db/df3/input__constants_8F_source.html

!--------------------------------------------------------------------------------------------------!

!   CP2K: A general program to perform molecular dynamics simulations                              !

!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !

!                                                                                                  !

!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !

!--------------------------------------------------------------------------------------------------!


! **************************************************************************************************

!> \brief collects all constants needed in input so that they can be used without

!>      circular dependencies

!> \par 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

!>      102025  M Puligheddu : added an enum for hfx_library

! **************************************************************************************************

MODULE input_constants


   USE kinds,                           ONLY: dp


   IMPLICIT NONE


   PRIVATE


   ! Tags for development/release versions


   INTEGER, PARAMETER, PUBLIC               :: id_development_version = 0, &

                                               id_release_version = 1


   ! Program Names


   INTEGER, PARAMETER, PUBLIC               :: do_atom = 1, &

                                               do_farming = 2, &

                                               do_test = 3, &

                                               do_cp2k = 4, &

                                               do_optimize_input = 5, &

                                               do_opt_basis = 6, &

                                               do_tree_mc = 7, &

                                               do_tree_mc_ana = 8, &

                                               do_swarm = 9


   INTEGER, PARAMETER, PUBLIC               :: opt_force_matching = 1


   INTEGER, PARAMETER, PUBLIC               :: do_full_density = 0, &

                                               do_spin_density = 1


   INTEGER, PARAMETER, PUBLIC               :: do_no_et = 0, &

                                               do_et_ddapc = 1

   ! Method Names

   INTEGER, PARAMETER, PUBLIC               :: do_qs = 1, &

                                               do_fist = 2, &

                                               do_qmmm = 3, &

                                               do_qmmmx = 4, &

                                               do_eip = 5, &

                                               do_mixed = 6, &

                                               do_embed = 7, &

                                               do_sirius = 8, &

                                               do_nnp = 9, &

                                               do_ipi = 10


   ! QMMM

   REAL(kind=dp), PARAMETER, PUBLIC         :: radius_qmmm_default = 0.80_dp, & ! Angstrom

                                               alpha_imomm_default = 1.38_dp, &

                                               charge_scale_factor = 1.00_dp

   ! BAND

   INTEGER, PARAMETER, PUBLIC               :: band_md_opt = 0, &

                                               band_diis_opt = 1


   INTEGER, PARAMETER, PUBLIC               :: do_band_cartesian = 0, &

                                               do_band_collective = 1


   ! Weight_types

   INTEGER, PARAMETER, PUBLIC               :: weight_type_unit = 0, &

                                               weight_type_mass = 1


   ! Diagonalization routines of the ScaLAPACK library


   INTEGER, PARAMETER, PUBLIC               :: do_diag_syevd = 1, &

                                               do_diag_syevx = 2


   ! initial matrix methods methods


   INTEGER, PARAMETER, PUBLIC               :: do_mat_random = 1, &

                                               do_mat_read = 2


   INTEGER, PARAMETER, PUBLIC               :: do_constr_none = 1, &

                                               do_constr_atomic = 2, &

                                               do_constr_molec = 3


   INTEGER, PARAMETER, PUBLIC               :: do_cell_cp2k = 1, &

                                               do_cell_cif = 2, &

                                               do_cell_xsc = 3, &

                                               do_cell_extxyz = 4, &

                                               do_cell_pdb = 5


   INTEGER, PARAMETER, PUBLIC               :: canonicalize_cell_auto = 0, &

                                               canonicalize_cell_true = 1, &

                                               canonicalize_cell_false = 2


   INTEGER, PARAMETER, PUBLIC               :: rmsd_all = 0, &

                                               rmsd_list = 1, &

                                               rmsd_weightlist = 2


   INTEGER, PARAMETER, PUBLIC               :: do_rep_interleaved = 0, &

                                               do_rep_blocked = 1


   ! MD Ensemble

   INTEGER, PARAMETER, PUBLIC               :: nve_ensemble = 1, &

                                               nvt_ensemble = 2, &

                                               npt_i_ensemble = 3, &

                                               npt_f_ensemble = 4, &

                                               nph_uniaxial_ensemble = 5, &

                                               nph_uniaxial_damped_ensemble = 6, &

                                               nph_ensemble = 7, &

                                               isokin_ensemble = 8, &

                                               reftraj_ensemble = 9, &

                                               langevin_ensemble = 10, &

                                               npe_f_ensemble = 11, &

                                               npe_i_ensemble = 12, &

                                               nvt_adiabatic_ensemble = 13, &

                                               npt_ia_ensemble = 14


   INTEGER, PARAMETER, PUBLIC               :: do_thermo_same_as_part = 100, &

                                               do_thermo_nose = 101, &

                                               do_thermo_csvr = 102, &

                                               do_thermo_gle = 103, &

                                               do_thermo_al = 104


   ! MD initialisation method


   INTEGER, PARAMETER, PUBLIC               :: md_init_default = 1, &

                                               md_init_vib = 2


   ! Run Types

   INTEGER, PARAMETER, PUBLIC               :: none_run = 1, &

                                               energy_run = 2, &

                                               energy_force_run = 3, &

                                               mol_dyn_run = 4, &

                                               geo_opt_run = 5, &

                                               mon_car_run = 6, &

                                               debug_run = 8, &

                                               bsse_run = 9, &

                                               linear_response_run = 10, &

                                               pint_run = 11, &

                                               vib_anal = 12, &

                                               do_band = 13, &

                                               cell_opt_run = 14, &

                                               real_time_propagation = 15, &

                                               ehrenfest = 16, &

                                               do_tamc = 17, &

                                               tree_mc_run = 18, &

                                               driver_run = 19, &

                                               negf_run = 20, &

                                               mimic_run = 21


   ! Run Types of Atom Code

   INTEGER, PARAMETER, PUBLIC               :: atom_no_run = 1, &

                                               atom_energy_run = 2, &

                                               atom_basis_run = 3, &

                                               atom_pseudo_run = 4


   ! Integral types in Atom Code


   INTEGER, PARAMETER, PUBLIC               :: do_analytic = 1, &

                                               do_semi_analytic = 2, &

                                               do_numeric = 3


   ! Basis set type for Atom Code

   INTEGER, PARAMETER, PUBLIC               :: gaussian = 1, &

                                               geometrical_gto = 2, &

                                               contracted_gto = 3, &

                                               slater = 4, &

                                               numerical = 5

   ! Method type for Atom Code

   INTEGER, PARAMETER, PUBLIC               :: do_rks_atom = 1, &

                                               do_uks_atom = 2, &

                                               do_rhf_atom = 3, &

                                               do_uhf_atom = 4, &

                                               do_rohf_atom = 5

   ! Relativistic correction for Atom Code

   INTEGER, PARAMETER, PUBLIC               :: do_nonrel_atom = 100, &

                                               do_zoramp_atom = 101, &

                                               do_sczoramp_atom = 102, &

                                               do_dkh0_atom = 110, &

                                               do_dkh1_atom = 111, &

                                               do_dkh2_atom = 112, &

                                               do_dkh3_atom = 113


   ! Pseudopotential type for Atom Code

   INTEGER, PARAMETER, PUBLIC               :: no_pseudo = 0, &

                                               gth_pseudo = 1, &

                                               upf_pseudo = 2, &

                                               ecp_pseudo = 3, &

                                               sgp_pseudo = 4

   ! Confinement type for Atom Code

   INTEGER, PARAMETER, PUBLIC               :: no_conf = 0, &

                                               poly_conf = 1, &

                                               barrier_conf = 2

   ! BAND


   INTEGER, PARAMETER, PUBLIC               :: do_b_neb = 0, &

                                               do_it_neb = 1, &

                                               do_ci_neb = 2, &

                                               do_d_neb = 3, &

                                               do_sm = 4, &

                                               do_eb = 5


   INTEGER, PARAMETER, PUBLIC               :: pot_neb_full = 0, &

                                               pot_neb_fe = 1, &

                                               pot_neb_me = 2


   INTEGER, PARAMETER, PUBLIC               :: cholesky_off = 0, &

                                               cholesky_reduce = 1, &

                                               cholesky_restore = 2, &

                                               cholesky_inverse = 3, &

                                               cholesky_dbcsr = 4


   INTEGER, PARAMETER, PUBLIC               :: atomic_guess = 1, &

                                               restart_guess = 2, &

                                               random_guess = 3, &

                                               core_guess = 4, &

                                               history_guess = 5, &

                                               no_guess = 6, &

                                               mopac_guess = 7, &

                                               sparse_guess = 8, &

                                               almo_scf_guess = 9, &

                                               molecular_guess = 10, &

                                               eht_guess = 11


   ! Projection formulas for the maximum overlap method


   INTEGER, PARAMETER, PUBLIC               :: momproj_norm = 0, &

                                               momproj_sum = 1


   ! Type of the MOM method

   INTEGER, PARAMETER, PUBLIC               :: momtype_mom = 0, &

                                               momtype_imom = 1


   INTEGER, PARAMETER, PUBLIC               :: almo_frz_none = 0, &

                                               almo_frz_isolated = 1, &

                                               almo_frz_crystal = 2, &

                                               almo_frz_both = 3


   INTEGER, PARAMETER, PUBLIC               :: do_gapw_gcs = 1, &

                                               do_gapw_gct = 2, &

                                               do_gapw_log = 3


   INTEGER, PARAMETER, PUBLIC               :: gapw_1c_orb = 1000, &

                                               gapw_1c_small = 1002, &

                                               gapw_1c_medium = 1003, &

                                               gapw_1c_large = 1004, &

                                               gapw_1c_very_large = 1005


   INTEGER, PARAMETER, PUBLIC               :: do_pwgrid_spherical = 1, &

                                               do_pwgrid_ns_fullspace = 2, &

                                               do_pwgrid_ns_halfspace = 3


   INTEGER, PARAMETER, PUBLIC               :: wfi_use_guess_method_nr = 0, &

                                               wfi_use_prev_p_method_nr = 1, &

                                               wfi_use_prev_rho_r_method_nr = 2, &

                                               wfi_linear_wf_method_nr = 3, &

                                               wfi_linear_p_method_nr = 4, &

                                               wfi_linear_ps_method_nr = 5, &

                                               wfi_use_prev_wf_method_nr = 6, &

                                               wfi_ps_method_nr = 7, &

                                               wfi_frozen_method_nr = 8, &

                                               wfi_aspc_nr = 9, &

                                               wfi_gext_proj_nr = 10, &

                                               wfi_gext_proj_qtr_nr = 11


   INTEGER, PARAMETER, PUBLIC               :: do_method_undef = 0, &

                                               do_method_gapw = 1, &

                                               do_method_gapw_xc = 2, &

                                               do_method_gpw = 3, &

                                               do_method_lrigpw = 4, &

                                               do_method_rigpw = 5, &

                                               do_method_mndo = 7, &

                                               do_method_am1 = 8, &

                                               do_method_pm3 = 9, &

                                               do_method_pm6 = 10, &

                                               do_method_mndod = 11, &

                                               do_method_pdg = 12, &

                                               do_method_rm1 = 13, &

                                               do_method_dftb = 14, &

                                               do_method_pchg = 15, &

                                               do_method_pnnl = 16, &

                                               do_method_ofgpw = 17, &

                                               do_method_pm6fm = 18, &

                                               do_method_pw = 19, &

                                               do_method_xtb = 20


   INTEGER, PARAMETER, PUBLIC               :: do_multipole_section_on = 0, &

                                               do_multipole_section_off = 1


   INTEGER, PARAMETER, PUBLIC               :: do_ppl_analytic = 0, &

                                               do_ppl_grid = 1


   INTEGER, PARAMETER, PUBLIC               :: do_se_is_kdso = 0, &

                                               do_se_is_kdso_d = 1, &

                                               do_se_is_slater = 2


   INTEGER, PARAMETER, PUBLIC               :: do_se_lr_none = 0, &

                                               do_se_lr_ewald = 1, &

                                               do_se_lr_ewald_r3 = 2, &

                                               do_se_lr_ewald_gks = 3


   INTEGER, PARAMETER, PUBLIC               :: do_par_atom = 0, &

                                               do_par_grid = 1


   INTEGER, PARAMETER, PUBLIC               :: do_qmmm_center_every_step = 0, &

                                               do_qmmm_center_setup_only = 1, &

                                               do_qmmm_center_never = 2


   INTEGER, PARAMETER, PUBLIC                    :: do_qmmm_center_max_minus_min = 0, &

                                                    do_qmmm_center_pbc_aware = 1


   ! Thermostats

   INTEGER, PARAMETER, PUBLIC               :: do_thermo_no_communication = 0, &

                                               do_thermo_communication = 1, &

                                               do_thermo_only_master = 2


   ! pint coordinate transformations


   INTEGER, PARAMETER, PUBLIC               :: transformation_normal = 1, &

                                               transformation_stage = 2


   ! pint propagator mode

   INTEGER, PARAMETER, PUBLIC               :: propagator_pimd = 1, &

                                               propagator_rpmd = 2, &

                                               propagator_cmd = 3, &

                                               propagator_bcmd = 4

   ! pint propagator mode

   INTEGER, PARAMETER, PUBLIC               :: integrate_numeric = 1, &

                                               integrate_exact = 2


   ! piglet S-matrix initialisations


   INTEGER, PARAMETER, PUBLIC               :: matrix_init_cholesky = 1, &

                                               matrix_init_diagonal = 2


   ! helium pbc unit cell shapes

   INTEGER, PARAMETER, PUBLIC               :: helium_cell_shape_none = 0, &

                                               helium_cell_shape_cube = 1, &

                                               helium_cell_shape_octahedron = 2


   ! helium-solute interaction potentials

   INTEGER, PARAMETER, PUBLIC               :: helium_solute_intpot_none = 0, &

                                               helium_solute_intpot_mwater = 1, &

                                               helium_solute_intpot_ch5 = 2, &

                                               helium_solute_intpot_runner_io = 3, &

                                               helium_solute_intpot_nnp = 4, &

                                               helium_solute_intpot_cubetable = 5


   ! helium force selection


   INTEGER, PARAMETER, PUBLIC               :: helium_forces_average = 0, &

                                               helium_forces_last = 1


   ! superfluid density, estimators


   INTEGER, PARAMETER, PUBLIC               :: estimator_none = 1, &

                                               estimator_parea = 2, &

                                               estimator_wnumber = 3, &

                                               estimator_pcycle = 4, &

                                               estimator_weighted = 5, &

                                               estimator_normalization = 6


   ! superfluid density, denominator selector

   INTEGER, PARAMETER, PUBLIC               :: denominator_unity = 1, &

                                               denominator_natoms = 2, &

                                               denominator_inertia = 3, &

                                               denominator_rperp2 = 4


   ! helium-sampling algorithms


   INTEGER, PARAMETER, PUBLIC               :: helium_sampling_ceperley = 0, &

                                               helium_sampling_worm = 1


   ! distribution types for sampling path lengths

   INTEGER, PARAMETER, PUBLIC               :: helium_mdist_singlev = 1, &

                                               helium_mdist_uniform = 2, &

                                               helium_mdist_linear = 3, &

                                               helium_mdist_quadratic = 4, &

                                               helium_mdist_exponential = 5, &

                                               helium_mdist_gaussian = 6


   INTEGER, PARAMETER, PUBLIC               :: perm_plain = 1, &

                                               perm_cycle = 2


   ! Free Energy methods

   INTEGER, PARAMETER, PUBLIC               :: do_fe_meta = 0, &

                                               do_fe_ui = 1, &

                                               do_fe_ac = 2


   INTEGER, PARAMETER, PUBLIC               :: do_wall_none = 0, &

                                               do_wall_reflective = 1, &

                                               do_wall_quadratic = 2, &

                                               do_wall_quartic = 3, &

                                               do_wall_gaussian = 4


   INTEGER, PARAMETER, PUBLIC               :: do_wall_p = 0, &

                                               do_wall_m = 1

   ! Output formats


   INTEGER, PARAMETER, PUBLIC               :: dump_atomic = 1, &

                                               dump_xmol = 2, &

                                               dump_dcd = 3, &

                                               dump_pdb = 4, &

                                               dump_dcd_aligned_cell = 5, &

                                               dump_extxyz = 6


   INTEGER, PARAMETER, PUBLIC               :: fmt_id_xyz = 1, &

                                               fmt_id_pdb = 2


   INTEGER, PARAMETER, PUBLIC               :: do_qmmm_none = 0, &

                                               do_qmmm_coulomb = 1, &

                                               do_qmmm_gauss = 2, &

                                               do_qmmm_swave = 3, &

                                               do_qmmm_pcharge = 4, &

                                               do_qmmm_link_imomm = 1, &

                                               do_qmmm_link_gho = 2, &

                                               do_qmmm_link_pseudo = 3, &

                                               do_qmmm_center_none = 0, &

                                               do_qmmm_center_grid = 1, &

                                               do_qmmm_wall_none = 0, &

                                               do_qmmm_wall_reflective = 1, &

                                               do_qmmm_wall_quadratic = 2, &

                                               do_qmmm_image_calcmatrix = 0, &

                                               do_qmmm_image_iter = 1


   INTEGER, PARAMETER, PUBLIC               :: calc_always = 0, &

                                               calc_once = 1, &

                                               calc_once_done = 2


   INTEGER, PARAMETER, PUBLIC               :: do_fm_mom_conserv_none = 0, &

                                               do_fm_mom_conserv_equal_f = 1, &

                                               do_fm_mom_conserv_equal_a = 2


   INTEGER, PARAMETER, PUBLIC               :: do_fm_mom_conserv_core = 0, &

                                               do_fm_mom_conserv_qm = 1, &

                                               do_fm_mom_conserv_buffer = 2


   INTEGER, PARAMETER, PUBLIC               :: do_region_global = 0, &

                                               do_region_molecule = 1, &

                                               do_region_massive = 2, &

                                               do_region_none = 3, &

                                               do_region_defined = 4, &

                                               do_region_thermal = 5, &

                                               do_bondparm_covalent = 0, &

                                               do_bondparm_vdw = 1, &

                                               do_skip_11 = 0, &

                                               do_skip_12 = 1, &

                                               do_skip_13 = 2, &

                                               do_skip_14 = 3, &

                                               do_conn_psf = 1, &

                                               do_conn_psf_u = 2, &

                                               do_conn_generate = 3, &

                                               do_conn_off = 4, &

                                               do_conn_mol_set = 5, &

                                               do_conn_g87 = 6, &

                                               do_conn_g96 = 7, &

                                               do_conn_amb7 = 8, &

                                               do_conn_user = 9, &

                                               do_coord_off = 0, &

                                               do_coord_pdb = 1, &

                                               do_coord_xyz = 2, &

                                               do_coord_g96 = 3, &

                                               do_coord_crd = 4, &

                                               do_coord_cif = 5, &

                                               do_coord_xtl = 6, &

                                               do_coord_cp2k = 7


   INTEGER, PARAMETER, PUBLIC               :: do_stress_none = 0, &

                                               do_stress_analytical = 1, &

                                               do_stress_numerical = 2, &

                                               do_stress_diagonal_anal = 3, &

                                               do_stress_diagonal_numer = 4


   INTEGER, PARAMETER, PUBLIC               :: do_mc_traditional = 0, &

                                               do_mc_gemc_nvt = 1, &

                                               do_mc_gemc_npt = 2, &

                                               do_mc_virial = 3


   INTEGER, PARAMETER, PUBLIC               :: do_loc_none = 0, &

                                               do_loc_jacobi = 1, &

                                               do_loc_crazy = 2, &

                                               do_loc_direct = 3, &

                                               do_loc_l1_norm_sd = 4, &

                                               do_loc_scdm = 5, &

                                               do_loc_gapo = 6, &

                                               do_loc_cs = 7


   INTEGER, PARAMETER, PUBLIC               :: do_loc_cpo_atomic = 0, &

                                               do_loc_cpo_restart = 1, &

                                               do_loc_cpo_random = 2


   INTEGER, PARAMETER, PUBLIC               :: do_loc_cpo_space_wan = 0, &

                                               do_loc_cpo_space_nmo = 1


   INTEGER, PARAMETER, PUBLIC               :: do_loc_min = 0, &

                                               do_loc_max = 1, &

                                               op_loc_berry = 0, &

                                               op_loc_boys = 1, &

                                               op_loc_pipek = 2, &

                                               op_loc_l1_norm = 3, &

                                               state_loc_all = 0, &

                                               state_loc_range = 1, &

                                               state_loc_list = 2, &

                                               energy_loc_range = 3, &

                                               state_loc_none = 4, &

                                               state_loc_mixed = 5


   INTEGER, PARAMETER, PUBLIC               :: do_loc_homo = 0, &

                                               do_loc_lumo = 1, &

                                               do_loc_both = 2, &

                                               do_loc_mixed = 3


   INTEGER, PARAMETER, PUBLIC               :: orb_s = 0, &

                                               orb_px = 1, &

                                               orb_py = 2, &

                                               orb_pz = 3, &

                                               orb_dxy = 4, &

                                               orb_dyz = 5, &

                                               orb_dzx = 6, &

                                               orb_dx2 = 7, &

                                               orb_dy2 = 8, &

                                               orb_dz2 = 9


   INTEGER, PARAMETER, PUBLIC               :: use_mom_ref_com = 0, &

                                               use_mom_ref_coac = 1, &

                                               use_mom_ref_user = 2, &

                                               use_mom_ref_zero = 3


   INTEGER, PARAMETER, PUBLIC               :: current_gauge_r = 1, &

                                               current_gauge_r_and_step_func = 2, &

                                               current_gauge_atom = 3, &

                                               current_orb_center_wannier = 1, &

                                               current_orb_center_common = 2, &

                                               current_orb_center_atom = 3, &

                                               current_orb_center_box = 4


   INTEGER, PARAMETER, PUBLIC               :: ot_mini_sd = 1, ot_mini_cg = 2, ot_mini_diis = 3, ot_mini_broyden = 4

   INTEGER, PARAMETER, PUBLIC               :: ot_algo_taylor_or_diag = 1, ot_algo_irac = 2

   INTEGER, PARAMETER, PUBLIC               :: ot_chol_irac = 1, ot_poly_irac = 2, ot_lwdn_irac = 3

   INTEGER, PARAMETER, PUBLIC               :: ls_none = 1, ls_2pnt = 2, ls_3pnt = 3, ls_gold = 4, ls_fit = 5, &

                                               ls_adapt = 6

   INTEGER, PARAMETER, PUBLIC               :: ot_precond_none = 0, &

                                               ot_precond_full_single = 1, &

                                               ot_precond_full_kinetic = 2, &

                                               ot_precond_s_inverse = 3, &

                                               ot_precond_full_all = 5, &

                                               ot_precond_full_single_inverse = 6, &

                                               precond_mlp = 7


   INTEGER, PARAMETER, PUBLIC               :: ot_precond_solver_default = 1, &

                                               ot_precond_solver_inv_chol = 2, &

                                               ot_precond_solver_direct = 3, &

                                               ot_precond_solver_update = 4


   INTEGER, PARAMETER, PUBLIC               :: diag_standard = 1, &

                                               diag_ot = 2, &

                                               diag_block_krylov = 3, &

                                               diag_block_davidson = 4, &

                                               diag_filter_matrix = 5


   INTEGER, PARAMETER, PUBLIC               :: default_lbfgs_method_id = 1, &

                                               default_bfgs_method_id = 2, &

                                               default_cg_method_id = 3


   INTEGER, PARAMETER, PUBLIC               :: default_minimization_method_id = 1, &

                                               default_ts_method_id = 2, &

                                               default_cell_method_id = 3, &

                                               default_shellcore_method_id = 4


   INTEGER, PARAMETER, PUBLIC               :: none_ts_method_id = 0, &

                                               default_dimer_method_id = 1


   INTEGER, PARAMETER, PUBLIC               :: dimer_init_random = 0, &

                                               dimer_init_molden = 1


   INTEGER, PARAMETER, PUBLIC               :: do_first_rotation_step = 0, &

                                               do_second_rotation_step = 1, &

                                               do_third_rotation_step = 2


   ! See variable "iprint" in src/motion/cp_lbfgs.F for explanation

   INTEGER, PARAMETER, PUBLIC               :: silent_lbfgs = 0, &

                                               low_lbfgs = 1, &

                                               medium_lbfgs = 99, &

                                               high_lbfgs = 100, &

                                               debug_lbfgs = 101


   INTEGER, PARAMETER, PUBLIC               :: xc_funct_no_shortcut = 0, &

                                               xc_funct_blyp = 1, &

                                               xc_funct_pade = 2, &

                                               xc_funct_pbe = 3, &

                                               xc_funct_tpss = 4, &

                                               xc_funct_hcth120 = 5, &

                                               xc_funct_olyp = 6, &

                                               xc_funct_bp = 7, &

                                               xc_none = 8, &

                                               xc_funct_xwpbe = 9, &

                                               xc_funct_b3lyp = 10, &

                                               xc_funct_pbe0 = 11, &

                                               xc_funct_beefvdw = 12

   INTEGER, PARAMETER, PUBLIC               :: fxc_none = 0, &

                                               fxc_funct_pade = 1, &

                                               fxc_funct_lda = 2, &

                                               fxc_funct_gga = 3

   INTEGER, PARAMETER, PUBLIC               :: sic_none = 0, &

                                               sic_mauri_us = 1, &

                                               sic_mauri_spz = 2, &

                                               sic_ad = 3, &

                                               sic_eo = 4


   INTEGER, PARAMETER, PUBLIC               :: sic_list_all = 1, &

                                               sic_list_unpaired = 2


   INTEGER, PARAMETER, PUBLIC               :: tddfpt_singlet = 0, &

                                               tddfpt_triplet = 1, &

                                               tddfpt_spin_cons = 2, &

                                               tddfpt_spin_flip = 3


   INTEGER, PARAMETER, PUBLIC               :: tddfpt_lanczos = 0, &

                                               tddfpt_davidson = 1

   INTEGER, PARAMETER, PUBLIC               :: tddfpt_kernel_none = 2, &

                                               tddfpt_kernel_full = 1, &

                                               tddfpt_kernel_stda = 0


   INTEGER, PARAMETER, PUBLIC               :: no_sf_tddfpt = 0, &

                                               tddfpt_sf_col = 1, &

                                               tddfpt_sf_noncol = 2


   INTEGER, PARAMETER, PUBLIC               :: oe_none = 0, &

                                               oe_lb = 1, &

                                               oe_gllb = 2, &

                                               oe_saop = 3, &

                                               oe_sic = 44, &

                                               oe_shift = 4


   INTEGER, PARAMETER, PUBLIC               :: no_excitations = 0, &

                                               tddfpt_excitations = 1


   INTEGER, PARAMETER, PUBLIC               :: xc_vdw_fun_none = 100, &

                                               xc_vdw_fun_pairpot = 101, &

                                               xc_vdw_fun_nonloc = 102


   INTEGER, PARAMETER, PUBLIC               :: vdw_pairpot_dftd2 = 1, &

                                               vdw_pairpot_dftd3 = 2, &

                                               vdw_pairpot_dftd3bj = 3, &

                                               vdw_pairpot_dftd4 = 4


   INTEGER, PARAMETER, PUBLIC               :: vdw_nl_drsll = 1, &

                                               vdw_nl_lmkll = 2, &

                                               vdw_nl_rvv10 = 3


   ! Input constants for relativistic calculations

   INTEGER, PARAMETER, PUBLIC               :: rel_none = 0, &

                                               rel_dkh = 1, &

                                               rel_zora = 2

   INTEGER, PARAMETER, PUBLIC               :: rel_zora_full = 100, &

                                               rel_zora_mp = 101, &

                                               rel_sczora_mp = 102

   INTEGER, PARAMETER, PUBLIC               :: rel_trans_full = 0, &

                                               rel_trans_molecule = 1, &

                                               rel_trans_atom = 2

   INTEGER, PARAMETER, PUBLIC               :: rel_pot_full = 0, &

                                               rel_pot_erfc = 1


   INTEGER, PARAMETER, PUBLIC               :: do_add = 1, &

                                               do_remove = 2


   INTEGER, PARAMETER, PUBLIC               :: xc_pot_energy_none = 0, &

                                               xc_pot_energy_xc_functional = 1, &

                                               xc_pot_energy_sum_eigenvalues = 2


   INTEGER, PARAMETER, PUBLIC               :: xc_pot_none = 1000, &

                                               xc_pot_saop = 1001


   INTEGER, PARAMETER, PUBLIC               :: xtb_vdw_type_none = 0, &

                                               xtb_vdw_type_d3 = 1, &

                                               xtb_vdw_type_d4 = 2


   ! Hirshfeld partitioning

   INTEGER, PARAMETER, PUBLIC               :: shape_function_gaussian = 1, &

                                               shape_function_density = 2


   INTEGER, PARAMETER, PUBLIC               :: ref_charge_atomic = 100, &

                                               ref_charge_mulliken = 200


   INTEGER, PARAMETER, PUBLIC               :: radius_covalent = 10, &

                                               radius_user = 11, &

                                               radius_single = 12, &

                                               radius_vdw = 13, &

                                               radius_default = 14


   ! Voronoi integration

   INTEGER, PARAMETER, PUBLIC               :: voro_radii_unity = 100, &

                                               voro_radii_vdw = 101, &

                                               voro_radii_cov = 102, &

                                               voro_radii_user = 103


   ! BQB Format

   INTEGER, PARAMETER, PUBLIC               :: bqb_opt_off = 100, &

                                               bqb_opt_quick = 101, &

                                               bqb_opt_normal = 102, &

                                               bqb_opt_patient = 103, &

                                               bqb_opt_exhaustive = 104


   ! MAO

   INTEGER, PARAMETER, PUBLIC               :: mao_basis_orb = 2000, &

                                               mao_basis_prim = 2001, &

                                               mao_basis_ext = 2002


   ! IAO

   INTEGER, PARAMETER, PUBLIC               :: do_iaoloc_pm2 = 100, &

                                               do_iaoloc_pm4 = 200, &

                                               do_iaoloc_l1 = 300, &

                                               do_iaoloc_enone = 1000, &

                                               do_iaoloc_energy = 1001, &

                                               do_iaoloc_occ = 1002


   ! X-Ray spectra Calculation

   INTEGER, PARAMETER, PUBLIC               :: xas_none = 0, &

                                               xas_tp_hh = 1, &

                                               xas_tp_fh = 2, &

                                               xes_tp_val = 3, &

                                               xas_tp_xhh = 4, &

                                               xas_tp_xfh = 5, &

                                               xas_dscf = 6, &

                                               xas_tp_flex = 7

   INTEGER, PARAMETER, PUBLIC               :: xas_not_excited = 0, &

                                               xas_1s_type = 1, &

                                               xas_2s_type = 2, &

                                               xas_2p_type = 3, &

                                               xas_3s_type = 4, &

                                               xas_3p_type = 5, &

                                               xas_3d_type = 6, &

                                               xas_4s_type = 7, &

                                               xas_4p_type = 8, &

                                               xas_4d_type = 9, &

                                               xas_4f_type = 10


   INTEGER, PARAMETER, PUBLIC               :: xas_dip_len = 1, &

                                               xas_dip_vel = 2


   INTEGER, PARAMETER, PUBLIC               :: xas_scf_default = 0, &

                                               xas_scf_general = 1


   ! Time-dependent XAS


   INTEGER, PARAMETER, PUBLIC               :: xas_tdp_by_index = 1, &

                                               xas_tdp_by_kind = 2, &

                                               xas_tdp_roks = 1, &

                                               xas_tdp_uks = 2


   ! Form of dipole operator for TDDFPT oscillator strength calculation


   INTEGER, PARAMETER, PUBLIC               :: tddfpt_dipole_berry = 1, &

                                               tddfpt_dipole_length = 2, &

                                               tddfpt_dipole_velocity = 3, &

                                               tddfpt_dipole_velocity_old = 4, &

                                               tddfpt_dipole_scf_moment = 5


   ! XC Kernel derivative methods for forces

   INTEGER, PARAMETER, PUBLIC               :: xc_kernel_method_best = 100, &

                                               xc_kernel_method_analytic = 101, &

                                               xc_kernel_method_numeric = 102


   ! Linear Response for properties

   INTEGER, PARAMETER, PUBLIC               :: lr_none = 0, &

                                               lr_chemshift = 1, &

                                               lr_gtensor = 2, &

                                               lr_current = 3


   ! EIP models


   INTEGER, PARAMETER, PUBLIC               :: use_bazant_eip = 1, &

                                               use_lenosky_eip = 2, &

                                               use_stillinger_weber_eip = 3, &

                                               use_tersoff_eip = 4


   ! ddapc restraint forms

   INTEGER, PARAMETER, PUBLIC               :: do_ddapc_restraint = 773, &

                                               do_ddapc_constraint = 774


   ! outer scf types

   INTEGER, PARAMETER, PUBLIC               :: outer_scf_ddapc_constraint = 123, &

                                               outer_scf_s2_constraint = 124, &

                                               outer_scf_becke_constraint = 125, &

                                               outer_scf_none = 126, &

                                               outer_scf_basis_center_opt = 127, &

                                               outer_scf_cdft_constraint = 128, &

                                               outer_scf_hirshfeld_constraint = 129


   ! outer scf optimizers

   INTEGER, PARAMETER, PUBLIC               :: outer_scf_optimizer_sd = 1001, &

                                               outer_scf_optimizer_diis = 1002, &

                                               outer_scf_optimizer_none = 1003, &

                                               outer_scf_optimizer_bisect = 1004, &

                                               outer_scf_optimizer_broyden = 1005, &

                                               outer_scf_optimizer_newton = 1006, &

                                               outer_scf_optimizer_secant = 1007, &

                                               outer_scf_optimizer_newton_ls = 1008


   ! outer scf broyden optimizer types


   INTEGER, PARAMETER, PUBLIC               :: broyden_type_1 = 1101, &

                                               broyden_type_1_explicit = 1102, &

                                               broyden_type_2 = 1103, &

                                               broyden_type_2_explicit = 1104, &

                                               broyden_type_1_ls = 1105, &

                                               broyden_type_1_explicit_ls = 1106, &

                                               broyden_type_2_ls = 1107, &

                                               broyden_type_2_explicit_ls = 1108


   ! finite difference types for calculation of inverse jacobian


   INTEGER, PARAMETER, PUBLIC               :: jacobian_fd1 = 1, &

                                               jacobian_fd1_backward = 2, &

                                               jacobian_fd2 = 3, &

                                               jacobian_fd2_backward = 4, &

                                               jacobian_fd1_central = 5


   ! s2 restraint forms

   INTEGER, PARAMETER, PUBLIC               :: do_s2_restraint = 872, &

                                               do_s2_constraint = 873


   ! Becke cutoff schemes

   INTEGER, PARAMETER, PUBLIC               :: becke_cutoff_global = 790, &

                                               becke_cutoff_element = 791


   ! CDFT constraint and control types

   INTEGER, PARAMETER, PUBLIC               :: ot2cdft = 101, &

                                               cdft2ot = 102


   ! CDFT constraint type definitions

   INTEGER, PARAMETER, PUBLIC               :: cdft_charge_constraint = 820, &

                                               cdft_magnetization_constraint = 821, &

                                               cdft_alpha_constraint = 822, &

                                               cdft_beta_constraint = 823


   ! Mixed CDFT calculation run types

   INTEGER, PARAMETER, PUBLIC               :: mixed_cdft_serial = 90, &

                                               mixed_cdft_parallel_nobuild = 91, &

                                               mixed_cdft_parallel = 92


   ! ROKS schemes


   INTEGER, PARAMETER, PUBLIC               :: general_roks = 1, &

                                               high_spin_roks = 2


   ! mixing of force envs

   INTEGER, PARAMETER, PUBLIC               :: mix_linear_combination = 701, &

                                               mix_minimum = 702, &

                                               mix_coupled = 703, &

                                               mix_restrained = 704, &

                                               mix_generic = 705, &

                                               mix_mymix = 706, &

                                               mix_cdft = 707


   ! cost models for distribution 2d


   INTEGER, PARAMETER, PUBLIC               :: model_block_count = 453, &

                                               model_block_surface = 454, &

                                               model_block_lmax = 455


   ! clustering methods

   INTEGER, PARAMETER, PUBLIC               :: clustering_none = 0, &

                                               clustering_box = 1, &

                                               clustering_h_on_heavier = 2, &

                                               clustering_small_on_larger = 3


   ! HFX potential type (ri_default for RI but used with potentials)


   INTEGER, PARAMETER, PUBLIC               :: do_potential_coulomb = 1, &

                                               do_potential_short = 2, &

                                               do_potential_long = 3, &

                                               do_potential_mix_cl = 4, &

                                               do_potential_gaussian = 5, &

                                               do_potential_mix_lg = 6, &

                                               do_potential_id = 7, &

                                               do_potential_truncated = 8, &

                                               do_potential_mix_cl_trunc = 9, &

                                               do_potential_tshpsc = 1009, &

                                               ri_default = 10001


   ! HFX periodic number of shells

   INTEGER, PARAMETER, PUBLIC               :: do_hfx_auto_shells = -1


   ! adiabatic hybrid type

   INTEGER, PARAMETER, PUBLIC               :: do_adiabatic_hybrid_mcy3 = 1


   ! adiabatic model type

   INTEGER, PARAMETER, PUBLIC               :: do_adiabatic_model_pade = 1


   ! HFX evaluation type


   INTEGER, PARAMETER, PUBLIC               :: hfx_do_eval_energy = 1, &

                                               hfx_do_eval_forces = 2


   ! HFX RI matrix methods

   INTEGER, PARAMETER, PUBLIC               :: hfx_ri_do_2c_iter = 1, &

                                               hfx_ri_do_2c_diag = 2, &

                                               hfx_ri_do_2c_cholesky = 3


   INTEGER, PARAMETER, PUBLIC               :: hfx_library_is_libint = 1, &

                                               hfx_library_is_libgint = 2, &

                                               hfx_library_is_both = 12


   ! mode selctive vibrational analysis

   INTEGER, PARAMETER, PUBLIC               :: ms_guess_bfgs = 1, &

                                               ms_guess_atomic = 2, &

                                               ms_guess_restart = 3, &

                                               ms_guess_restart_vec = 4, &

                                               ms_guess_molden = 5


   ! BASIS SET PARAMETER

   ! This parameter identifies basis sets

   INTEGER, PARAMETER, PUBLIC               :: use_orb_basis_set = 1, &

                                               use_aux_fit_basis_set = 2, &

                                               use_aux_basis_set = 3, &

                                               use_ri_aux_basis_set = 4, &

                                               use_lri_basis_set = 5, &

                                               use_p_lri_basis_set = 6

   ! ADMM PARAMETER

   ! This parameter defines the method to use for the purification

   INTEGER, PARAMETER, PUBLIC               :: do_admm_purify_none = 1, &

                                               do_admm_purify_cauchy = 2, &

                                               do_admm_purify_cauchy_subspace = 3, &

                                               do_admm_purify_mo_diag = 4, &

                                               do_admm_purify_mo_no_diag = 5, &

                                               do_admm_purify_mcweeny = 6, &

                                               do_admm_purify_none_dm = 7


   ! This parameter defines when to use blocking


   INTEGER, PARAMETER, PUBLIC               :: do_admm_basis_projection = 0, &

                                               do_admm_blocking_purify_full = 1, &

                                               do_admm_blocked_projection = 2, &

                                               do_admm_charge_constrained_projection = 3


   ! This parameter defines when to use blocking

   INTEGER, PARAMETER, PUBLIC               :: do_admm_aux_exch_func_default = 0, &

                                               do_admm_aux_exch_func_pbex = 1, &

                                               do_admm_aux_exch_func_none = 2, &

                                               do_admm_aux_exch_func_opt = 3, &

                                               do_admm_aux_exch_func_bee = 4, &

                                               do_admm_aux_exch_func_default_libxc = 5, &

                                               do_admm_aux_exch_func_pbex_libxc = 6, &

                                               do_admm_aux_exch_func_opt_libxc = 7, &

                                               do_admm_aux_exch_func_bee_libxc = 8, &

                                               do_admm_aux_exch_func_sx_libxc = 9


   ! Define scaling of the exchange correction

   INTEGER, PARAMETER, PUBLIC               :: do_admm_exch_scaling_none = 0, &

                                               do_admm_exch_scaling_merlot = 1

   ! ADMM TYPES

   INTEGER, PARAMETER, PUBLIC               :: no_admm_type = 0, &

                                               admm1_type = 1, &

                                               admm2_type = 2, &

                                               admms_type = 3, &

                                               admmp_type = 4, &

                                               admmq_type = 5


   ! Define DFT+U method identifier codes


   INTEGER, PARAMETER, PUBLIC               :: plus_u_lowdin = 1, &

                                               plus_u_mulliken = 2, &

                                               plus_u_mulliken_charges = 3


   ! Define identifier codes for smearing method


   INTEGER, PARAMETER, PUBLIC               :: smear_energy_window = 1, &

                                               smear_fermi_dirac = 2, &

                                               smear_list = 3, &

                                               smear_gaussian = 4, &

                                               smear_mp = 5, &

                                               smear_mv = 6


   ! Define identifier codes for mixing method


   INTEGER, PARAMETER, PUBLIC               :: no_mix = 0, &

                                               direct_p_mix = 1, &

                                               kerker_mix = 2, &

                                               pulay_mix = 3, &

                                               broy_mix = 4, &

                                               modified_broy_mix = 5, &

                                               multisec_mix = 6, &

                                               new_pulay_mix = 7


   ! FFT library

   ! these might need sync with fft_lib.F

   INTEGER, PARAMETER, PUBLIC               :: do_fft_sg = 1, &

                                               do_fft_fftw3 = 3


   INTEGER, PARAMETER, PUBLIC               :: fftw_plan_estimate = 1, &

                                               fftw_plan_measure = 2, &

                                               fftw_plan_patient = 3, &

                                               fftw_plan_exhaustive = 4


   ! Local DGEMM library

   INTEGER, PARAMETER, PUBLIC               :: do_dgemm_spla = 1, &

                                               do_dgemm_blas = 2


   !real time propagation

   INTEGER, PARAMETER, PUBLIC               :: do_taylor = 1, &

                                               do_pade = 2, &

                                               do_arnoldi = 3, &

                                               do_bch = 4, &

                                               do_exact = 5


   INTEGER, PARAMETER, PUBLIC               :: do_etrs = 1, &

                                               do_cn = 2, &

                                               do_em = 3


   INTEGER, PARAMETER, PUBLIC               :: use_scf_wfn = 1, &

                                               use_restart_wfn = 2, &

                                               use_rt_restart = 3


   INTEGER, PARAMETER, PUBLIC               :: constant_env = 1, &

                                               gaussian_env = 2, &

                                               ramp_env = 3, &

                                               custom_env = 4


   INTEGER, PARAMETER, PUBLIC               :: rtp_localize_none = 0, &

                                               rtp_localize_once = 1, &

                                               rtp_localize_each = 2


   INTEGER, PARAMETER, PUBLIC               :: rtp_method_tddft = 1, &

                                               rtp_method_bse = 2


   INTEGER, PARAMETER, PUBLIC               :: rtp_bse_ham_ks = 1, &

                                               rtp_bse_ham_g0w0 = 2


   ! how to solve polarizable force fields

   INTEGER, PARAMETER, PUBLIC               :: do_fist_pol_none = 1, &

                                               do_fist_pol_sc = 2, &

                                               do_fist_pol_cg = 3


   ! some dm_ls_scf parameters

   INTEGER, PARAMETER, PUBLIC               :: ls_s_preconditioner_none = 7, &

                                               ls_s_preconditioner_atomic = 13, &

                                               ls_s_preconditioner_molecular = 17


   INTEGER, PARAMETER, PUBLIC               :: ls_cluster_atomic = 111, &

                                               ls_cluster_molecular = 112


   INTEGER, PARAMETER, PUBLIC               :: ls_s_inversion_hotelling = 3, &

                                               ls_s_inversion_sign_sqrt = 5, &

                                               ls_s_inversion_none = 6


   INTEGER, PARAMETER, PUBLIC               :: ls_s_sqrt_ns = 1, &

                                               ls_s_sqrt_proot = 2


   INTEGER, PARAMETER, PUBLIC               :: ls_scf_sign = 17, ls_scf_trs4 = 18, &

                                               ls_scf_tc2 = 19, ls_scf_pexsi = 20


   INTEGER, PARAMETER, PUBLIC               :: ls_scf_sign_ns = 1, ls_scf_sign_proot = 2, ls_scf_sign_submatrix = 3


   INTEGER, PARAMETER, PUBLIC               :: ls_scf_submatrix_sign_ns = 1, ls_scf_submatrix_sign_direct = 2, &

                                               ls_scf_submatrix_sign_direct_muadj = 3, ls_scf_submatrix_sign_direct_muadj_lowmem = 4


   INTEGER, PARAMETER, PUBLIC               :: ls_scf_line_search_3point = 3, &

                                               ls_scf_line_search_3point_2d = 6


   ! some ZMP paramenters


   INTEGER, PARAMETER, PUBLIC               :: use_coulomb = 1, &

                                               use_diff = 2, &

                                               use_no = 3


   ! parameters for ALMO methods

   INTEGER, PARAMETER, PUBLIC   :: almo_domain_layout_orbital = 1, &

                                   almo_domain_layout_atomic = 10, &

                                   almo_domain_layout_molecular = 100


   INTEGER, PARAMETER, PUBLIC   :: almo_mat_distr_atomic = 1, &

                                   almo_mat_distr_molecular = 2


   INTEGER, PARAMETER, PUBLIC   :: almo_constraint_block_diagonal = 0, &

                                   almo_constraint_distance = 1, &

                                   almo_constraint_ao_overlap = 2


   ! methods to treat electron delocalization


   INTEGER, PARAMETER, PUBLIC   :: almo_deloc_none = 0, &

                                   almo_deloc_x = 10, &

                                   almo_deloc_xalmo_x = 11, &

                                   almo_deloc_xk = 12, &

                                   almo_deloc_xalmo_scf = 13, &

                                   almo_deloc_xalmo_1diag = 14, &

                                   almo_deloc_scf = 100, &

                                   almo_deloc_x_then_scf = 110


   INTEGER, PARAMETER, PUBLIC   :: almo_scf_dm_sign = 1, &

                                   almo_scf_diag = 2, &

                                   almo_scf_pcg = 3, &

                                   almo_scf_trustr = 4, &

                                   almo_scf_skip = 0


   INTEGER, PARAMETER, PUBLIC   :: penalty_type_none = 0, &

                                   penalty_type_lndet = 1, &

                                   penalty_type_nlmo = 2


   ! optimizer parameters

   INTEGER, PARAMETER, PUBLIC   :: cg_zero = 0, &

                                   cg_polak_ribiere = 1, &

                                   cg_fletcher_reeves = 2, &

                                   cg_hestenes_stiefel = 3, &

                                   cg_fletcher = 4, &

                                   cg_liu_storey = 5, &

                                   cg_dai_yuan = 6, &

                                   cg_hager_zhang = 7

   INTEGER, PARAMETER, PUBLIC   :: trustr_steihaug = 1, &

                                   trustr_cauchy = 2, &

                                   trustr_dogleg = 3


   INTEGER, PARAMETER, PUBLIC   :: optimizer_diis = 1, &

                                   optimizer_pcg = 2, &

                                   optimizer_trustr = 4, &

                                   optimizer_lin_eq_pcg = 3


   INTEGER, PARAMETER, PUBLIC   :: xalmo_prec_zero = 0, &

                                   xalmo_prec_domain = 1, &

                                   xalmo_prec_full = 2


   INTEGER, PARAMETER, PUBLIC   :: xalmo_case_block_diag = 0, &

                                   xalmo_case_fully_deloc = 1, &

                                   xalmo_case_normal = -1


   INTEGER, PARAMETER, PUBLIC   :: xalmo_trial_simplex = 0, &

                                   xalmo_trial_r0_out = 1


   ! parameters for CT methods


   INTEGER, PARAMETER, PUBLIC   :: tensor_orthogonal = 1, &

                                   tensor_up_down = 2


   INTEGER, PARAMETER, PUBLIC   :: virt_full = 1, &

                                   virt_minimal = 2, &

                                   virt_occ_size = 3, &

                                   virt_number = 4


   ! spd matrix inversion algorithm

   INTEGER, PARAMETER, PUBLIC   :: spd_inversion_ls_hotelling = 0, &

                                   spd_inversion_dense_cholesky = 1, &

                                   spd_inversion_ls_taylor = 2


   ! some MP2 parameters

   INTEGER, PARAMETER, PUBLIC               :: mp2_method_none = 0, &

                                               mp2_method_direct = 4, &

                                               mp2_method_gpw = 6, &

                                               ri_mp2_method_gpw = 7, &

                                               ri_rpa_method_gpw = 8, &

                                               ri_mp2_laplace = 9, &

                                               mp2_ri_optimize_basis = 10, &

                                               wfc_mm_style_gemm = 11, &

                                               wfc_mm_style_syrk = 12


   ! RPA exchange corrections

   INTEGER, PARAMETER, PUBLIC               :: rpa_exchange_none = 0, &

                                               rpa_exchange_axk = 1, rpa_exchange_sosex = 2


   ! solvers of the z-vector equations

   INTEGER, PARAMETER, PUBLIC               :: z_solver_pople = 1, &

                                               z_solver_cg = 2, &

                                               z_solver_richardson = 3, &

                                               z_solver_sd = 4


   ! GW parameter

   INTEGER, PARAMETER, PUBLIC               :: ri_rpa_g0w0_crossing_z_shot = 1, &

                                               ri_rpa_g0w0_crossing_newton = 2, &

                                               ri_rpa_g0w0_crossing_bisection = 3, &

                                               gw_no_print_exx = 5, &

                                               gw_print_exx = 6, &

                                               gw_read_exx = 7, &

                                               gw_skip_for_regtest = 8, &

                                               gw_pade_approx = 9, &

                                               gw_two_pole_model = 10, &

                                               kp_weights_w_auto = 11, &

                                               kp_weights_w_uniform = 12, &

                                               kp_weights_w_tailored = 13, &

                                               gw_gf_mic = 14, &

                                               gw_gf_gamma = 15, &

                                               soc_none = 16, &

                                               soc_lda = 17, &

                                               soc_pbe = 18, &

                                               int_ldos_x = 19, &

                                               int_ldos_y = 20, &

                                               int_ldos_z = 21, &

                                               int_ldos_none = 22, &

                                               small_cell_full_kp = 31, &

                                               large_cell_gamma = 32, &

                                               g0w0 = 35, &

                                               evgw0 = 36, &

                                               evgw = 37, &

                                               non_periodic_ri_rs = 38, &

                                               large_cell_gamma_ri_rs = 39


   ! periodic RESP parameters

   INTEGER, PARAMETER, PUBLIC               :: do_resp_x_dir = 0, &

                                               do_resp_y_dir = 1, &

                                               do_resp_z_dir = 2, &

                                               do_resp_minus_x_dir = 3, &

                                               do_resp_minus_y_dir = 4, &

                                               do_resp_minus_z_dir = 5, &

                                               use_cambridge_vdw_radii = 0, &

                                               use_uff_vdw_radii = 1


   ! basis optimization parameters


   INTEGER, PARAMETER, PUBLIC               :: do_opt_all = 0, &

                                               do_opt_none = 1, &

                                               do_opt_coeff = 2, &

                                               do_opt_exps = 3


   ! LRI parameters for inverse of overlap


   INTEGER, PARAMETER, PUBLIC               :: do_lri_inv = 0, &

                                               do_lri_pseudoinv_svd = 1, &

                                               do_lri_pseudoinv_diag = 2, &

                                               do_lri_inv_auto = 3


   ! LRI basis optimization parameters


   INTEGER, PARAMETER, PUBLIC               :: do_lri_opt_all = 0, &

                                               do_lri_opt_coeff = 1, &

                                               do_lri_opt_exps = 2


   ! Active space external solvers

   INTEGER, PARAMETER, PUBLIC               :: no_solver = 200, &

                                               qiskit_solver = 201, &

                                               fci_solver = 202


   ! callgraph parameters

   INTEGER, PARAMETER, PUBLIC               :: callgraph_none = 0, &

                                               callgraph_master = 1, &

                                               callgraph_all = 2


   ! kg coloring parameters


   INTEGER, PARAMETER, PUBLIC               :: kg_color_dsatur = 0, &

                                               kg_color_greedy = 1


   ! kg kinetic energy embedding potential

   INTEGER, PARAMETER, PUBLIC               :: kg_tnadd_embed = 100, &

                                               kg_tnadd_embed_ri = 101, &

                                               kg_tnadd_atomic = 200, &

                                               kg_tnadd_none = 300


   INTEGER, PARAMETER, PUBLIC               :: kg_cholesky = 3001


   ! Harris method

   INTEGER, PARAMETER, PUBLIC               :: hfun_harris = 1

   INTEGER, PARAMETER, PUBLIC               :: hden_atomic = 10

   INTEGER, PARAMETER, PUBLIC               :: horb_default = 100


   ! non-scf energy corrections

   INTEGER, PARAMETER, PUBLIC               :: ec_functional_harris = 2001, &

                                               ec_functional_dc = 2002, &

                                               ec_functional_ext = 2003


   ! Energy correction solver

   INTEGER, PARAMETER, PUBLIC               :: ec_diagonalization = 1001, &

                                               ec_curvy_steps = 1002, &

                                               ec_matrix_sign = 1003, &

                                               ec_matrix_trs4 = 1004, &

                                               ec_matrix_tc2 = 1005, &

                                               ec_ot_diag = 1006


   ! response solver for energy correction


   INTEGER, PARAMETER, PUBLIC               :: ec_ot_atomic = 1, &

                                               ec_ot_gs = 2


   ! response solver for energy correction

   INTEGER, PARAMETER, PUBLIC               :: ec_mo_solver = 1, &

                                               ec_ls_solver = 2


   ! swarm parameters

   INTEGER, PARAMETER, PUBLIC               :: swarm_do_glbopt = 1


   ! global opt parameters

   INTEGER, PARAMETER, PUBLIC               :: glbopt_do_minhop = 1, &

                                               glbopt_do_mincrawl = 2


   ! Self-consistent continuum solvation (SCCS) models


   INTEGER, PARAMETER, PUBLIC               :: sccs_andreussi = 0, &

                                               sccs_fattebert_gygi = 1, &

                                               sccs_saa_andreussi = 2


   ! Derivative method used by the SCCS

   INTEGER, PARAMETER, PUBLIC               :: sccs_derivative_fft = 0, &

                                               sccs_derivative_cd3 = 1, &

                                               sccs_derivative_cd5 = 2, &

                                               sccs_derivative_cd7 = 3


   ! fm matrix multiplication

   INTEGER, PARAMETER, PUBLIC               :: do_scalapack = 1, &

                                               do_cosma = 2


   ! Dispersion DFTB

   INTEGER, PARAMETER, PUBLIC               :: dispersion_none = 0, &

                                               dispersion_uff = 100, &

                                               dispersion_d3 = 200, &

                                               dispersion_d3bj = 210, &

                                               dispersion_d2 = 300


   ! Transport section

   INTEGER, PARAMETER, PUBLIC               :: transport_localscf = 1, &

                                               transport_transmission = 2, &

                                               transport_negf = 3, &

                                               linsolver_splitsolve = 11, &

                                               linsolver_superlu = 12, &

                                               linsolver_mumps = 13, &

                                               linsolver_full = 14, &

                                               linsolver_banded = 15, &

                                               linsolver_pardiso = 16, &

                                               linsolver_umfpack = 17, &

                                               matrixinv_full = 101, &

                                               matrixinv_pexsi = 102, &

                                               matrixinv_pardiso = 103, &

                                               matrixinv_rgf = 104, &

                                               injmethod_evp = 21, &

                                               injmethod_beyn = 22, &

                                               injsign_positive = 1, &

                                               injsign_negative = -1, &

                                               rlaxisint_gausschebyshev = 31, &

                                               rlaxisint_trapezoidal = 32, &

                                               rlaxisint_readfromfile = 33, &

                                               rho_negf = 41, &

                                               rho_qtbm = 42, &

                                               neutlead_bs = 51, &

                                               neutlead_dos = 52


   ! Active Space Section: orbital selection methods


   INTEGER, PARAMETER, PUBLIC               :: casci_canonical = 100, &

                                               wannier_projection = 101, &

                                               mao_projection = 102, &

                                               manual_selection = 103


   INTEGER, PARAMETER, PUBLIC               :: eri_method_full_gpw = 1, &

                                               eri_method_gpw_ht = 2


   INTEGER, PARAMETER, PUBLIC               :: eri_operator_coulomb = 1, &

                                               eri_operator_yukawa = 2, &

                                               eri_operator_erf = 3, &

                                               eri_operator_erfc = 4, &

                                               eri_operator_gaussian = 5, &

                                               eri_operator_trunc = 6, &

                                               eri_operator_lr_trunc = 7


   INTEGER, PARAMETER, PUBLIC               :: eri_poisson_analytic = 1, &

                                               eri_poisson_periodic = 2, &

                                               eri_poisson_mt = 3


   INTEGER, PARAMETER, PUBLIC               :: do_eri_gpw = 0, &

                                               do_eri_mme = 1, &

                                               do_eri_os = 2, &

                                               eri_default = 3


   ! Cell optimisation constraints


   INTEGER, PARAMETER, PUBLIC               :: fix_none = 0, &

                                               fix_x = 1, &

                                               fix_y = 2, &

                                               fix_z = 3, &

                                               fix_xy = 4, &

                                               fix_xz = 5, &

                                               fix_yz = 6


   ! Non-equilibrium Green's function method


   INTEGER, PARAMETER, PUBLIC               :: negfint_method_cc = 0, &

                                               negfint_method_simpson = 1


   INTEGER, PARAMETER, PUBLIC               :: negfrun_main = 0, &

                                               negfrun_fermilevel = 1

   ! Type of embedding


   INTEGER, PARAMETER, PUBLIC               :: dfet = 0, &

                                               dmfet = 1


   ! DFT embedding: optimization of potential

   INTEGER, PARAMETER, PUBLIC               :: embed_steep_desc = 0, &

                                               embed_quasi_newton = 1, &

                                               embed_level_shift = 2

   INTEGER, PARAMETER, PUBLIC               :: embed_grid_bohr = 0, &

                                               embed_grid_angstrom = 1

   INTEGER, PARAMETER, PUBLIC               :: embed_none = 0, &

                                               embed_diff = 1, &

                                               embed_fa = 2, &

                                               embed_resp = 3


   ! MOLDEN format


   INTEGER, PARAMETER, PUBLIC               :: gto_cartesian = 1, &

                                               gto_spherical = 2


   ! Tip scan directions


   INTEGER, PARAMETER, PUBLIC               :: scan_x = 1, &

                                               scan_y = 2, &

                                               scan_z = 3, &

                                               scan_xy = 12, &

                                               scan_xz = 13, &

                                               scan_yz = 23, &

                                               scan_xyz = 123


   ! DFT%PRINT%WFN_MIX orgine type

   INTEGER, PARAMETER, PUBLIC               :: wfn_mix_orig_occ = 1, &

                                               wfn_mix_orig_virtual = 2, &

                                               wfn_mix_orig_external = 3


   ! DFT%PRINT%E_DENSITY_CUBE density type

   INTEGER, PARAMETER, PUBLIC               :: e_dens_total_hard_approx = 1, &

                                               e_dens_total_density = 2, &

                                               e_dens_soft_density = 3

   ! BSE spin configuration


   INTEGER, PARAMETER, PUBLIC               :: bse_singlet = 0, &

                                               bse_triplet = 1


   ! BSE method of diagonalization (full diagonalization or iteratively)


   INTEGER, PARAMETER, PUBLIC               :: bse_fulldiag = 0, &

                                               bse_iterdiag = 1


   ! BSE level of approximation to the ABBA matrix (i.e. with/without TDA)

   INTEGER, PARAMETER, PUBLIC               :: bse_tda = 0, &

                                               bse_abba = 1, &

                                               bse_both = 2


   ! BSE level of approximation to the screening

   INTEGER, PARAMETER, PUBLIC               :: bse_screening_w0 = 0, &

                                               bse_screening_tdhf = 1, &

                                               bse_screening_rpa = 2, &

                                               bse_screening_alpha = 3


   ! BSE iterative abortion condition

   INTEGER, PARAMETER, PUBLIC               :: bse_iter_en_cond = 0, &

                                               bse_iter_res_cond = 1, &

                                               bse_iter_both_cond = 2

   ! SIGMA_functional parameters selection


   INTEGER, PARAMETER, PUBLIC               :: sigma_none = 0, &

                                               sigma_pbe_s2 = 1, &

                                               sigma_pbe0_s1 = 2, &

                                               sigma_pbe0_s2 = 3, &

                                               sigma_pbe_s1 = 4


   ! tblite method selection


   INTEGER, PARAMETER, PUBLIC               :: gfn1xtb = 1, &

                                               gfn2xtb = 2, &

                                               ipea1xtb = 3, &

                                               gfn_tblite = 4


   ! tblite SCC mixer selection


   INTEGER, PARAMETER, PUBLIC               :: tblite_scc_mixer_auto = 0, &

                                               tblite_scc_mixer_tblite = 1, &

                                               tblite_scc_mixer_cp2k = 2, &

                                               tblite_scc_mixer_none = 3


   ! tblite SCC mixer defaults matching the tblite library


   INTEGER, PARAMETER, PUBLIC               :: tblite_mixer_iterations_default = 250, &

                                               tblite_mixer_memory_inherit = 0


   REAL(kind=dp), PARAMETER, PUBLIC         :: tblite_mixer_damping_default = 0.4_dp, &

                                               tblite_mixer_max_weight_default = 100000.0_dp, &

                                               tblite_mixer_min_weight_default = 1.0_dp, &

                                               tblite_mixer_omega0_default = 0.01_dp, &

                                               tblite_mixer_weight_factor_default = 0.01_dp


   ! tblite reference CLI initial guess selection

   INTEGER, PARAMETER, PUBLIC               :: tblite_guess_sad = 0, &

                                               tblite_guess_eeq = 1, &

                                               tblite_guess_ceh = 2


   ! tblite native electronic solver selection


   INTEGER, PARAMETER, PUBLIC               :: tblite_solver_gvd = 0, &

                                               tblite_solver_gvr = 1


   ! tblite reference CLI implicit solvation selection

   INTEGER, PARAMETER, PUBLIC               :: tblite_cli_solvation_none = 0, &

                                               tblite_cli_solvation_alpb = 1, &

                                               tblite_cli_solvation_gbsa = 2, &

                                               tblite_cli_solvation_gbe = 3, &

                                               tblite_cli_solvation_gb = 4, &

                                               tblite_cli_solvation_cpcm = 5


   INTEGER, PARAMETER, PUBLIC               :: tblite_cli_born_kernel_auto = 0, &

                                               tblite_cli_born_kernel_p16 = 1, &

                                               tblite_cli_born_kernel_still = 2


   INTEGER, PARAMETER, PUBLIC               :: tblite_cli_solution_state_gsolv = 0, &

                                               tblite_cli_solution_state_bar1mol = 1, &

                                               tblite_cli_solution_state_reference = 2


   ! SMEAGOL interface

   INTEGER, PARAMETER, PUBLIC               :: smeagol_bulklead_leftright = 1, &

                                               smeagol_bulklead_left = 2, &

                                               smeagol_bulklead_right = 3


   INTEGER, PARAMETER, PUBLIC               :: smeagol_gridmethod_traditional = 0, &

                                               smeagol_gridmethod_adaptive = 1


   INTEGER, PARAMETER, PUBLIC               :: smeagol_integraltype_gauss_legendre = 1, &

                                               smeagol_integraltype_gauss_chebyshev = 2


   INTEGER, PARAMETER, PUBLIC               :: smeagol_runtype_bulktransport = 0, &

                                               smeagol_runtype_emtransport = 1


END MODULE input_constants

input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18

input_constants::int_ldos_y
integer, parameter, public int_ldos_y
Definition input_constants.F:1115

input_constants::use_mom_ref_coac
integer, parameter, public use_mom_ref_coac
Definition input_constants.F:510

input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition input_constants.F:594

input_constants::fftw_plan_patient
integer, parameter, public fftw_plan_patient
Definition input_constants.F:950

input_constants::lr_none
integer, parameter, public lr_none
Definition input_constants.F:735

input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:589

input_constants::pot_neb_me
integer, parameter, public pot_neb_me
Definition input_constants.F:198

input_constants::do_thermo_nose
integer, parameter, public do_thermo_nose
Definition input_constants.F:117

input_constants::use_bazant_eip
integer, parameter, public use_bazant_eip
Definition input_constants.F:741

input_constants::transport_negf
integer, parameter, public transport_negf
Definition input_constants.F:1248

input_constants::ec_functional_harris
integer, parameter, public ec_functional_harris
Definition input_constants.F:1198

input_constants::jacobian_fd1_central
integer, parameter, public jacobian_fd1_central
Definition input_constants.F:780

input_constants::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:928

input_constants::do_rhf_atom
integer, parameter, public do_rhf_atom
Definition input_constants.F:166

input_constants::xc_funct_tpss
integer, parameter, public xc_funct_tpss
Definition input_constants.F:572

input_constants::driver_run
integer, parameter, public driver_run
Definition input_constants.F:128

input_constants::e_dens_total_hard_approx
integer, parameter, public e_dens_total_hard_approx
Definition input_constants.F:1346

input_constants::op_loc_pipek
integer, parameter, public op_loc_pipek
Definition input_constants.F:481

input_constants::xas_1s_type
integer, parameter, public xas_1s_type
Definition input_constants.F:700

input_constants::core_guess
integer, parameter, public core_guess
Definition input_constants.F:208

input_constants::embed_grid_angstrom
integer, parameter, public embed_grid_angstrom
Definition input_constants.F:1320

input_constants::evgw
integer, parameter, public evgw
Definition input_constants.F:1115

input_constants::mixed_cdft_serial
integer, parameter, public mixed_cdft_serial
Definition input_constants.F:805

input_constants::do_constr_atomic
integer, parameter, public do_constr_atomic
Definition input_constants.F:81

input_constants::mix_cdft
integer, parameter, public mix_cdft
Definition input_constants.F:814

input_constants::rpa_exchange_none
integer, parameter, public rpa_exchange_none
Definition input_constants.F:1105

input_constants::bqb_opt_quick
integer, parameter, public bqb_opt_quick
Definition input_constants.F:672

input_constants::propagator_cmd
integer, parameter, public propagator_cmd
Definition input_constants.F:315

input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:260

input_constants::do_bch
integer, parameter, public do_bch
Definition input_constants.F:959

input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition input_constants.F:885

input_constants::do_wall_p
integer, parameter, public do_wall_p
Definition input_constants.F:383

input_constants::do_etrs
integer, parameter, public do_etrs
Definition input_constants.F:965

input_constants::do_iaoloc_energy
integer, parameter, public do_iaoloc_energy
Definition input_constants.F:684

input_constants::use_orb_basis_set
integer, parameter, public use_orb_basis_set
Definition input_constants.F:877

input_constants::mix_linear_combination
integer, parameter, public mix_linear_combination
Definition input_constants.F:814

input_constants::xas_4p_type
integer, parameter, public xas_4p_type
Definition input_constants.F:700

input_constants::do_remove
integer, parameter, public do_remove
Definition input_constants.F:640

input_constants::do_wall_m
integer, parameter, public do_wall_m
Definition input_constants.F:383

input_constants::do_se_lr_ewald_gks
integer, parameter, public do_se_lr_ewald_gks
Definition input_constants.F:291

input_constants::denominator_inertia
integer, parameter, public denominator_inertia
Definition input_constants.F:352

input_constants::do_loc_jacobi
integer, parameter, public do_loc_jacobi
Definition input_constants.F:465

input_constants::hfx_library_is_libint
integer, parameter, public hfx_library_is_libint
Definition input_constants.F:864

input_constants::xas_scf_general
integer, parameter, public xas_scf_general
Definition input_constants.F:713

input_constants::mopac_guess
integer, parameter, public mopac_guess
Definition input_constants.F:208

input_constants::default_shellcore_method_id
integer, parameter, public default_shellcore_method_id
Definition input_constants.F:550

input_constants::energy_run
integer, parameter, public energy_run
Definition input_constants.F:128

input_constants::model_block_count
integer, parameter, public model_block_count
Definition input_constants.F:823

input_constants::xalmo_case_normal
integer, parameter, public xalmo_case_normal
Definition input_constants.F:1074

input_constants::do_conn_g87
integer, parameter, public do_conn_g87
Definition input_constants.F:424

input_constants::band_md_opt
integer, parameter, public band_md_opt
Definition input_constants.F:65

input_constants::do_stress_analytical
integer, parameter, public do_stress_analytical
Definition input_constants.F:454

input_constants::wfc_mm_style_syrk
integer, parameter, public wfc_mm_style_syrk
Definition input_constants.F:1094

input_constants::do_coord_crd
integer, parameter, public do_coord_crd
Definition input_constants.F:424

input_constants::do_skip_13
integer, parameter, public do_skip_13
Definition input_constants.F:424

input_constants::xc_funct_xwpbe
integer, parameter, public xc_funct_xwpbe
Definition input_constants.F:572

input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition input_constants.F:572

input_constants::helium_solute_intpot_mwater
integer, parameter, public helium_solute_intpot_mwater
Definition input_constants.F:333

input_constants::tddfpt_dipole_berry
integer, parameter, public tddfpt_dipole_berry
Definition input_constants.F:723

input_constants::do_loc_l1_norm_sd
integer, parameter, public do_loc_l1_norm_sd
Definition input_constants.F:465

input_constants::xc_funct_olyp
integer, parameter, public xc_funct_olyp
Definition input_constants.F:572

input_constants::sigma_pbe_s2
integer, parameter, public sigma_pbe_s2
Definition input_constants.F:1373

input_constants::oe_saop
integer, parameter, public oe_saop
Definition input_constants.F:608

input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:900

input_constants::soc_lda
integer, parameter, public soc_lda
Definition input_constants.F:1115

input_constants::ls_scf_line_search_3point
integer, parameter, public ls_scf_line_search_3point
Definition input_constants.F:1016

input_constants::do_cell_extxyz
integer, parameter, public do_cell_extxyz
Definition input_constants.F:85

input_constants::do_gapw_gct
integer, parameter, public do_gapw_gct
Definition input_constants.F:233

input_constants::do_gapw_gcs
integer, parameter, public do_gapw_gcs
Definition input_constants.F:233

input_constants::do_no_et
integer, parameter, public do_no_et
Definition input_constants.F:46

input_constants::injmethod_beyn
integer, parameter, public injmethod_beyn
Definition input_constants.F:1248

input_constants::bse_screening_tdhf
integer, parameter, public bse_screening_tdhf
Definition input_constants.F:1363

input_constants::current_orb_center_wannier
integer, parameter, public current_orb_center_wannier
Definition input_constants.F:515

input_constants::rel_zora_full
integer, parameter, public rel_zora_full
Definition input_constants.F:631

input_constants::ls_adapt
integer, parameter, public ls_adapt
Definition input_constants.F:526

input_constants::do_par_atom
integer, parameter, public do_par_atom
Definition input_constants.F:296

input_constants::vdw_nl_rvv10
integer, parameter, public vdw_nl_rvv10
Definition input_constants.F:623

input_constants::xalmo_trial_r0_out
integer, parameter, public xalmo_trial_r0_out
Definition input_constants.F:1077

input_constants::scan_x
integer, parameter, public scan_x
Definition input_constants.F:1332

input_constants::helium_cell_shape_none
integer, parameter, public helium_cell_shape_none
Definition input_constants.F:328

input_constants::do_band_cartesian
integer, parameter, public do_band_cartesian
Definition input_constants.F:68

input_constants::ref_charge_atomic
integer, parameter, public ref_charge_atomic
Definition input_constants.F:657

input_constants::xas_3s_type
integer, parameter, public xas_3s_type
Definition input_constants.F:700

input_constants::do_mc_virial
integer, parameter, public do_mc_virial
Definition input_constants.F:460

input_constants::molecular_guess
integer, parameter, public molecular_guess
Definition input_constants.F:208

input_constants::bse_iterdiag
integer, parameter, public bse_iterdiag
Definition input_constants.F:1354

input_constants::do_loc_mixed
integer, parameter, public do_loc_mixed
Definition input_constants.F:494

input_constants::fftw_plan_exhaustive
integer, parameter, public fftw_plan_exhaustive
Definition input_constants.F:950

input_constants::hfx_library_is_both
integer, parameter, public hfx_library_is_both
Definition input_constants.F:864

input_constants::do_coord_xtl
integer, parameter, public do_coord_xtl
Definition input_constants.F:424

input_constants::gw_pade_approx
integer, parameter, public gw_pade_approx
Definition input_constants.F:1115

input_constants::do_pade
integer, parameter, public do_pade
Definition input_constants.F:959

input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:616

input_constants::glbopt_do_minhop
integer, parameter, public glbopt_do_minhop
Definition input_constants.F:1222

input_constants::fix_xz
integer, parameter, public fix_xz
Definition input_constants.F:1299

input_constants::do_fe_ac
integer, parameter, public do_fe_ac
Definition input_constants.F:373

input_constants::embed_steep_desc
integer, parameter, public embed_steep_desc
Definition input_constants.F:1317

input_constants::clustering_box
integer, parameter, public clustering_box
Definition input_constants.F:828

input_constants::do_loc_cpo_space_nmo
integer, parameter, public do_loc_cpo_space_nmo
Definition input_constants.F:478

input_constants::scan_xyz
integer, parameter, public scan_xyz
Definition input_constants.F:1332

input_constants::smeagol_runtype_emtransport
integer, parameter, public smeagol_runtype_emtransport
Definition input_constants.F:1435

input_constants::voro_radii_user
integer, parameter, public voro_radii_user
Definition input_constants.F:666

input_constants::helium_forces_average
integer, parameter, public helium_forces_average
Definition input_constants.F:341

input_constants::matrixinv_full
integer, parameter, public matrixinv_full
Definition input_constants.F:1248

input_constants::radius_vdw
integer, parameter, public radius_vdw
Definition input_constants.F:659

input_constants::do_rks_atom
integer, parameter, public do_rks_atom
Definition input_constants.F:166

input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1241

input_constants::atom_pseudo_run
integer, parameter, public atom_pseudo_run
Definition input_constants.F:150

input_constants::almo_constraint_distance
integer, parameter, public almo_constraint_distance
Definition input_constants.F:1031

input_constants::z_solver_pople
integer, parameter, public z_solver_pople
Definition input_constants.F:1109

input_constants::do_fist_pol_cg
integer, parameter, public do_fist_pol_cg
Definition input_constants.F:989

input_constants::eri_operator_erf
integer, parameter, public eri_operator_erf
Definition input_constants.F:1281

input_constants::outer_scf_optimizer_sd
integer, parameter, public outer_scf_optimizer_sd
Definition input_constants.F:760

input_constants::smeagol_gridmethod_traditional
integer, parameter, public smeagol_gridmethod_traditional
Definition input_constants.F:1429

input_constants::gfn1xtb
integer, parameter, public gfn1xtb
Definition input_constants.F:1379

input_constants::use_coulomb
integer, parameter, public use_coulomb
Definition input_constants.F:1019

input_constants::do_s2_restraint
integer, parameter, public do_s2_restraint
Definition input_constants.F:787

input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:885

input_constants::ec_functional_dc
integer, parameter, public ec_functional_dc
Definition input_constants.F:1198

input_constants::state_loc_all
integer, parameter, public state_loc_all
Definition input_constants.F:481

input_constants::pot_neb_fe
integer, parameter, public pot_neb_fe
Definition input_constants.F:198

input_constants::canonicalize_cell_false
integer, parameter, public canonicalize_cell_false
Definition input_constants.F:90

input_constants::do_thermo_no_communication
integer, parameter, public do_thermo_no_communication
Definition input_constants.F:306

input_constants::almo_deloc_scf
integer, parameter, public almo_deloc_scf
Definition input_constants.F:1036

input_constants::do_conn_psf_u
integer, parameter, public do_conn_psf_u
Definition input_constants.F:424

input_constants::do_fft_sg
integer, parameter, public do_fft_sg
Definition input_constants.F:948

input_constants::do_mc_gemc_nvt
integer, parameter, public do_mc_gemc_nvt
Definition input_constants.F:460

input_constants::orb_dxy
integer, parameter, public orb_dxy
Definition input_constants.F:499

input_constants::none_ts_method_id
integer, parameter, public none_ts_method_id
Definition input_constants.F:555

input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:260

input_constants::cholesky_restore
integer, parameter, public cholesky_restore
Definition input_constants.F:202

input_constants::do_s2_constraint
integer, parameter, public do_s2_constraint
Definition input_constants.F:787

input_constants::do_opt_coeff
integer, parameter, public do_opt_coeff
Definition input_constants.F:1155

input_constants::callgraph_all
integer, parameter, public callgraph_all
Definition input_constants.F:1177

input_constants::do_qmmm_image_calcmatrix
integer, parameter, public do_qmmm_image_calcmatrix
Definition input_constants.F:396

input_constants::dispersion_uff
integer, parameter, public dispersion_uff
Definition input_constants.F:1241

input_constants::ot_chol_irac
integer, parameter, public ot_chol_irac
Definition input_constants.F:525

input_constants::helium_mdist_exponential
integer, parameter, public helium_mdist_exponential
Definition input_constants.F:362

input_constants::do_farming
integer, parameter, public do_farming
Definition input_constants.F:31

input_constants::ls_scf_submatrix_sign_direct_muadj
integer, parameter, public ls_scf_submatrix_sign_direct_muadj
Definition input_constants.F:1013

input_constants::momproj_norm
integer, parameter, public momproj_norm
Definition input_constants.F:221

input_constants::sigma_none
integer, parameter, public sigma_none
Definition input_constants.F:1373

input_constants::cdft_beta_constraint
integer, parameter, public cdft_beta_constraint
Definition input_constants.F:799

input_constants::xalmo_case_fully_deloc
integer, parameter, public xalmo_case_fully_deloc
Definition input_constants.F:1074

input_constants::virt_number
integer, parameter, public virt_number
Definition input_constants.F:1083

input_constants::do_qmmm_none
integer, parameter, public do_qmmm_none
Definition input_constants.F:396

input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition input_constants.F:572

input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:510

input_constants::debug_lbfgs
integer, parameter, public debug_lbfgs
Definition input_constants.F:566

input_constants::broyden_type_2_explicit_ls
integer, parameter, public broyden_type_2_explicit_ls
Definition input_constants.F:770

input_constants::rel_pot_full
integer, parameter, public rel_pot_full
Definition input_constants.F:637

input_constants::do_loc_none
integer, parameter, public do_loc_none
Definition input_constants.F:465

input_constants::cdft_magnetization_constraint
integer, parameter, public cdft_magnetization_constraint
Definition input_constants.F:799

input_constants::fxc_funct_pade
integer, parameter, public fxc_funct_pade
Definition input_constants.F:585

input_constants::xc_pot_none
integer, parameter, public xc_pot_none
Definition input_constants.F:647

input_constants::linsolver_full
integer, parameter, public linsolver_full
Definition input_constants.F:1248

input_constants::do_qmmm_center_every_step
integer, parameter, public do_qmmm_center_every_step
Definition input_constants.F:299

input_constants::do_rep_interleaved
integer, parameter, public do_rep_interleaved
Definition input_constants.F:98

input_constants::rmsd_weightlist
integer, parameter, public rmsd_weightlist
Definition input_constants.F:94

input_constants::outer_scf_optimizer_bisect
integer, parameter, public outer_scf_optimizer_bisect
Definition input_constants.F:760

input_constants::outer_scf_optimizer_secant
integer, parameter, public outer_scf_optimizer_secant
Definition input_constants.F:760

input_constants::smeagol_gridmethod_adaptive
integer, parameter, public smeagol_gridmethod_adaptive
Definition input_constants.F:1429

input_constants::orb_pz
integer, parameter, public orb_pz
Definition input_constants.F:499

input_constants::wfi_frozen_method_nr
integer, parameter, public wfi_frozen_method_nr
Definition input_constants.F:247

input_constants::smear_energy_window
integer, parameter, public smear_energy_window
Definition input_constants.F:928

input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:260

input_constants::do_analytic
integer, parameter, public do_analytic
Definition input_constants.F:156

input_constants::tddfpt_sf_col
integer, parameter, public tddfpt_sf_col
Definition input_constants.F:605

input_constants::almo_domain_layout_orbital
integer, parameter, public almo_domain_layout_orbital
Definition input_constants.F:1024

input_constants::helium_sampling_ceperley
integer, parameter, public helium_sampling_ceperley
Definition input_constants.F:358

input_constants::ls_3pnt
integer, parameter, public ls_3pnt
Definition input_constants.F:526

input_constants::bse_iter_both_cond
integer, parameter, public bse_iter_both_cond
Definition input_constants.F:1369

input_constants::dmfet
integer, parameter, public dmfet
Definition input_constants.F:1313

input_constants::fxc_funct_gga
integer, parameter, public fxc_funct_gga
Definition input_constants.F:585

input_constants::diag_block_krylov
integer, parameter, public diag_block_krylov
Definition input_constants.F:540

input_constants::default_cell_method_id
integer, parameter, public default_cell_method_id
Definition input_constants.F:550

input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:619

input_constants::do_cosma
integer, parameter, public do_cosma
Definition input_constants.F:1237

input_constants::ls_s_preconditioner_molecular
integer, parameter, public ls_s_preconditioner_molecular
Definition input_constants.F:994

input_constants::qiskit_solver
integer, parameter, public qiskit_solver
Definition input_constants.F:1172

input_constants::xalmo_case_block_diag
integer, parameter, public xalmo_case_block_diag
Definition input_constants.F:1074

input_constants::do_method_pchg
integer, parameter, public do_method_pchg
Definition input_constants.F:260

input_constants::non_periodic_ri_rs
integer, parameter, public non_periodic_ri_rs
Definition input_constants.F:1115

input_constants::do_bondparm_covalent
integer, parameter, public do_bondparm_covalent
Definition input_constants.F:424

input_constants::becke_cutoff_element
integer, parameter, public becke_cutoff_element
Definition input_constants.F:791

input_constants::use_tersoff_eip
integer, parameter, public use_tersoff_eip
Definition input_constants.F:741

input_constants::precond_mlp
integer, parameter, public precond_mlp
Definition input_constants.F:528

input_constants::dump_xmol
integer, parameter, public dump_xmol
Definition input_constants.F:386

input_constants::gapw_1c_large
integer, parameter, public gapw_1c_large
Definition input_constants.F:237

input_constants::ls_s_inversion_hotelling
integer, parameter, public ls_s_inversion_hotelling
Definition input_constants.F:1001

input_constants::sigma_pbe0_s2
integer, parameter, public sigma_pbe0_s2
Definition input_constants.F:1373

input_constants::do_nnp
integer, parameter, public do_nnp
Definition input_constants.F:49

input_constants::helium_cell_shape_octahedron
integer, parameter, public helium_cell_shape_octahedron
Definition input_constants.F:328

input_constants::do_cp2k
integer, parameter, public do_cp2k
Definition input_constants.F:31

input_constants::tblite_scc_mixer_cp2k
integer, parameter, public tblite_scc_mixer_cp2k
Definition input_constants.F:1385

input_constants::spd_inversion_dense_cholesky
integer, parameter, public spd_inversion_dense_cholesky
Definition input_constants.F:1089

input_constants::model_block_lmax
integer, parameter, public model_block_lmax
Definition input_constants.F:823

input_constants::do_scalapack
integer, parameter, public do_scalapack
Definition input_constants.F:1237

input_constants::do_wall_none
integer, parameter, public do_wall_none
Definition input_constants.F:377

input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:260

input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition input_constants.F:885

input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:572

input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:247

input_constants::do_loc_scdm
integer, parameter, public do_loc_scdm
Definition input_constants.F:465

input_constants::use_lenosky_eip
integer, parameter, public use_lenosky_eip
Definition input_constants.F:741

input_constants::rmsd_list
integer, parameter, public rmsd_list
Definition input_constants.F:94

input_constants::energy_loc_range
integer, parameter, public energy_loc_range
Definition input_constants.F:481

input_constants::do_adiabatic_hybrid_mcy3
integer, parameter, public do_adiabatic_hybrid_mcy3
Definition input_constants.F:850

input_constants::do_eri_os
integer, parameter, public do_eri_os
Definition input_constants.F:1293

input_constants::penalty_type_lndet
integer, parameter, public penalty_type_lndet
Definition input_constants.F:1051

input_constants::gw_skip_for_regtest
integer, parameter, public gw_skip_for_regtest
Definition input_constants.F:1115

input_constants::cg_hestenes_stiefel
integer, parameter, public cg_hestenes_stiefel
Definition input_constants.F:1056

input_constants::hfx_ri_do_2c_cholesky
integer, parameter, public hfx_ri_do_2c_cholesky
Definition input_constants.F:860

input_constants::do_qmmm_pcharge
integer, parameter, public do_qmmm_pcharge
Definition input_constants.F:396

input_constants::op_loc_berry
integer, parameter, public op_loc_berry
Definition input_constants.F:481

input_constants::tddfpt_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition input_constants.F:602

input_constants::mp2_method_direct
integer, parameter, public mp2_method_direct
Definition input_constants.F:1094

input_constants::no_solver
integer, parameter, public no_solver
Definition input_constants.F:1172

input_constants::negfrun_main
integer, parameter, public negfrun_main
Definition input_constants.F:1310

input_constants::use_diff
integer, parameter, public use_diff
Definition input_constants.F:1019

input_constants::do_diag_syevd
integer, parameter, public do_diag_syevd
Definition input_constants.F:75

input_constants::estimator_parea
integer, parameter, public estimator_parea
Definition input_constants.F:344

input_constants::dimer_init_random
integer, parameter, public dimer_init_random
Definition input_constants.F:558

input_constants::default_minimization_method_id
integer, parameter, public default_minimization_method_id
Definition input_constants.F:550

input_constants::linear_response_run
integer, parameter, public linear_response_run
Definition input_constants.F:128

input_constants::xas_3d_type
integer, parameter, public xas_3d_type
Definition input_constants.F:700

input_constants::wfi_linear_p_method_nr
integer, parameter, public wfi_linear_p_method_nr
Definition input_constants.F:247

input_constants::do_cell_pdb
integer, parameter, public do_cell_pdb
Definition input_constants.F:85

input_constants::outer_scf_cdft_constraint
integer, parameter, public outer_scf_cdft_constraint
Definition input_constants.F:751

input_constants::do_tamc
integer, parameter, public do_tamc
Definition input_constants.F:128

input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:247

input_constants::low_lbfgs
integer, parameter, public low_lbfgs
Definition input_constants.F:566

input_constants::alpha_imomm_default
real(kind=dp), parameter, public alpha_imomm_default
Definition input_constants.F:61

input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:260

input_constants::sgp_pseudo
integer, parameter, public sgp_pseudo
Definition input_constants.F:181

input_constants::wannier_projection
integer, parameter, public wannier_projection
Definition input_constants.F:1275

input_constants::helium_solute_intpot_none
integer, parameter, public helium_solute_intpot_none
Definition input_constants.F:333

input_constants::do_resp_minus_x_dir
integer, parameter, public do_resp_minus_x_dir
Definition input_constants.F:1145

input_constants::do_fist_pol_none
integer, parameter, public do_fist_pol_none
Definition input_constants.F:989

input_constants::do_ddapc_constraint
integer, parameter, public do_ddapc_constraint
Definition input_constants.F:747

input_constants::tblite_scc_mixer_none
integer, parameter, public tblite_scc_mixer_none
Definition input_constants.F:1385

input_constants::mao_projection
integer, parameter, public mao_projection
Definition input_constants.F:1275

input_constants::tblite_mixer_memory_inherit
integer, parameter, public tblite_mixer_memory_inherit
Definition input_constants.F:1391

input_constants::do_thermo_only_master
integer, parameter, public do_thermo_only_master
Definition input_constants.F:306

input_constants::do_resp_minus_y_dir
integer, parameter, public do_resp_minus_y_dir
Definition input_constants.F:1145

input_constants::broyden_type_1_explicit
integer, parameter, public broyden_type_1_explicit
Definition input_constants.F:770

input_constants::xas_not_excited
integer, parameter, public xas_not_excited
Definition input_constants.F:700

input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition input_constants.F:510

input_constants::hfx_ri_do_2c_diag
integer, parameter, public hfx_ri_do_2c_diag
Definition input_constants.F:860

input_constants::almo_domain_layout_atomic
integer, parameter, public almo_domain_layout_atomic
Definition input_constants.F:1024

input_constants::nvt_adiabatic_ensemble
integer, parameter, public nvt_adiabatic_ensemble
Definition input_constants.F:102

input_constants::rpa_exchange_sosex
integer, parameter, public rpa_exchange_sosex
Definition input_constants.F:1105

input_constants::do_se_lr_none
integer, parameter, public do_se_lr_none
Definition input_constants.F:291

input_constants::denominator_natoms
integer, parameter, public denominator_natoms
Definition input_constants.F:352

input_constants::ehrenfest
integer, parameter, public ehrenfest
Definition input_constants.F:128

input_constants::nph_uniaxial_ensemble
integer, parameter, public nph_uniaxial_ensemble
Definition input_constants.F:102

input_constants::do_dkh3_atom
integer, parameter, public do_dkh3_atom
Definition input_constants.F:172

input_constants::use_stillinger_weber_eip
integer, parameter, public use_stillinger_weber_eip
Definition input_constants.F:741

input_constants::no_guess
integer, parameter, public no_guess
Definition input_constants.F:208

input_constants::dump_pdb
integer, parameter, public dump_pdb
Definition input_constants.F:386

input_constants::helium_solute_intpot_ch5
integer, parameter, public helium_solute_intpot_ch5
Definition input_constants.F:333

input_constants::negfint_method_simpson
integer, parameter, public negfint_method_simpson
Definition input_constants.F:1308

input_constants::almo_mat_distr_molecular
integer, parameter, public almo_mat_distr_molecular
Definition input_constants.F:1028

input_constants::broy_mix
integer, parameter, public broy_mix
Definition input_constants.F:937

input_constants::do_fm_mom_conserv_none
integer, parameter, public do_fm_mom_conserv_none
Definition input_constants.F:416

input_constants::do_conn_off
integer, parameter, public do_conn_off
Definition input_constants.F:424

input_constants::eri_method_full_gpw
integer, parameter, public eri_method_full_gpw
Definition input_constants.F:1279

input_constants::tblite_guess_sad
integer, parameter, public tblite_guess_sad
Definition input_constants.F:1400

input_constants::do_qmmm_image_iter
integer, parameter, public do_qmmm_image_iter
Definition input_constants.F:396

input_constants::momtype_mom
integer, parameter, public momtype_mom
Definition input_constants.F:225

input_constants::estimator_wnumber
integer, parameter, public estimator_wnumber
Definition input_constants.F:344

input_constants::wfn_mix_orig_virtual
integer, parameter, public wfn_mix_orig_virtual
Definition input_constants.F:1341

input_constants::xas_dscf
integer, parameter, public xas_dscf
Definition input_constants.F:692

input_constants::do_rep_blocked
integer, parameter, public do_rep_blocked
Definition input_constants.F:98

input_constants::casci_canonical
integer, parameter, public casci_canonical
Definition input_constants.F:1275

input_constants::wfi_use_prev_rho_r_method_nr
integer, parameter, public wfi_use_prev_rho_r_method_nr
Definition input_constants.F:247

input_constants::broyden_type_2_ls
integer, parameter, public broyden_type_2_ls
Definition input_constants.F:770

input_constants::use_restart_wfn
integer, parameter, public use_restart_wfn
Definition input_constants.F:969

input_constants::do_loc_crazy
integer, parameter, public do_loc_crazy
Definition input_constants.F:465

input_constants::negfrun_fermilevel
integer, parameter, public negfrun_fermilevel
Definition input_constants.F:1310

input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition input_constants.F:885

input_constants::jacobian_fd2
integer, parameter, public jacobian_fd2
Definition input_constants.F:780

input_constants::do_loc_cs
integer, parameter, public do_loc_cs
Definition input_constants.F:465

input_constants::do_fm_mom_conserv_buffer
integer, parameter, public do_fm_mom_conserv_buffer
Definition input_constants.F:420

input_constants::high_lbfgs
integer, parameter, public high_lbfgs
Definition input_constants.F:566

input_constants::penalty_type_nlmo
integer, parameter, public penalty_type_nlmo
Definition input_constants.F:1051

input_constants::broyden_type_1
integer, parameter, public broyden_type_1
Definition input_constants.F:770

input_constants::do_wall_gaussian
integer, parameter, public do_wall_gaussian
Definition input_constants.F:377

input_constants::almo_domain_layout_molecular
integer, parameter, public almo_domain_layout_molecular
Definition input_constants.F:1024

input_constants::perm_cycle
integer, parameter, public perm_cycle
Definition input_constants.F:369

input_constants::tddfpt_singlet
integer, parameter, public tddfpt_singlet
Definition input_constants.F:596

input_constants::mp2_ri_optimize_basis
integer, parameter, public mp2_ri_optimize_basis
Definition input_constants.F:1094

input_constants::do_opt_basis
integer, parameter, public do_opt_basis
Definition input_constants.F:31

input_constants::xas_none
integer, parameter, public xas_none
Definition input_constants.F:692

input_constants::do_lri_inv_auto
integer, parameter, public do_lri_inv_auto
Definition input_constants.F:1161

input_constants::momproj_sum
integer, parameter, public momproj_sum
Definition input_constants.F:221

input_constants::tblite_cli_born_kernel_p16
integer, parameter, public tblite_cli_born_kernel_p16
Definition input_constants.F:1416

input_constants::radius_default
integer, parameter, public radius_default
Definition input_constants.F:659

input_constants::do_se_lr_ewald
integer, parameter, public do_se_lr_ewald
Definition input_constants.F:291

input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:760

input_constants::do_bondparm_vdw
integer, parameter, public do_bondparm_vdw
Definition input_constants.F:424

input_constants::propagator_rpmd
integer, parameter, public propagator_rpmd
Definition input_constants.F:315

input_constants::atomic_guess
integer, parameter, public atomic_guess
Definition input_constants.F:208

input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:894

input_constants::npt_i_ensemble
integer, parameter, public npt_i_ensemble
Definition input_constants.F:102

input_constants::trustr_dogleg
integer, parameter, public trustr_dogleg
Definition input_constants.F:1064

input_constants::linsolver_umfpack
integer, parameter, public linsolver_umfpack
Definition input_constants.F:1248

input_constants::ramp_env
integer, parameter, public ramp_env
Definition input_constants.F:973

input_constants::momtype_imom
integer, parameter, public momtype_imom
Definition input_constants.F:225

input_constants::gw_gf_gamma
integer, parameter, public gw_gf_gamma
Definition input_constants.F:1115

input_constants::use_aux_fit_basis_set
integer, parameter, public use_aux_fit_basis_set
Definition input_constants.F:877

input_constants::state_loc_mixed
integer, parameter, public state_loc_mixed
Definition input_constants.F:481

input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:616

input_constants::plus_u_lowdin
integer, parameter, public plus_u_lowdin
Definition input_constants.F:923

input_constants::rmsd_all
integer, parameter, public rmsd_all
Definition input_constants.F:94

input_constants::broyden_type_1_explicit_ls
integer, parameter, public broyden_type_1_explicit_ls
Definition input_constants.F:770

input_constants::ot_algo_irac
integer, parameter, public ot_algo_irac
Definition input_constants.F:524

input_constants::integrate_exact
integer, parameter, public integrate_exact
Definition input_constants.F:320

input_constants::canonicalize_cell_true
integer, parameter, public canonicalize_cell_true
Definition input_constants.F:90

input_constants::atom_no_run
integer, parameter, public atom_no_run
Definition input_constants.F:150

input_constants::almo_scf_diag
integer, parameter, public almo_scf_diag
Definition input_constants.F:1045

input_constants::do_conn_user
integer, parameter, public do_conn_user
Definition input_constants.F:424

input_constants::gto_cartesian
integer, parameter, public gto_cartesian
Definition input_constants.F:1328

input_constants::outer_scf_basis_center_opt
integer, parameter, public outer_scf_basis_center_opt
Definition input_constants.F:751

input_constants::pulay_mix
integer, parameter, public pulay_mix
Definition input_constants.F:937

input_constants::tddfpt_dipole_scf_moment
integer, parameter, public tddfpt_dipole_scf_moment
Definition input_constants.F:723

input_constants::kp_weights_w_auto
integer, parameter, public kp_weights_w_auto
Definition input_constants.F:1115

input_constants::gto_spherical
integer, parameter, public gto_spherical
Definition input_constants.F:1328

input_constants::hfx_do_eval_energy
integer, parameter, public hfx_do_eval_energy
Definition input_constants.F:856

input_constants::cholesky_dbcsr
integer, parameter, public cholesky_dbcsr
Definition input_constants.F:202

input_constants::ls_cluster_molecular
integer, parameter, public ls_cluster_molecular
Definition input_constants.F:998

input_constants::do_resp_z_dir
integer, parameter, public do_resp_z_dir
Definition input_constants.F:1145

input_constants::tblite_solver_gvd
integer, parameter, public tblite_solver_gvd
Definition input_constants.F:1405

input_constants::direct_p_mix
integer, parameter, public direct_p_mix
Definition input_constants.F:937

input_constants::mix_coupled
integer, parameter, public mix_coupled
Definition input_constants.F:814

input_constants::tblite_mixer_damping_default
real(kind=dp), parameter, public tblite_mixer_damping_default
Definition input_constants.F:1393

input_constants::broyden_type_2_explicit
integer, parameter, public broyden_type_2_explicit
Definition input_constants.F:770

input_constants::do_qmmm_link_pseudo
integer, parameter, public do_qmmm_link_pseudo
Definition input_constants.F:396

input_constants::current_gauge_atom
integer, parameter, public current_gauge_atom
Definition input_constants.F:515

input_constants::kg_tnadd_none
integer, parameter, public kg_tnadd_none
Definition input_constants.F:1185

input_constants::do_se_is_kdso_d
integer, parameter, public do_se_is_kdso_d
Definition input_constants.F:287

input_constants::kp_weights_w_uniform
integer, parameter, public kp_weights_w_uniform
Definition input_constants.F:1115

input_constants::gapw_1c_medium
integer, parameter, public gapw_1c_medium
Definition input_constants.F:237

input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:900

input_constants::do_loc_gapo
integer, parameter, public do_loc_gapo
Definition input_constants.F:465

input_constants::injmethod_evp
integer, parameter, public injmethod_evp
Definition input_constants.F:1248

input_constants::xas_4s_type
integer, parameter, public xas_4s_type
Definition input_constants.F:700

input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition input_constants.F:572

input_constants::do_qmmm_center_pbc_aware
integer, parameter, public do_qmmm_center_pbc_aware
Definition input_constants.F:303

input_constants::bse_iter_res_cond
integer, parameter, public bse_iter_res_cond
Definition input_constants.F:1369

input_constants::ms_guess_restart
integer, parameter, public ms_guess_restart
Definition input_constants.F:869

input_constants::current_gauge_r
integer, parameter, public current_gauge_r
Definition input_constants.F:515

input_constants::tblite_cli_solution_state_gsolv
integer, parameter, public tblite_cli_solution_state_gsolv
Definition input_constants.F:1420

input_constants::almo_deloc_xk
integer, parameter, public almo_deloc_xk
Definition input_constants.F:1036

input_constants::fxc_none
integer, parameter, public fxc_none
Definition input_constants.F:585

input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:915

input_constants::xas_tp_xhh
integer, parameter, public xas_tp_xhh
Definition input_constants.F:692

input_constants::ls_scf_pexsi
integer, parameter, public ls_scf_pexsi
Definition input_constants.F:1008

input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:619

input_constants::do_eri_mme
integer, parameter, public do_eri_mme
Definition input_constants.F:1293

input_constants::gw_gf_mic
integer, parameter, public gw_gf_mic
Definition input_constants.F:1115

input_constants::outer_scf_s2_constraint
integer, parameter, public outer_scf_s2_constraint
Definition input_constants.F:751

input_constants::do_stress_diagonal_anal
integer, parameter, public do_stress_diagonal_anal
Definition input_constants.F:454

input_constants::denominator_unity
integer, parameter, public denominator_unity
Definition input_constants.F:352

input_constants::ec_ot_atomic
integer, parameter, public ec_ot_atomic
Definition input_constants.F:1211

input_constants::manual_selection
integer, parameter, public manual_selection
Definition input_constants.F:1275

input_constants::do_qmmmx
integer, parameter, public do_qmmmx
Definition input_constants.F:49

input_constants::do_resp_minus_z_dir
integer, parameter, public do_resp_minus_z_dir
Definition input_constants.F:1145

input_constants::op_loc_boys
integer, parameter, public op_loc_boys
Definition input_constants.F:481

input_constants::default_ts_method_id
integer, parameter, public default_ts_method_id
Definition input_constants.F:550

input_constants::do_lri_opt_coeff
integer, parameter, public do_lri_opt_coeff
Definition input_constants.F:1167

input_constants::ot_algo_taylor_or_diag
integer, parameter, public ot_algo_taylor_or_diag
Definition input_constants.F:524

input_constants::ls_s_preconditioner_atomic
integer, parameter, public ls_s_preconditioner_atomic
Definition input_constants.F:994

input_constants::gth_pseudo
integer, parameter, public gth_pseudo
Definition input_constants.F:181

input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:650

input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:594

input_constants::wfi_use_guess_method_nr
integer, parameter, public wfi_use_guess_method_nr
Definition input_constants.F:247

input_constants::modified_broy_mix
integer, parameter, public modified_broy_mix
Definition input_constants.F:937

input_constants::ot_poly_irac
integer, parameter, public ot_poly_irac
Definition input_constants.F:525

input_constants::do_eip
integer, parameter, public do_eip
Definition input_constants.F:49

input_constants::sigma_pbe0_s1
integer, parameter, public sigma_pbe0_s1
Definition input_constants.F:1373

input_constants::ecp_pseudo
integer, parameter, public ecp_pseudo
Definition input_constants.F:181

input_constants::medium_lbfgs
integer, parameter, public medium_lbfgs
Definition input_constants.F:566

input_constants::history_guess
integer, parameter, public history_guess
Definition input_constants.F:208

input_constants::ls_scf_sign_submatrix
integer, parameter, public ls_scf_sign_submatrix
Definition input_constants.F:1011

input_constants::cholesky_off
integer, parameter, public cholesky_off
Definition input_constants.F:202

input_constants::linsolver_superlu
integer, parameter, public linsolver_superlu
Definition input_constants.F:1248

input_constants::cdft_charge_constraint
integer, parameter, public cdft_charge_constraint
Definition input_constants.F:799

input_constants::default_lbfgs_method_id
integer, parameter, public default_lbfgs_method_id
Definition input_constants.F:546

input_constants::do_nonrel_atom
integer, parameter, public do_nonrel_atom
Definition input_constants.F:172

input_constants::neutlead_bs
integer, parameter, public neutlead_bs
Definition input_constants.F:1248

input_constants::do_loc_cpo_random
integer, parameter, public do_loc_cpo_random
Definition input_constants.F:474

input_constants::tblite_guess_eeq
integer, parameter, public tblite_guess_eeq
Definition input_constants.F:1400

input_constants::matrixinv_rgf
integer, parameter, public matrixinv_rgf
Definition input_constants.F:1248

input_constants::dimer_init_molden
integer, parameter, public dimer_init_molden
Definition input_constants.F:558

input_constants::perm_plain
integer, parameter, public perm_plain
Definition input_constants.F:369

input_constants::constant_env
integer, parameter, public constant_env
Definition input_constants.F:973

input_constants::isokin_ensemble
integer, parameter, public isokin_ensemble
Definition input_constants.F:102

input_constants::tblite_cli_solution_state_reference
integer, parameter, public tblite_cli_solution_state_reference
Definition input_constants.F:1420

input_constants::clustering_small_on_larger
integer, parameter, public clustering_small_on_larger
Definition input_constants.F:828

input_constants::do_cn
integer, parameter, public do_cn
Definition input_constants.F:965

input_constants::tblite_cli_born_kernel_still
integer, parameter, public tblite_cli_born_kernel_still
Definition input_constants.F:1416

input_constants::hfx_do_eval_forces
integer, parameter, public hfx_do_eval_forces
Definition input_constants.F:856

input_constants::smear_list
integer, parameter, public smear_list
Definition input_constants.F:928

input_constants::ls_scf_line_search_3point_2d
integer, parameter, public ls_scf_line_search_3point_2d
Definition input_constants.F:1016

input_constants::xc_funct_beefvdw
integer, parameter, public xc_funct_beefvdw
Definition input_constants.F:572

input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1185

input_constants::do_dkh0_atom
integer, parameter, public do_dkh0_atom
Definition input_constants.F:172

input_constants::ri_rpa_g0w0_crossing_bisection
integer, parameter, public ri_rpa_g0w0_crossing_bisection
Definition input_constants.F:1115

input_constants::ipea1xtb
integer, parameter, public ipea1xtb
Definition input_constants.F:1379

input_constants::tblite_cli_solvation_gb
integer, parameter, public tblite_cli_solvation_gb
Definition input_constants.F:1409

input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1241

input_constants::tddfpt_excitations
integer, parameter, public tddfpt_excitations
Definition input_constants.F:614

input_constants::orb_dz2
integer, parameter, public orb_dz2
Definition input_constants.F:499

input_constants::jacobian_fd1
integer, parameter, public jacobian_fd1
Definition input_constants.F:780

input_constants::do_method_pw
integer, parameter, public do_method_pw
Definition input_constants.F:260

input_constants::negfint_method_cc
integer, parameter, public negfint_method_cc
Definition input_constants.F:1308

input_constants::do_coord_cif
integer, parameter, public do_coord_cif
Definition input_constants.F:424

input_constants::do_mat_read
integer, parameter, public do_mat_read
Definition input_constants.F:78

input_constants::no_mix
integer, parameter, public no_mix
Definition input_constants.F:937

input_constants::oe_none
integer, parameter, public oe_none
Definition input_constants.F:608

input_constants::broyden_type_2
integer, parameter, public broyden_type_2
Definition input_constants.F:770

input_constants::nph_uniaxial_damped_ensemble
integer, parameter, public nph_uniaxial_damped_ensemble
Definition input_constants.F:102

input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1185

input_constants::do_fm_mom_conserv_equal_f
integer, parameter, public do_fm_mom_conserv_equal_f
Definition input_constants.F:416

input_constants::do_fe_ui
integer, parameter, public do_fe_ui
Definition input_constants.F:373

input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:589

input_constants::optimizer_diis
integer, parameter, public optimizer_diis
Definition input_constants.F:1067

input_constants::ms_guess_restart_vec
integer, parameter, public ms_guess_restart_vec
Definition input_constants.F:869

input_constants::wfc_mm_style_gemm
integer, parameter, public wfc_mm_style_gemm
Definition input_constants.F:1094

input_constants::helium_forces_last
integer, parameter, public helium_forces_last
Definition input_constants.F:341

input_constants::radius_qmmm_default
real(kind=dp), parameter, public radius_qmmm_default
Definition input_constants.F:61

input_constants::npe_f_ensemble
integer, parameter, public npe_f_ensemble
Definition input_constants.F:102

input_constants::calc_once_done
integer, parameter, public calc_once_done
Definition input_constants.F:412

input_constants::do_conn_amb7
integer, parameter, public do_conn_amb7
Definition input_constants.F:424

input_constants::hfx_library_is_libgint
integer, parameter, public hfx_library_is_libgint
Definition input_constants.F:864

input_constants::xas_2p_type
integer, parameter, public xas_2p_type
Definition input_constants.F:700

input_constants::xc_kernel_method_best
integer, parameter, public xc_kernel_method_best
Definition input_constants.F:730

input_constants::helium_mdist_gaussian
integer, parameter, public helium_mdist_gaussian
Definition input_constants.F:362

input_constants::sccs_derivative_cd5
integer, parameter, public sccs_derivative_cd5
Definition input_constants.F:1231

input_constants::ot_mini_cg
integer, parameter, public ot_mini_cg
Definition input_constants.F:523

input_constants::do_method_undef
integer, parameter, public do_method_undef
Definition input_constants.F:260

input_constants::do_wall_quartic
integer, parameter, public do_wall_quartic
Definition input_constants.F:377

input_constants::kerker_mix
integer, parameter, public kerker_mix
Definition input_constants.F:937

input_constants::ec_mo_solver
integer, parameter, public ec_mo_solver
Definition input_constants.F:1215

input_constants::xas_dip_len
integer, parameter, public xas_dip_len
Definition input_constants.F:711

input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:900

input_constants::linsolver_mumps
integer, parameter, public linsolver_mumps
Definition input_constants.F:1248

input_constants::tblite_solver_gvr
integer, parameter, public tblite_solver_gvr
Definition input_constants.F:1405

input_constants::bqb_opt_normal
integer, parameter, public bqb_opt_normal
Definition input_constants.F:672

input_constants::do_fist_pol_sc
integer, parameter, public do_fist_pol_sc
Definition input_constants.F:989

input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:528

input_constants::cholesky_reduce
integer, parameter, public cholesky_reduce
Definition input_constants.F:202

input_constants::current_gauge_r_and_step_func
integer, parameter, public current_gauge_r_and_step_func
Definition input_constants.F:515

input_constants::do_cell_cif
integer, parameter, public do_cell_cif
Definition input_constants.F:85

input_constants::bqb_opt_off
integer, parameter, public bqb_opt_off
Definition input_constants.F:672

input_constants::xas_dip_vel
integer, parameter, public xas_dip_vel
Definition input_constants.F:711

input_constants::rel_zora_mp
integer, parameter, public rel_zora_mp
Definition input_constants.F:631

input_constants::no_conf
integer, parameter, public no_conf
Definition input_constants.F:187

input_constants::debug_run
integer, parameter, public debug_run
Definition input_constants.F:128

input_constants::almo_scf_guess
integer, parameter, public almo_scf_guess
Definition input_constants.F:208

input_constants::eri_operator_gaussian
integer, parameter, public eri_operator_gaussian
Definition input_constants.F:1281

input_constants::clustering_h_on_heavier
integer, parameter, public clustering_h_on_heavier
Definition input_constants.F:828

input_constants::sccs_saa_andreussi
integer, parameter, public sccs_saa_andreussi
Definition input_constants.F:1226

input_constants::cdft2ot
integer, parameter, public cdft2ot
Definition input_constants.F:795

input_constants::do_cell_xsc
integer, parameter, public do_cell_xsc
Definition input_constants.F:85

input_constants::almo_frz_crystal
integer, parameter, public almo_frz_crystal
Definition input_constants.F:228

input_constants::smeagol_bulklead_leftright
integer, parameter, public smeagol_bulklead_leftright
Definition input_constants.F:1425

input_constants::gw_print_exx
integer, parameter, public gw_print_exx
Definition input_constants.F:1115

input_constants::mao_basis_orb
integer, parameter, public mao_basis_orb
Definition input_constants.F:679

input_constants::do_qmmm_coulomb
integer, parameter, public do_qmmm_coulomb
Definition input_constants.F:396

input_constants::plus_u_mulliken_charges
integer, parameter, public plus_u_mulliken_charges
Definition input_constants.F:923

input_constants::do_qmmm_center_never
integer, parameter, public do_qmmm_center_never
Definition input_constants.F:299

input_constants::oe_shift
integer, parameter, public oe_shift
Definition input_constants.F:608

input_constants::fix_y
integer, parameter, public fix_y
Definition input_constants.F:1299

input_constants::do_test
integer, parameter, public do_test
Definition input_constants.F:31

input_constants::wfi_gext_proj_qtr_nr
integer, parameter, public wfi_gext_proj_qtr_nr
Definition input_constants.F:247

input_constants::high_spin_roks
integer, parameter, public high_spin_roks
Definition input_constants.F:810

input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:834

input_constants::smeagol_bulklead_left
integer, parameter, public smeagol_bulklead_left
Definition input_constants.F:1425

input_constants::almo_scf_skip
integer, parameter, public almo_scf_skip
Definition input_constants.F:1045

input_constants::dump_extxyz
integer, parameter, public dump_extxyz
Definition input_constants.F:386

input_constants::rho_qtbm
integer, parameter, public rho_qtbm
Definition input_constants.F:1248

input_constants::tddfpt_lanczos
integer, parameter, public tddfpt_lanczos
Definition input_constants.F:600

input_constants::do_multipole_section_off
integer, parameter, public do_multipole_section_off
Definition input_constants.F:281

input_constants::do_conn_psf
integer, parameter, public do_conn_psf
Definition input_constants.F:424

input_constants::do_loc_lumo
integer, parameter, public do_loc_lumo
Definition input_constants.F:494

input_constants::fix_none
integer, parameter, public fix_none
Definition input_constants.F:1299

input_constants::transport_localscf
integer, parameter, public transport_localscf
Definition input_constants.F:1248

input_constants::do_loc_min
integer, parameter, public do_loc_min
Definition input_constants.F:481

input_constants::xc_funct_pade
integer, parameter, public xc_funct_pade
Definition input_constants.F:572

input_constants::tddfpt_triplet
integer, parameter, public tddfpt_triplet
Definition input_constants.F:596

input_constants::use_scf_wfn
integer, parameter, public use_scf_wfn
Definition input_constants.F:969

input_constants::cholesky_inverse
integer, parameter, public cholesky_inverse
Definition input_constants.F:202

input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:915

input_constants::do_lri_opt_all
integer, parameter, public do_lri_opt_all
Definition input_constants.F:1167

input_constants::do_qmmm_link_gho
integer, parameter, public do_qmmm_link_gho
Definition input_constants.F:396

input_constants::rel_zora
integer, parameter, public rel_zora
Definition input_constants.F:628

input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:894

input_constants::langevin_ensemble
integer, parameter, public langevin_ensemble
Definition input_constants.F:102

input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition input_constants.F:572

input_constants::vdw_nl_drsll
integer, parameter, public vdw_nl_drsll
Definition input_constants.F:623

input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition input_constants.F:1185

input_constants::tblite_scc_mixer_tblite
integer, parameter, public tblite_scc_mixer_tblite
Definition input_constants.F:1385

input_constants::xc_kernel_method_analytic
integer, parameter, public xc_kernel_method_analytic
Definition input_constants.F:730

input_constants::tblite_mixer_iterations_default
integer, parameter, public tblite_mixer_iterations_default
Definition input_constants.F:1391

input_constants::do_fist
integer, parameter, public do_fist
Definition input_constants.F:49

input_constants::orb_s
integer, parameter, public orb_s
Definition input_constants.F:499

input_constants::rtp_localize_each
integer, parameter, public rtp_localize_each
Definition input_constants.F:978

input_constants::do_qmmm_wall_quadratic
integer, parameter, public do_qmmm_wall_quadratic
Definition input_constants.F:396

input_constants::fftw_plan_estimate
integer, parameter, public fftw_plan_estimate
Definition input_constants.F:950

input_constants::do_qmmm
integer, parameter, public do_qmmm
Definition input_constants.F:49

input_constants::ec_ot_diag
integer, parameter, public ec_ot_diag
Definition input_constants.F:1203

input_constants::do_wall_reflective
integer, parameter, public do_wall_reflective
Definition input_constants.F:377

input_constants::do_uhf_atom
integer, parameter, public do_uhf_atom
Definition input_constants.F:166

input_constants::id_development_version
integer, parameter, public id_development_version
Definition input_constants.F:27

input_constants::do_region_molecule
integer, parameter, public do_region_molecule
Definition input_constants.F:424

input_constants::ot_mini_diis
integer, parameter, public ot_mini_diis
Definition input_constants.F:523

input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:894

input_constants::bse_singlet
integer, parameter, public bse_singlet
Definition input_constants.F:1350

input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:284

input_constants::upf_pseudo
integer, parameter, public upf_pseudo
Definition input_constants.F:181

input_constants::xc_pot_energy_xc_functional
integer, parameter, public xc_pot_energy_xc_functional
Definition input_constants.F:643

input_constants::npe_i_ensemble
integer, parameter, public npe_i_ensemble
Definition input_constants.F:102

input_constants::do_thermo_al
integer, parameter, public do_thermo_al
Definition input_constants.F:117

input_constants::do_potential_gaussian
integer, parameter, public do_potential_gaussian
Definition input_constants.F:834

input_constants::xalmo_trial_simplex
integer, parameter, public xalmo_trial_simplex
Definition input_constants.F:1077

input_constants::z_solver_cg
integer, parameter, public z_solver_cg
Definition input_constants.F:1109

input_constants::embed_level_shift
integer, parameter, public embed_level_shift
Definition input_constants.F:1317

input_constants::matrixinv_pardiso
integer, parameter, public matrixinv_pardiso
Definition input_constants.F:1248

input_constants::use_uff_vdw_radii
integer, parameter, public use_uff_vdw_radii
Definition input_constants.F:1145

input_constants::cg_fletcher
integer, parameter, public cg_fletcher
Definition input_constants.F:1056

input_constants::bse_fulldiag
integer, parameter, public bse_fulldiag
Definition input_constants.F:1354

input_constants::mix_restrained
integer, parameter, public mix_restrained
Definition input_constants.F:814

input_constants::cg_fletcher_reeves
integer, parameter, public cg_fletcher_reeves
Definition input_constants.F:1056

input_constants::wfn_mix_orig_external
integer, parameter, public wfn_mix_orig_external
Definition input_constants.F:1341

input_constants::diag_ot
integer, parameter, public diag_ot
Definition input_constants.F:540

input_constants::smeagol_integraltype_gauss_chebyshev
integer, parameter, public smeagol_integraltype_gauss_chebyshev
Definition input_constants.F:1432

input_constants::ec_ot_gs
integer, parameter, public ec_ot_gs
Definition input_constants.F:1211

input_constants::xas_2s_type
integer, parameter, public xas_2s_type
Definition input_constants.F:700

input_constants::xas_tp_xfh
integer, parameter, public xas_tp_xfh
Definition input_constants.F:692

input_constants::voro_radii_vdw
integer, parameter, public voro_radii_vdw
Definition input_constants.F:666

input_constants::helium_solute_intpot_runner_io
integer, parameter, public helium_solute_intpot_runner_io
Definition input_constants.F:333

input_constants::penalty_type_none
integer, parameter, public penalty_type_none
Definition input_constants.F:1051

input_constants::tddfpt_spin_flip
integer, parameter, public tddfpt_spin_flip
Definition input_constants.F:596

input_constants::model_block_surface
integer, parameter, public model_block_surface
Definition input_constants.F:823

input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:260

input_constants::do_embed
integer, parameter, public do_embed
Definition input_constants.F:49

input_constants::ri_rpa_method_gpw
integer, parameter, public ri_rpa_method_gpw
Definition input_constants.F:1094

input_constants::outer_scf_ddapc_constraint
integer, parameter, public outer_scf_ddapc_constraint
Definition input_constants.F:751

input_constants::helium_mdist_quadratic
integer, parameter, public helium_mdist_quadratic
Definition input_constants.F:362

input_constants::orb_py
integer, parameter, public orb_py
Definition input_constants.F:499

input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:535

input_constants::denominator_rperp2
integer, parameter, public denominator_rperp2
Definition input_constants.F:352

input_constants::bse_triplet
integer, parameter, public bse_triplet
Definition input_constants.F:1350

input_constants::xalmo_prec_domain
integer, parameter, public xalmo_prec_domain
Definition input_constants.F:1071

input_constants::do_qmmm_wall_reflective
integer, parameter, public do_qmmm_wall_reflective
Definition input_constants.F:396

input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:900

input_constants::xas_tdp_by_kind
integer, parameter, public xas_tdp_by_kind
Definition input_constants.F:717

input_constants::e_dens_total_density
integer, parameter, public e_dens_total_density
Definition input_constants.F:1346

input_constants::do_sm
integer, parameter, public do_sm
Definition input_constants.F:191

input_constants::callgraph_master
integer, parameter, public callgraph_master
Definition input_constants.F:1177

input_constants::optimizer_lin_eq_pcg
integer, parameter, public optimizer_lin_eq_pcg
Definition input_constants.F:1067

input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:900

input_constants::gapw_1c_small
integer, parameter, public gapw_1c_small
Definition input_constants.F:237

input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:396

input_constants::injsign_positive
integer, parameter, public injsign_positive
Definition input_constants.F:1248

input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:900

input_constants::ri_mp2_method_gpw
integer, parameter, public ri_mp2_method_gpw
Definition input_constants.F:1094

input_constants::do_skip_12
integer, parameter, public do_skip_12
Definition input_constants.F:424

input_constants::ls_s_inversion_none
integer, parameter, public ls_s_inversion_none
Definition input_constants.F:1001

input_constants::bse_screening_w0
integer, parameter, public bse_screening_w0
Definition input_constants.F:1363

input_constants::contracted_gto
integer, parameter, public contracted_gto
Definition input_constants.F:160

input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:751

input_constants::bqb_opt_exhaustive
integer, parameter, public bqb_opt_exhaustive
Definition input_constants.F:672

input_constants::almo_deloc_xalmo_x
integer, parameter, public almo_deloc_xalmo_x
Definition input_constants.F:1036

input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:885

input_constants::ls_s_sqrt_proot
integer, parameter, public ls_s_sqrt_proot
Definition input_constants.F:1005

input_constants::do_qmmm_center_grid
integer, parameter, public do_qmmm_center_grid
Definition input_constants.F:396

input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:260

input_constants::rtp_localize_none
integer, parameter, public rtp_localize_none
Definition input_constants.F:978

input_constants::int_ldos_x
integer, parameter, public int_ldos_x
Definition input_constants.F:1115

input_constants::do_b_neb
integer, parameter, public do_b_neb
Definition input_constants.F:191

input_constants::plus_u_mulliken
integer, parameter, public plus_u_mulliken
Definition input_constants.F:923

input_constants::charge_scale_factor
real(kind=dp), parameter, public charge_scale_factor
Definition input_constants.F:61

input_constants::mao_basis_ext
integer, parameter, public mao_basis_ext
Definition input_constants.F:679

input_constants::helium_mdist_uniform
integer, parameter, public helium_mdist_uniform
Definition input_constants.F:362

input_constants::fix_z
integer, parameter, public fix_z
Definition input_constants.F:1299

input_constants::radius_user
integer, parameter, public radius_user
Definition input_constants.F:659

input_constants::dump_atomic
integer, parameter, public dump_atomic
Definition input_constants.F:386

input_constants::almo_frz_none
integer, parameter, public almo_frz_none
Definition input_constants.F:228

input_constants::default_bfgs_method_id
integer, parameter, public default_bfgs_method_id
Definition input_constants.F:546

input_constants::embed_resp
integer, parameter, public embed_resp
Definition input_constants.F:1322

input_constants::kg_color_greedy
integer, parameter, public kg_color_greedy
Definition input_constants.F:1182

input_constants::random_guess
integer, parameter, public random_guess
Definition input_constants.F:208

input_constants::state_loc_none
integer, parameter, public state_loc_none
Definition input_constants.F:481

input_constants::xas_3p_type
integer, parameter, public xas_3p_type
Definition input_constants.F:700

input_constants::current_orb_center_box
integer, parameter, public current_orb_center_box
Definition input_constants.F:515

input_constants::xas_tp_fh
integer, parameter, public xas_tp_fh
Definition input_constants.F:692

input_constants::tblite_cli_solution_state_bar1mol
integer, parameter, public tblite_cli_solution_state_bar1mol
Definition input_constants.F:1420

input_constants::default_cg_method_id
integer, parameter, public default_cg_method_id
Definition input_constants.F:546

input_constants::do_add
integer, parameter, public do_add
Definition input_constants.F:640

input_constants::do_conn_generate
integer, parameter, public do_conn_generate
Definition input_constants.F:424

input_constants::neutlead_dos
integer, parameter, public neutlead_dos
Definition input_constants.F:1248

input_constants::default_dimer_method_id
integer, parameter, public default_dimer_method_id
Definition input_constants.F:555

input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:900

input_constants::eri_method_gpw_ht
integer, parameter, public eri_method_gpw_ht
Definition input_constants.F:1279

input_constants::tddfpt_dipole_velocity
integer, parameter, public tddfpt_dipole_velocity
Definition input_constants.F:723

input_constants::do_band_collective
integer, parameter, public do_band_collective
Definition input_constants.F:68

input_constants::xas_tp_flex
integer, parameter, public xas_tp_flex
Definition input_constants.F:692

input_constants::do_iaoloc_pm4
integer, parameter, public do_iaoloc_pm4
Definition input_constants.F:684

input_constants::tblite_cli_solvation_alpb
integer, parameter, public tblite_cli_solvation_alpb
Definition input_constants.F:1409

input_constants::dump_dcd_aligned_cell
integer, parameter, public dump_dcd_aligned_cell
Definition input_constants.F:386

input_constants::do_sirius
integer, parameter, public do_sirius
Definition input_constants.F:49

input_constants::do_stress_diagonal_numer
integer, parameter, public do_stress_diagonal_numer
Definition input_constants.F:454

input_constants::almo_scf_trustr
integer, parameter, public almo_scf_trustr
Definition input_constants.F:1045

input_constants::do_constr_molec
integer, parameter, public do_constr_molec
Definition input_constants.F:81

input_constants::do_wall_quadratic
integer, parameter, public do_wall_quadratic
Definition input_constants.F:377

input_constants::current_orb_center_common
integer, parameter, public current_orb_center_common
Definition input_constants.F:515

input_constants::do_region_thermal
integer, parameter, public do_region_thermal
Definition input_constants.F:424

input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:528

input_constants::sigma_pbe_s1
integer, parameter, public sigma_pbe_s1
Definition input_constants.F:1373

input_constants::transformation_stage
integer, parameter, public transformation_stage
Definition input_constants.F:311

input_constants::smear_gaussian
integer, parameter, public smear_gaussian
Definition input_constants.F:928

input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:915

input_constants::helium_sampling_worm
integer, parameter, public helium_sampling_worm
Definition input_constants.F:358

input_constants::do_iaoloc_l1
integer, parameter, public do_iaoloc_l1
Definition input_constants.F:684

input_constants::tblite_mixer_max_weight_default
real(kind=dp), parameter, public tblite_mixer_max_weight_default
Definition input_constants.F:1393

input_constants::ls_s_sqrt_ns
integer, parameter, public ls_s_sqrt_ns
Definition input_constants.F:1005

input_constants::injsign_negative
integer, parameter, public injsign_negative
Definition input_constants.F:1248

input_constants::xas_scf_default
integer, parameter, public xas_scf_default
Definition input_constants.F:713

input_constants::ms_guess_molden
integer, parameter, public ms_guess_molden
Definition input_constants.F:869

input_constants::ls_s_preconditioner_none
integer, parameter, public ls_s_preconditioner_none
Definition input_constants.F:994

input_constants::use_p_lri_basis_set
integer, parameter, public use_p_lri_basis_set
Definition input_constants.F:877

input_constants::bse_tda
integer, parameter, public bse_tda
Definition input_constants.F:1358

input_constants::poly_conf
integer, parameter, public poly_conf
Definition input_constants.F:187

input_constants::do_fm_mom_conserv_qm
integer, parameter, public do_fm_mom_conserv_qm
Definition input_constants.F:420

input_constants::ls_scf_sign_proot
integer, parameter, public ls_scf_sign_proot
Definition input_constants.F:1011

input_constants::do_dgemm_blas
integer, parameter, public do_dgemm_blas
Definition input_constants.F:955

input_constants::embed_quasi_newton
integer, parameter, public embed_quasi_newton
Definition input_constants.F:1317

input_constants::bse_both
integer, parameter, public bse_both
Definition input_constants.F:1358

input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:900

input_constants::scan_xy
integer, parameter, public scan_xy
Definition input_constants.F:1332

input_constants::do_iaoloc_enone
integer, parameter, public do_iaoloc_enone
Definition input_constants.F:684

input_constants::tblite_cli_born_kernel_auto
integer, parameter, public tblite_cli_born_kernel_auto
Definition input_constants.F:1416

input_constants::xas_4f_type
integer, parameter, public xas_4f_type
Definition input_constants.F:700

input_constants::do_band
integer, parameter, public do_band
Definition input_constants.F:128

input_constants::md_init_default
integer, parameter, public md_init_default
Definition input_constants.F:124

input_constants::almo_deloc_x
integer, parameter, public almo_deloc_x
Definition input_constants.F:1036

input_constants::do_d_neb
integer, parameter, public do_d_neb
Definition input_constants.F:191

input_constants::ot_precond_solver_inv_chol
integer, parameter, public ot_precond_solver_inv_chol
Definition input_constants.F:535

input_constants::kg_color_dsatur
integer, parameter, public kg_color_dsatur
Definition input_constants.F:1182

input_constants::do_tree_mc
integer, parameter, public do_tree_mc
Definition input_constants.F:31

input_constants::do_qmmm_center_setup_only
integer, parameter, public do_qmmm_center_setup_only
Definition input_constants.F:299

input_constants::smeagol_bulklead_right
integer, parameter, public smeagol_bulklead_right
Definition input_constants.F:1425

input_constants::do_thermo_csvr
integer, parameter, public do_thermo_csvr
Definition input_constants.F:117

input_constants::almo_scf_dm_sign
integer, parameter, public almo_scf_dm_sign
Definition input_constants.F:1045

input_constants::virt_minimal
integer, parameter, public virt_minimal
Definition input_constants.F:1083

input_constants::matrix_init_cholesky
integer, parameter, public matrix_init_cholesky
Definition input_constants.F:324

input_constants::do_second_rotation_step
integer, parameter, public do_second_rotation_step
Definition input_constants.F:561

input_constants::bsse_run
integer, parameter, public bsse_run
Definition input_constants.F:128

input_constants::state_loc_list
integer, parameter, public state_loc_list
Definition input_constants.F:481

input_constants::do_lri_opt_exps
integer, parameter, public do_lri_opt_exps
Definition input_constants.F:1167

input_constants::shape_function_density
integer, parameter, public shape_function_density
Definition input_constants.F:655

input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:260

input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:751

input_constants::id_release_version
integer, parameter, public id_release_version
Definition input_constants.F:27

input_constants::radius_covalent
integer, parameter, public radius_covalent
Definition input_constants.F:659

input_constants::ls_scf_trs4
integer, parameter, public ls_scf_trs4
Definition input_constants.F:1008

input_constants::gapw_1c_orb
integer, parameter, public gapw_1c_orb
Definition input_constants.F:237

input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:900

input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:834

input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:650

input_constants::mimic_run
integer, parameter, public mimic_run
Definition input_constants.F:128

input_constants::do_resp_y_dir
integer, parameter, public do_resp_y_dir
Definition input_constants.F:1145

input_constants::do_opt_all
integer, parameter, public do_opt_all
Definition input_constants.F:1155

input_constants::do_multipole_section_on
integer, parameter, public do_multipole_section_on
Definition input_constants.F:281

input_constants::jacobian_fd1_backward
integer, parameter, public jacobian_fd1_backward
Definition input_constants.F:780

input_constants::do_pwgrid_ns_fullspace
integer, parameter, public do_pwgrid_ns_fullspace
Definition input_constants.F:243

input_constants::mao_basis_prim
integer, parameter, public mao_basis_prim
Definition input_constants.F:679

input_constants::gapw_1c_very_large
integer, parameter, public gapw_1c_very_large
Definition input_constants.F:237

input_constants::energy_force_run
integer, parameter, public energy_force_run
Definition input_constants.F:128

input_constants::almo_scf_pcg
integer, parameter, public almo_scf_pcg
Definition input_constants.F:1045

input_constants::do_dkh2_atom
integer, parameter, public do_dkh2_atom
Definition input_constants.F:172

input_constants::do_first_rotation_step
integer, parameter, public do_first_rotation_step
Definition input_constants.F:561

input_constants::orb_dyz
integer, parameter, public orb_dyz
Definition input_constants.F:499

input_constants::do_conn_mol_set
integer, parameter, public do_conn_mol_set
Definition input_constants.F:424

input_constants::tblite_mixer_omega0_default
real(kind=dp), parameter, public tblite_mixer_omega0_default
Definition input_constants.F:1393

input_constants::no_pseudo
integer, parameter, public no_pseudo
Definition input_constants.F:181

input_constants::bse_iter_en_cond
integer, parameter, public bse_iter_en_cond
Definition input_constants.F:1369

input_constants::weight_type_unit
integer, parameter, public weight_type_unit
Definition input_constants.F:71

input_constants::do_fe_meta
integer, parameter, public do_fe_meta
Definition input_constants.F:373

input_constants::rtp_method_bse
integer, parameter, public rtp_method_bse
Definition input_constants.F:982

input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:260

input_constants::scan_xz
integer, parameter, public scan_xz
Definition input_constants.F:1332

input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition input_constants.F:602

input_constants::do_uks_atom
integer, parameter, public do_uks_atom
Definition input_constants.F:166

input_constants::z_solver_sd
integer, parameter, public z_solver_sd
Definition input_constants.F:1109

input_constants::smeagol_integraltype_gauss_legendre
integer, parameter, public smeagol_integraltype_gauss_legendre
Definition input_constants.F:1432

input_constants::rtp_localize_once
integer, parameter, public rtp_localize_once
Definition input_constants.F:978

input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:528

input_constants::admms_type
integer, parameter, public admms_type
Definition input_constants.F:915

input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:894

input_constants::rlaxisint_gausschebyshev
integer, parameter, public rlaxisint_gausschebyshev
Definition input_constants.F:1248

input_constants::silent_lbfgs
integer, parameter, public silent_lbfgs
Definition input_constants.F:566

input_constants::virt_full
integer, parameter, public virt_full
Definition input_constants.F:1083

input_constants::jacobian_fd2_backward
integer, parameter, public jacobian_fd2_backward
Definition input_constants.F:780

input_constants::eri_operator_erfc
integer, parameter, public eri_operator_erfc
Definition input_constants.F:1281

input_constants::ls_2pnt
integer, parameter, public ls_2pnt
Definition input_constants.F:526

input_constants::barrier_conf
integer, parameter, public barrier_conf
Definition input_constants.F:187

input_constants::bse_screening_alpha
integer, parameter, public bse_screening_alpha
Definition input_constants.F:1363

input_constants::smear_mv
integer, parameter, public smear_mv
Definition input_constants.F:928

input_constants::almo_frz_isolated
integer, parameter, public almo_frz_isolated
Definition input_constants.F:228

input_constants::rel_dkh
integer, parameter, public rel_dkh
Definition input_constants.F:628

input_constants::almo_mat_distr_atomic
integer, parameter, public almo_mat_distr_atomic
Definition input_constants.F:1028

input_constants::ls_none
integer, parameter, public ls_none
Definition input_constants.F:526

input_constants::callgraph_none
integer, parameter, public callgraph_none
Definition input_constants.F:1177

input_constants::do_potential_mix_lg
integer, parameter, public do_potential_mix_lg
Definition input_constants.F:834

input_constants::mp2_method_gpw
integer, parameter, public mp2_method_gpw
Definition input_constants.F:1094

input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:885

input_constants::xc_kernel_method_numeric
integer, parameter, public xc_kernel_method_numeric
Definition input_constants.F:730

input_constants::matrixinv_pexsi
integer, parameter, public matrixinv_pexsi
Definition input_constants.F:1248

input_constants::embed_none
integer, parameter, public embed_none
Definition input_constants.F:1322

input_constants::use_lri_basis_set
integer, parameter, public use_lri_basis_set
Definition input_constants.F:877

input_constants::do_numeric
integer, parameter, public do_numeric
Definition input_constants.F:156

input_constants::atom_basis_run
integer, parameter, public atom_basis_run
Definition input_constants.F:150

input_constants::do_iaoloc_pm2
integer, parameter, public do_iaoloc_pm2
Definition input_constants.F:684

input_constants::state_loc_range
integer, parameter, public state_loc_range
Definition input_constants.F:481

input_constants::g0w0
integer, parameter, public g0w0
Definition input_constants.F:1115

input_constants::embed_fa
integer, parameter, public embed_fa
Definition input_constants.F:1322

input_constants::xc_pot_energy_none
integer, parameter, public xc_pot_energy_none
Definition input_constants.F:643

input_constants::do_optimize_input
integer, parameter, public do_optimize_input
Definition input_constants.F:31

input_constants::do_resp_x_dir
integer, parameter, public do_resp_x_dir
Definition input_constants.F:1145

input_constants::do_adiabatic_model_pade
integer, parameter, public do_adiabatic_model_pade
Definition input_constants.F:853

input_constants::lr_gtensor
integer, parameter, public lr_gtensor
Definition input_constants.F:735

input_constants::ms_guess_atomic
integer, parameter, public ms_guess_atomic
Definition input_constants.F:869

input_constants::trustr_cauchy
integer, parameter, public trustr_cauchy
Definition input_constants.F:1064

input_constants::do_atom
integer, parameter, public do_atom
Definition input_constants.F:31

input_constants::scan_y
integer, parameter, public scan_y
Definition input_constants.F:1332

input_constants::do_zoramp_atom
integer, parameter, public do_zoramp_atom
Definition input_constants.F:172

input_constants::ls_scf_sign
integer, parameter, public ls_scf_sign
Definition input_constants.F:1008

input_constants::do_eb
integer, parameter, public do_eb
Definition input_constants.F:191

input_constants::xas_tdp_uks
integer, parameter, public xas_tdp_uks
Definition input_constants.F:717

input_constants::int_ldos_z
integer, parameter, public int_ldos_z
Definition input_constants.F:1115

input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:528

input_constants::mix_generic
integer, parameter, public mix_generic
Definition input_constants.F:814

input_constants::dispersion_none
integer, parameter, public dispersion_none
Definition input_constants.F:1241

input_constants::ms_guess_bfgs
integer, parameter, public ms_guess_bfgs
Definition input_constants.F:869

input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1226

input_constants::integrate_numeric
integer, parameter, public integrate_numeric
Definition input_constants.F:320

input_constants::ls_fit
integer, parameter, public ls_fit
Definition input_constants.F:526

input_constants::almo_deloc_xalmo_scf
integer, parameter, public almo_deloc_xalmo_scf
Definition input_constants.F:1036

input_constants::do_opt_exps
integer, parameter, public do_opt_exps
Definition input_constants.F:1155

input_constants::tblite_scc_mixer_auto
integer, parameter, public tblite_scc_mixer_auto
Definition input_constants.F:1385

input_constants::do_conn_g96
integer, parameter, public do_conn_g96
Definition input_constants.F:424

input_constants::bse_screening_rpa
integer, parameter, public bse_screening_rpa
Definition input_constants.F:1363

input_constants::gaussian_env
integer, parameter, public gaussian_env
Definition input_constants.F:973

input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:834

input_constants::band_diis_opt
integer, parameter, public band_diis_opt
Definition input_constants.F:65

input_constants::xc_pot_energy_sum_eigenvalues
integer, parameter, public xc_pot_energy_sum_eigenvalues
Definition input_constants.F:643

input_constants::rel_trans_full
integer, parameter, public rel_trans_full
Definition input_constants.F:634

input_constants::mp2_method_none
integer, parameter, public mp2_method_none
Definition input_constants.F:1094

input_constants::spd_inversion_ls_taylor
integer, parameter, public spd_inversion_ls_taylor
Definition input_constants.F:1089

input_constants::tblite_cli_solvation_cpcm
integer, parameter, public tblite_cli_solvation_cpcm
Definition input_constants.F:1409

input_constants::eri_poisson_mt
integer, parameter, public eri_poisson_mt
Definition input_constants.F:1289

input_constants::do_third_rotation_step
integer, parameter, public do_third_rotation_step
Definition input_constants.F:561

input_constants::do_fm_mom_conserv_equal_a
integer, parameter, public do_fm_mom_conserv_equal_a
Definition input_constants.F:416

input_constants::do_coord_pdb
integer, parameter, public do_coord_pdb
Definition input_constants.F:424

input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1231

input_constants::tensor_up_down
integer, parameter, public tensor_up_down
Definition input_constants.F:1081

input_constants::almo_frz_both
integer, parameter, public almo_frz_both
Definition input_constants.F:228

input_constants::ec_matrix_tc2
integer, parameter, public ec_matrix_tc2
Definition input_constants.F:1203

input_constants::tensor_orthogonal
integer, parameter, public tensor_orthogonal
Definition input_constants.F:1081

input_constants::rel_trans_molecule
integer, parameter, public rel_trans_molecule
Definition input_constants.F:634

input_constants::cg_dai_yuan
integer, parameter, public cg_dai_yuan
Definition input_constants.F:1056

input_constants::ec_curvy_steps
integer, parameter, public ec_curvy_steps
Definition input_constants.F:1203

input_constants::do_ci_neb
integer, parameter, public do_ci_neb
Definition input_constants.F:191

input_constants::ot_lwdn_irac
integer, parameter, public ot_lwdn_irac
Definition input_constants.F:525

input_constants::helium_mdist_singlev
integer, parameter, public helium_mdist_singlev
Definition input_constants.F:362

input_constants::do_it_neb
integer, parameter, public do_it_neb
Definition input_constants.F:191

input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:623

input_constants::xas_4d_type
integer, parameter, public xas_4d_type
Definition input_constants.F:700

input_constants::cg_liu_storey
integer, parameter, public cg_liu_storey
Definition input_constants.F:1056

input_constants::linsolver_splitsolve
integer, parameter, public linsolver_splitsolve
Definition input_constants.F:1248

input_constants::mon_car_run
integer, parameter, public mon_car_run
Definition input_constants.F:128

input_constants::current_orb_center_atom
integer, parameter, public current_orb_center_atom
Definition input_constants.F:515

input_constants::tddfpt_davidson
integer, parameter, public tddfpt_davidson
Definition input_constants.F:600

input_constants::soc_pbe
integer, parameter, public soc_pbe
Definition input_constants.F:1115

input_constants::do_thermo_gle
integer, parameter, public do_thermo_gle
Definition input_constants.F:117

input_constants::diag_filter_matrix
integer, parameter, public diag_filter_matrix
Definition input_constants.F:540

input_constants::do_lri_pseudoinv_svd
integer, parameter, public do_lri_pseudoinv_svd
Definition input_constants.F:1161

input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:260

input_constants::almo_constraint_block_diagonal
integer, parameter, public almo_constraint_block_diagonal
Definition input_constants.F:1031

input_constants::ri_mp2_laplace
integer, parameter, public ri_mp2_laplace
Definition input_constants.F:1094

input_constants::do_fm_mom_conserv_core
integer, parameter, public do_fm_mom_conserv_core
Definition input_constants.F:420

input_constants::ls_scf_tc2
integer, parameter, public ls_scf_tc2
Definition input_constants.F:1008

input_constants::almo_deloc_xalmo_1diag
integer, parameter, public almo_deloc_xalmo_1diag
Definition input_constants.F:1036

input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:634

input_constants::ls_gold
integer, parameter, public ls_gold
Definition input_constants.F:526

input_constants::voro_radii_unity
integer, parameter, public voro_radii_unity
Definition input_constants.F:666

input_constants::hfx_ri_do_2c_iter
integer, parameter, public hfx_ri_do_2c_iter
Definition input_constants.F:860

input_constants::do_skip_11
integer, parameter, public do_skip_11
Definition input_constants.F:424

input_constants::scan_z
integer, parameter, public scan_z
Definition input_constants.F:1332

input_constants::do_stress_none
integer, parameter, public do_stress_none
Definition input_constants.F:454

input_constants::do_tree_mc_ana
integer, parameter, public do_tree_mc_ana
Definition input_constants.F:31

input_constants::use_ri_aux_basis_set
integer, parameter, public use_ri_aux_basis_set
Definition input_constants.F:877

input_constants::multisec_mix
integer, parameter, public multisec_mix
Definition input_constants.F:937

input_constants::npt_ia_ensemble
integer, parameter, public npt_ia_ensemble
Definition input_constants.F:102

input_constants::tddfpt_sf_noncol
integer, parameter, public tddfpt_sf_noncol
Definition input_constants.F:605

input_constants::do_gapw_log
integer, parameter, public do_gapw_log
Definition input_constants.F:233

input_constants::ec_diagonalization
integer, parameter, public ec_diagonalization
Definition input_constants.F:1203

input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:650

input_constants::nve_ensemble
integer, parameter, public nve_ensemble
Definition input_constants.F:102

input_constants::small_cell_full_kp
integer, parameter, public small_cell_full_kp
Definition input_constants.F:1115

input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:260

input_constants::embed_diff
integer, parameter, public embed_diff
Definition input_constants.F:1322

input_constants::weight_type_mass
integer, parameter, public weight_type_mass
Definition input_constants.F:71

input_constants::use_cambridge_vdw_radii
integer, parameter, public use_cambridge_vdw_radii
Definition input_constants.F:1145

input_constants::linsolver_pardiso
integer, parameter, public linsolver_pardiso
Definition input_constants.F:1248

input_constants::large_cell_gamma_ri_rs
integer, parameter, public large_cell_gamma_ri_rs
Definition input_constants.F:1115

input_constants::pot_neb_full
integer, parameter, public pot_neb_full
Definition input_constants.F:198

input_constants::mol_dyn_run
integer, parameter, public mol_dyn_run
Definition input_constants.F:128

input_constants::npt_f_ensemble
integer, parameter, public npt_f_ensemble
Definition input_constants.F:102

input_constants::atom_energy_run
integer, parameter, public atom_energy_run
Definition input_constants.F:150

input_constants::propagator_pimd
integer, parameter, public propagator_pimd
Definition input_constants.F:315

input_constants::use_rt_restart
integer, parameter, public use_rt_restart
Definition input_constants.F:969

input_constants::hfun_harris
integer, parameter, public hfun_harris
Definition input_constants.F:1193

input_constants::do_region_massive
integer, parameter, public do_region_massive
Definition input_constants.F:424

input_constants::new_pulay_mix
integer, parameter, public new_pulay_mix
Definition input_constants.F:937

input_constants::do_mc_gemc_npt
integer, parameter, public do_mc_gemc_npt
Definition input_constants.F:460

input_constants::xas_tdp_by_index
integer, parameter, public xas_tdp_by_index
Definition input_constants.F:717

input_constants::rho_negf
integer, parameter, public rho_negf
Definition input_constants.F:1248

input_constants::estimator_normalization
integer, parameter, public estimator_normalization
Definition input_constants.F:344

input_constants::mixed_cdft_parallel
integer, parameter, public mixed_cdft_parallel
Definition input_constants.F:805

input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:260

input_constants::do_fft_fftw3
integer, parameter, public do_fft_fftw3
Definition input_constants.F:948

input_constants::gw_read_exx
integer, parameter, public gw_read_exx
Definition input_constants.F:1115

input_constants::smeagol_runtype_bulktransport
integer, parameter, public smeagol_runtype_bulktransport
Definition input_constants.F:1435

input_constants::dfet
integer, parameter, public dfet
Definition input_constants.F:1313

input_constants::cell_opt_run
integer, parameter, public cell_opt_run
Definition input_constants.F:128

input_constants::eri_default
integer, parameter, public eri_default
Definition input_constants.F:1293

input_constants::do_iaoloc_occ
integer, parameter, public do_iaoloc_occ
Definition input_constants.F:684

input_constants::sparse_guess
integer, parameter, public sparse_guess
Definition input_constants.F:208

input_constants::glbopt_do_mincrawl
integer, parameter, public glbopt_do_mincrawl
Definition input_constants.F:1222

input_constants::do_hfx_auto_shells
integer, parameter, public do_hfx_auto_shells
Definition input_constants.F:847

input_constants::trustr_steihaug
integer, parameter, public trustr_steihaug
Definition input_constants.F:1064

input_constants::ri_default
integer, parameter, public ri_default
Definition input_constants.F:834

input_constants::orb_px
integer, parameter, public orb_px
Definition input_constants.F:499

input_constants::ec_matrix_trs4
integer, parameter, public ec_matrix_trs4
Definition input_constants.F:1203

input_constants::virt_occ_size
integer, parameter, public virt_occ_size
Definition input_constants.F:1083

input_constants::estimator_pcycle
integer, parameter, public estimator_pcycle
Definition input_constants.F:344

input_constants::helium_cell_shape_cube
integer, parameter, public helium_cell_shape_cube
Definition input_constants.F:328

input_constants::do_diag_syevx
integer, parameter, public do_diag_syevx
Definition input_constants.F:75

input_constants::do_cell_cp2k
integer, parameter, public do_cell_cp2k
Definition input_constants.F:85

input_constants::fmt_id_pdb
integer, parameter, public fmt_id_pdb
Definition input_constants.F:393

input_constants::diag_block_davidson
integer, parameter, public diag_block_davidson
Definition input_constants.F:540

input_constants::horb_default
integer, parameter, public horb_default
Definition input_constants.F:1195

input_constants::do_region_global
integer, parameter, public do_region_global
Definition input_constants.F:424

input_constants::shape_function_gaussian
integer, parameter, public shape_function_gaussian
Definition input_constants.F:655

input_constants::almo_constraint_ao_overlap
integer, parameter, public almo_constraint_ao_overlap
Definition input_constants.F:1031

input_constants::do_exact
integer, parameter, public do_exact
Definition input_constants.F:959

input_constants::do_skip_14
integer, parameter, public do_skip_14
Definition input_constants.F:424

input_constants::lr_current
integer, parameter, public lr_current
Definition input_constants.F:735

input_constants::wfi_use_prev_wf_method_nr
integer, parameter, public wfi_use_prev_wf_method_nr
Definition input_constants.F:247

input_constants::radius_single
integer, parameter, public radius_single
Definition input_constants.F:659

input_constants::do_spin_density
integer, parameter, public do_spin_density
Definition input_constants.F:43

input_constants::evgw0
integer, parameter, public evgw0
Definition input_constants.F:1115

input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:396

input_constants::bse_abba
integer, parameter, public bse_abba
Definition input_constants.F:1358

input_constants::tddfpt_dipole_length
integer, parameter, public tddfpt_dipole_length
Definition input_constants.F:723

input_constants::tblite_cli_solvation_gbe
integer, parameter, public tblite_cli_solvation_gbe
Definition input_constants.F:1409

input_constants::do_region_defined
integer, parameter, public do_region_defined
Definition input_constants.F:424

input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1231

input_constants::pint_run
integer, parameter, public pint_run
Definition input_constants.F:128

input_constants::xalmo_prec_zero
integer, parameter, public xalmo_prec_zero
Definition input_constants.F:1071

input_constants::calc_once
integer, parameter, public calc_once
Definition input_constants.F:412

input_constants::use_mom_ref_zero
integer, parameter, public use_mom_ref_zero
Definition input_constants.F:510

input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:760

input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:834

input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:160

input_constants::outer_scf_optimizer_none
integer, parameter, public outer_scf_optimizer_none
Definition input_constants.F:760

input_constants::do_dkh1_atom
integer, parameter, public do_dkh1_atom
Definition input_constants.F:172

input_constants::outer_scf_optimizer_newton
integer, parameter, public outer_scf_optimizer_newton
Definition input_constants.F:760

input_constants::matrix_init_diagonal
integer, parameter, public matrix_init_diagonal
Definition input_constants.F:324

input_constants::oe_lb
integer, parameter, public oe_lb
Definition input_constants.F:608

input_constants::rel_pot_erfc
integer, parameter, public rel_pot_erfc
Definition input_constants.F:637

input_constants::do_constr_none
integer, parameter, public do_constr_none
Definition input_constants.F:81

input_constants::vib_anal
integer, parameter, public vib_anal
Definition input_constants.F:128

input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:602

input_constants::wfi_ps_method_nr
integer, parameter, public wfi_ps_method_nr
Definition input_constants.F:247

input_constants::fix_xy
integer, parameter, public fix_xy
Definition input_constants.F:1299

input_constants::do_mc_traditional
integer, parameter, public do_mc_traditional
Definition input_constants.F:460

input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:982

input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:628

input_constants::do_loc_cpo_restart
integer, parameter, public do_loc_cpo_restart
Definition input_constants.F:474

input_constants::almo_deloc_none
integer, parameter, public almo_deloc_none
Definition input_constants.F:1036

input_constants::linsolver_banded
integer, parameter, public linsolver_banded
Definition input_constants.F:1248

input_constants::none_run
integer, parameter, public none_run
Definition input_constants.F:128

input_constants::ri_rpa_g0w0_crossing_z_shot
integer, parameter, public ri_rpa_g0w0_crossing_z_shot
Definition input_constants.F:1115

input_constants::do_par_grid
integer, parameter, public do_par_grid
Definition input_constants.F:296

input_constants::negf_run
integer, parameter, public negf_run
Definition input_constants.F:128

input_constants::estimator_none
integer, parameter, public estimator_none
Definition input_constants.F:344

input_constants::do_pwgrid_spherical
integer, parameter, public do_pwgrid_spherical
Definition input_constants.F:243

input_constants::gfn_tblite
integer, parameter, public gfn_tblite
Definition input_constants.F:1379

input_constants::ref_charge_mulliken
integer, parameter, public ref_charge_mulliken
Definition input_constants.F:657

input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:810

input_constants::orb_dzx
integer, parameter, public orb_dzx
Definition input_constants.F:499

input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:619

input_constants::rtp_bse_ham_g0w0
integer, parameter, public rtp_bse_ham_g0w0
Definition input_constants.F:985

input_constants::rlaxisint_readfromfile
integer, parameter, public rlaxisint_readfromfile
Definition input_constants.F:1248

input_constants::do_qs
integer, parameter, public do_qs
Definition input_constants.F:49

input_constants::md_init_vib
integer, parameter, public md_init_vib
Definition input_constants.F:124

input_constants::eri_poisson_analytic
integer, parameter, public eri_poisson_analytic
Definition input_constants.F:1289

input_constants::wfi_gext_proj_nr
integer, parameter, public wfi_gext_proj_nr
Definition input_constants.F:247

input_constants::do_loc_homo
integer, parameter, public do_loc_homo
Definition input_constants.F:494

input_constants::do_qmmm_wall_none
integer, parameter, public do_qmmm_wall_none
Definition input_constants.F:396

input_constants::transport_transmission
integer, parameter, public transport_transmission
Definition input_constants.F:1248

input_constants::ec_functional_ext
integer, parameter, public ec_functional_ext
Definition input_constants.F:1198

input_constants::transformation_normal
integer, parameter, public transformation_normal
Definition input_constants.F:311

input_constants::xas_tp_hh
integer, parameter, public xas_tp_hh
Definition input_constants.F:692

input_constants::xas_tdp_roks
integer, parameter, public xas_tdp_roks
Definition input_constants.F:717

input_constants::dump_dcd
integer, parameter, public dump_dcd
Definition input_constants.F:386

input_constants::do_se_lr_ewald_r3
integer, parameter, public do_se_lr_ewald_r3
Definition input_constants.F:291

input_constants::fxc_funct_lda
integer, parameter, public fxc_funct_lda
Definition input_constants.F:585

input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:959

input_constants::eri_operator_trunc
integer, parameter, public eri_operator_trunc
Definition input_constants.F:1281

input_constants::estimator_weighted
integer, parameter, public estimator_weighted
Definition input_constants.F:344

input_constants::ls_scf_submatrix_sign_ns
integer, parameter, public ls_scf_submatrix_sign_ns
Definition input_constants.F:1013

input_constants::do_se_is_kdso
integer, parameter, public do_se_is_kdso
Definition input_constants.F:287

input_constants::opt_force_matching
integer, parameter, public opt_force_matching
Definition input_constants.F:41

input_constants::embed_grid_bohr
integer, parameter, public embed_grid_bohr
Definition input_constants.F:1320

input_constants::outer_scf_none
integer, parameter, public outer_scf_none
Definition input_constants.F:751

input_constants::rpa_exchange_axk
integer, parameter, public rpa_exchange_axk
Definition input_constants.F:1105

input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition input_constants.F:885

input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:260

input_constants::use_no
integer, parameter, public use_no
Definition input_constants.F:1019

input_constants::eri_poisson_periodic
integer, parameter, public eri_poisson_periodic
Definition input_constants.F:1289

input_constants::do_mat_random
integer, parameter, public do_mat_random
Definition input_constants.F:78

input_constants::tblite_cli_solvation_gbsa
integer, parameter, public tblite_cli_solvation_gbsa
Definition input_constants.F:1409

input_constants::reftraj_ensemble
integer, parameter, public reftraj_ensemble
Definition input_constants.F:102

input_constants::diag_standard
integer, parameter, public diag_standard
Definition input_constants.F:540

input_constants::do_em
integer, parameter, public do_em
Definition input_constants.F:965

input_constants::smear_mp
integer, parameter, public smear_mp
Definition input_constants.F:928

input_constants::spd_inversion_ls_hotelling
integer, parameter, public spd_inversion_ls_hotelling
Definition input_constants.F:1089

input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:589

input_constants::fftw_plan_measure
integer, parameter, public fftw_plan_measure
Definition input_constants.F:950

input_constants::helium_mdist_linear
integer, parameter, public helium_mdist_linear
Definition input_constants.F:362

input_constants::do_loc_cpo_space_wan
integer, parameter, public do_loc_cpo_space_wan
Definition input_constants.F:478

input_constants::ls_scf_sign_ns
integer, parameter, public ls_scf_sign_ns
Definition input_constants.F:1011

input_constants::ec_matrix_sign
integer, parameter, public ec_matrix_sign
Definition input_constants.F:1203

input_constants::do_qmmm_center_none
integer, parameter, public do_qmmm_center_none
Definition input_constants.F:396

input_constants::ls_s_inversion_sign_sqrt
integer, parameter, public ls_s_inversion_sign_sqrt
Definition input_constants.F:1001

input_constants::orb_dy2
integer, parameter, public orb_dy2
Definition input_constants.F:499

input_constants::calc_always
integer, parameter, public calc_always
Definition input_constants.F:412

input_constants::do_rohf_atom
integer, parameter, public do_rohf_atom
Definition input_constants.F:166

input_constants::clustering_none
integer, parameter, public clustering_none
Definition input_constants.F:828

input_constants::do_loc_max
integer, parameter, public do_loc_max
Definition input_constants.F:481

input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:834

input_constants::do_mixed
integer, parameter, public do_mixed
Definition input_constants.F:49

input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:589

input_constants::do_ppl_analytic
integer, parameter, public do_ppl_analytic
Definition input_constants.F:284

input_constants::do_stress_numerical
integer, parameter, public do_stress_numerical
Definition input_constants.F:454

input_constants::do_se_is_slater
integer, parameter, public do_se_is_slater
Definition input_constants.F:287

input_constants::eri_operator_coulomb
integer, parameter, public eri_operator_coulomb
Definition input_constants.F:1281

input_constants::ls_scf_submatrix_sign_direct_muadj_lowmem
integer, parameter, public ls_scf_submatrix_sign_direct_muadj_lowmem
Definition input_constants.F:1013

input_constants::do_qmmm_link_imomm
integer, parameter, public do_qmmm_link_imomm
Definition input_constants.F:396

input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1241

input_constants::mix_minimum
integer, parameter, public mix_minimum
Definition input_constants.F:814

input_constants::becke_cutoff_global
integer, parameter, public becke_cutoff_global
Definition input_constants.F:791

input_constants::do_coord_xyz
integer, parameter, public do_coord_xyz
Definition input_constants.F:424

input_constants::helium_solute_intpot_nnp
integer, parameter, public helium_solute_intpot_nnp
Definition input_constants.F:333

input_constants::gfn2xtb
integer, parameter, public gfn2xtb
Definition input_constants.F:1379

input_constants::wfi_aspc_nr
integer, parameter, public wfi_aspc_nr
Definition input_constants.F:247

input_constants::cdft_alpha_constraint
integer, parameter, public cdft_alpha_constraint
Definition input_constants.F:799

input_constants::cg_hager_zhang
integer, parameter, public cg_hager_zhang
Definition input_constants.F:1056

input_constants::custom_env
integer, parameter, public custom_env
Definition input_constants.F:973

input_constants::tblite_guess_ceh
integer, parameter, public tblite_guess_ceh
Definition input_constants.F:1400

input_constants::optimizer_trustr
integer, parameter, public optimizer_trustr
Definition input_constants.F:1067

input_constants::do_lri_inv
integer, parameter, public do_lri_inv
Definition input_constants.F:1161

input_constants::nvt_ensemble
integer, parameter, public nvt_ensemble
Definition input_constants.F:102

input_constants::int_ldos_none
integer, parameter, public int_ldos_none
Definition input_constants.F:1115

input_constants::do_ipi
integer, parameter, public do_ipi
Definition input_constants.F:49

input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:260

input_constants::broyden_type_1_ls
integer, parameter, public broyden_type_1_ls
Definition input_constants.F:770

input_constants::do_semi_analytic
integer, parameter, public do_semi_analytic
Definition input_constants.F:156

input_constants::do_ddapc_restraint
integer, parameter, public do_ddapc_restraint
Definition input_constants.F:747

input_constants::wfn_mix_orig_occ
integer, parameter, public wfn_mix_orig_occ
Definition input_constants.F:1341

input_constants::tblite_mixer_weight_factor_default
real(kind=dp), parameter, public tblite_mixer_weight_factor_default
Definition input_constants.F:1393

input_constants::geometrical_gto
integer, parameter, public geometrical_gto
Definition input_constants.F:160

input_constants::z_solver_richardson
integer, parameter, public z_solver_richardson
Definition input_constants.F:1109

input_constants::tddfpt_dipole_velocity_old
integer, parameter, public tddfpt_dipole_velocity_old
Definition input_constants.F:723

input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:605

input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:208

input_constants::oe_sic
integer, parameter, public oe_sic
Definition input_constants.F:608

input_constants::do_potential_mix_cl_trunc
integer, parameter, public do_potential_mix_cl_trunc
Definition input_constants.F:834

input_constants::rtp_bse_ham_ks
integer, parameter, public rtp_bse_ham_ks
Definition input_constants.F:985

input_constants::do_loc_direct
integer, parameter, public do_loc_direct
Definition input_constants.F:465

input_constants::bqb_opt_patient
integer, parameter, public bqb_opt_patient
Definition input_constants.F:672

input_constants::do_pwgrid_ns_halfspace
integer, parameter, public do_pwgrid_ns_halfspace
Definition input_constants.F:243

input_constants::eri_operator_yukawa
integer, parameter, public eri_operator_yukawa
Definition input_constants.F:1281

input_constants::do_loc_cpo_atomic
integer, parameter, public do_loc_cpo_atomic
Definition input_constants.F:474

input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition input_constants.F:1231

input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:260

input_constants::tree_mc_run
integer, parameter, public tree_mc_run
Definition input_constants.F:128

input_constants::rel_sczora_mp
integer, parameter, public rel_sczora_mp
Definition input_constants.F:631

input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:616

input_constants::propagator_bcmd
integer, parameter, public propagator_bcmd
Definition input_constants.F:315

input_constants::large_cell_gamma
integer, parameter, public large_cell_gamma
Definition input_constants.F:1115

input_constants::tddfpt_spin_cons
integer, parameter, public tddfpt_spin_cons
Definition input_constants.F:596

input_constants::gw_no_print_exx
integer, parameter, public gw_no_print_exx
Definition input_constants.F:1115

input_constants::admmq_type
integer, parameter, public admmq_type
Definition input_constants.F:915

input_constants::xc_funct_b3lyp
integer, parameter, public xc_funct_b3lyp
Definition input_constants.F:572

input_constants::do_et_ddapc
integer, parameter, public do_et_ddapc
Definition input_constants.F:46

input_constants::fix_yz
integer, parameter, public fix_yz
Definition input_constants.F:1299

input_constants::do_qmmm_center_max_minus_min
integer, parameter, public do_qmmm_center_max_minus_min
Definition input_constants.F:303

input_constants::e_dens_soft_density
integer, parameter, public e_dens_soft_density
Definition input_constants.F:1346

input_constants::kp_weights_w_tailored
integer, parameter, public kp_weights_w_tailored
Definition input_constants.F:1115

input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1226

input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:572

input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:528

input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:589

input_constants::ot_mini_broyden
integer, parameter, public ot_mini_broyden
Definition input_constants.F:523

input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:912

input_constants::lr_chemshift
integer, parameter, public lr_chemshift
Definition input_constants.F:735

input_constants::almo_deloc_x_then_scf
integer, parameter, public almo_deloc_x_then_scf
Definition input_constants.F:1036

input_constants::orb_dx2
integer, parameter, public orb_dx2
Definition input_constants.F:499

input_constants::do_arnoldi
integer, parameter, public do_arnoldi
Definition input_constants.F:959

input_constants::tblite_mixer_min_weight_default
real(kind=dp), parameter, public tblite_mixer_min_weight_default
Definition input_constants.F:1393

input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:619

input_constants::xc_funct_hcth120
integer, parameter, public xc_funct_hcth120
Definition input_constants.F:572

input_constants::ot_precond_solver_update
integer, parameter, public ot_precond_solver_update
Definition input_constants.F:535

input_constants::optimizer_pcg
integer, parameter, public optimizer_pcg
Definition input_constants.F:1067

input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:834

input_constants::gw_two_pole_model
integer, parameter, public gw_two_pole_model
Definition input_constants.F:1115

input_constants::cg_zero
integer, parameter, public cg_zero
Definition input_constants.F:1056

input_constants::mix_mymix
integer, parameter, public mix_mymix
Definition input_constants.F:814

input_constants::do_eri_gpw
integer, parameter, public do_eri_gpw
Definition input_constants.F:1293

input_constants::cg_polak_ribiere
integer, parameter, public cg_polak_ribiere
Definition input_constants.F:1056

input_constants::do_thermo_communication
integer, parameter, public do_thermo_communication
Definition input_constants.F:306

input_constants::swarm_do_glbopt
integer, parameter, public swarm_do_glbopt
Definition input_constants.F:1219

input_constants::eri_operator_lr_trunc
integer, parameter, public eri_operator_lr_trunc
Definition input_constants.F:1281

input_constants::ls_scf_submatrix_sign_direct
integer, parameter, public ls_scf_submatrix_sign_direct
Definition input_constants.F:1013

input_constants::do_coord_off
integer, parameter, public do_coord_off
Definition input_constants.F:424

input_constants::use_aux_basis_set
integer, parameter, public use_aux_basis_set
Definition input_constants.F:877

input_constants::mixed_cdft_parallel_nobuild
integer, parameter, public mixed_cdft_parallel_nobuild
Definition input_constants.F:805

input_constants::xes_tp_val
integer, parameter, public xes_tp_val
Definition input_constants.F:692

input_constants::do_full_density
integer, parameter, public do_full_density
Definition input_constants.F:43

input_constants::op_loc_l1_norm
integer, parameter, public op_loc_l1_norm
Definition input_constants.F:481

input_constants::canonicalize_cell_auto
integer, parameter, public canonicalize_cell_auto
Definition input_constants.F:90

input_constants::voro_radii_cov
integer, parameter, public voro_radii_cov
Definition input_constants.F:666

input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:915

input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:260

input_constants::outer_scf_optimizer_diis
integer, parameter, public outer_scf_optimizer_diis
Definition input_constants.F:760

input_constants::do_region_none
integer, parameter, public do_region_none
Definition input_constants.F:424

input_constants::fci_solver
integer, parameter, public fci_solver
Definition input_constants.F:1172

input_constants::fix_x
integer, parameter, public fix_x
Definition input_constants.F:1299

input_constants::do_coord_g96
integer, parameter, public do_coord_g96
Definition input_constants.F:424

input_constants::ot_mini_sd
integer, parameter, public ot_mini_sd
Definition input_constants.F:523

input_constants::do_coord_cp2k
integer, parameter, public do_coord_cp2k
Definition input_constants.F:424

input_constants::kg_cholesky
integer, parameter, public kg_cholesky
Definition input_constants.F:1190

input_constants::do_potential_tshpsc
integer, parameter, public do_potential_tshpsc
Definition input_constants.F:834

input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:912

input_constants::do_thermo_same_as_part
integer, parameter, public do_thermo_same_as_part
Definition input_constants.F:117

input_constants::nph_ensemble
integer, parameter, public nph_ensemble
Definition input_constants.F:102

input_constants::ri_rpa_g0w0_crossing_newton
integer, parameter, public ri_rpa_g0w0_crossing_newton
Definition input_constants.F:1115

input_constants::real_time_propagation
integer, parameter, public real_time_propagation
Definition input_constants.F:128

input_constants::helium_solute_intpot_cubetable
integer, parameter, public helium_solute_intpot_cubetable
Definition input_constants.F:333

input_constants::fmt_id_xyz
integer, parameter, public fmt_id_xyz
Definition input_constants.F:393

input_constants::do_opt_none
integer, parameter, public do_opt_none
Definition input_constants.F:1155

input_constants::tblite_cli_solvation_none
integer, parameter, public tblite_cli_solvation_none
Definition input_constants.F:1409

input_constants::xalmo_prec_full
integer, parameter, public xalmo_prec_full
Definition input_constants.F:1071

input_constants::do_loc_both
integer, parameter, public do_loc_both
Definition input_constants.F:494

input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:160

input_constants::scan_yz
integer, parameter, public scan_yz
Definition input_constants.F:1332

input_constants::geo_opt_run
integer, parameter, public geo_opt_run
Definition input_constants.F:128

input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:260

input_constants::do_dgemm_spla
integer, parameter, public do_dgemm_spla
Definition input_constants.F:955

input_constants::oe_gllb
integer, parameter, public oe_gllb
Definition input_constants.F:608

input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:528

input_constants::ot_precond_solver_direct
integer, parameter, public ot_precond_solver_direct
Definition input_constants.F:535

input_constants::soc_none
integer, parameter, public soc_none
Definition input_constants.F:1115

input_constants::wfi_use_prev_p_method_nr
integer, parameter, public wfi_use_prev_p_method_nr
Definition input_constants.F:247

input_constants::no_excitations
integer, parameter, public no_excitations
Definition input_constants.F:614

input_constants::eht_guess
integer, parameter, public eht_guess
Definition input_constants.F:208

input_constants::ot2cdft
integer, parameter, public ot2cdft
Definition input_constants.F:795

input_constants::do_lri_pseudoinv_diag
integer, parameter, public do_lri_pseudoinv_diag
Definition input_constants.F:1161

input_constants::do_swarm
integer, parameter, public do_swarm
Definition input_constants.F:31

input_constants::rlaxisint_trapezoidal
integer, parameter, public rlaxisint_trapezoidal
Definition input_constants.F:1248

input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:900

input_constants::ls_cluster_atomic
integer, parameter, public ls_cluster_atomic
Definition input_constants.F:998

input_constants::ec_ls_solver
integer, parameter, public ec_ls_solver
Definition input_constants.F:1215

input_constants::do_sczoramp_atom
integer, parameter, public do_sczoramp_atom
Definition input_constants.F:172

input_constants::hden_atomic
integer, parameter, public hden_atomic
Definition input_constants.F:1194

input_constants::slater
integer, parameter, public slater
Definition input_constants.F:160

kinds
Defines the basic variable types.
Definition kinds.F:23

kinds::dp
integer, parameter, public dp
Definition kinds.F:34

xc_pot_saop
Calculate the saop potential.
Definition xc_pot_saop.F:11