

Referenced by colvar_methods::colvar_read(), input_cp2k_colvar::create_colvar_rmsd_section(), and input_cp2k_colvar::keywords_colvar_path().

INTEGER,parameter,public input_constants::rmsd_weightlist = 2

Definition at line 92 of file input_constants.f90.

Referenced by colvar_methods::colvar_read(), and input_cp2k_colvar::create_colvar_rmsd_section().

INTEGER,parameter,public input_constants::rsgrid_automatic = 2

Definition at line 255 of file input_constants.f90.

Referenced by input_cp2k_rsgrid::create_rsgrid_section(), realspace_grid_types::init_input_type(), and realspace_grid_types::rs_grid_create_descriptor().

INTEGER,parameter,public input_constants::rsgrid_distributed = 0

Definition at line 255 of file input_constants.f90.

Referenced by input_cp2k_rsgrid::create_rsgrid_section().

INTEGER,parameter,public input_constants::rsgrid_replicated = 1

Definition at line 255 of file input_constants.f90.

Referenced by input_cp2k_rsgrid::create_rsgrid_section().

INTEGER,parameter,public input_constants::sic_ad = 3

Definition at line 507 of file input_constants.f90.

Referenced by qs_ks_methods::calc_v_sic_rspace(), input_cp2k_dft::create_sic_section(), qs_vxc::qs_vxc_create(), qs_ks_methods::sum_up_and_integrate(), and cp_control_utils::write_dft_control().

INTEGER,parameter,public input_constants::sic_eo = 4

Definition at line 507 of file input_constants.f90.

Referenced by qs_ks_methods::calc_v_sic_rspace(), input_cp2k_dft::create_sic_section(), qs_ks_methods::sic_explicit_orbitals(), qs_ks_methods::sum_up_and_integrate(), and cp_control_utils::write_dft_control().

INTEGER,parameter,public input_constants::sic_list_all = 1

Definition at line 512 of file input_constants.f90.

Referenced by input_cp2k_dft::create_sic_section(), qs_ks_methods::sic_explicit_orbitals(), and cp_control_utils::write_dft_control().

INTEGER,parameter,public input_constants::sic_list_unpaired = 2

Definition at line 512 of file input_constants.f90.

Referenced by input_cp2k_dft::create_sic_section(), qs_ks_methods::sic_explicit_orbitals(), and cp_control_utils::write_dft_control().

INTEGER,parameter,public input_constants::sic_mauri_spz = 2

Definition at line 507 of file input_constants.f90.

Referenced by qs_ks_methods::calc_v_sic_rspace(), input_cp2k_dft::create_sic_section(), qs_ks_methods::sum_up_and_integrate(), and cp_control_utils::write_dft_control().

INTEGER,parameter,public input_constants::sic_mauri_us = 1

Definition at line 507 of file input_constants.f90.

Referenced by qs_ks_methods::calc_v_sic_rspace(), input_cp2k_dft::create_sic_section(), qs_ks_methods::sum_up_and_integrate(), and cp_control_utils::write_dft_control().

INTEGER,parameter,public input_constants::sic_none = 0

Definition at line 507 of file input_constants.f90.

Referenced by qs_ks_methods::calc_v_sic_rspace(), input_cp2k_dft::create_sic_section(), cp_control_utils::read_dft_control(), qs_ks_methods::sum_up_and_integrate(), and cp_control_utils::write_dft_control().

INTEGER,parameter,public input_constants::silent_print_level = 0

Definition at line 472 of file input_constants.f90.

Referenced by input_cp2k_atom::create_atom_print_section(), input_cp2k::create_global_section(), input_cp2k_vib::create_mode_selective_section(), input_cp2k_motion::create_motion_section(), input_cp2k_dft::create_print_bsse_section(), input_cp2k_dft::create_print_dft_section(), input_cp2k_mm::create_print_mm_section(), input_cp2k_qmmm::create_print_qmmm_section(), input_cp2k::create_test_section(), input_cp2k_mp2::create_wfc_gpw(), and environment::read_global_section().

INTEGER,parameter,public input_constants::slater = 4

Definition at line 151 of file input_constants.f90.

Referenced by input_cp2k_atom::atom_basis_section().

INTEGER,parameter,public input_constants::smear_energy_window = 1

Definition at line 824 of file input_constants.f90.

Referenced by input_cp2k_dft::create_smear_section(), scf_control_types::init_smear(), scf_control_types::scf_c_write_parameters(), and qs_mo_types::set_mo_occupation_1().

INTEGER,parameter,public input_constants::smear_fermi_dirac = 2

Definition at line 824 of file input_constants.f90.

Referenced by input_cp2k_dft::create_smear_section(), and scf_control_types::scf_c_write_parameters().

INTEGER,parameter,public input_constants::smear_list = 3

Definition at line 824 of file input_constants.f90.

Referenced by input_cp2k_dft::create_smear_section(), and scf_control_types::read_smear_section().

INTEGER,parameter,public input_constants::sparse_guess = 9

Definition at line 192 of file