1!--------------------------------------------------------------------------------------------------! 2! CP2K: A general program to perform molecular dynamics simulations ! 3! Copyright (C) 2000 - 2020 CP2K developers group ! 4!--------------------------------------------------------------------------------------------------! 5 6! ************************************************************************************************** 7!> \brief collects all constants needed in input so that they can be used without 8!> circular dependencies 9!> \par History 10!> 02.2005 created [fawzi&Joost] 11!> 10.2008 Teodoro Laino [tlaino] - University of Zurich 12!> Cleaned this file of all arrays of strings. Here must be kept 13!> only integer/real global constants 14! ************************************************************************************************** 15MODULE input_constants 16 17 USE kinds, ONLY: dp 18 19 IMPLICIT NONE 20 PRIVATE 21 22 ! Tags for development/release versions 23 INTEGER, PARAMETER, PUBLIC :: id_development_version = 0, & 24 id_release_version = 1 25 26 ! Program Names 27 INTEGER, PARAMETER, PUBLIC :: do_atom = 1, & 28 do_farming = 2, & 29 do_test = 3, & 30 do_cp2k = 4, & 31 do_optimize_input = 5, & 32 do_opt_basis = 6, & 33 do_tree_mc = 7, & 34 do_tree_mc_ana = 8, & 35 do_swarm = 9 36 37 INTEGER, PARAMETER, PUBLIC :: opt_force_matching = 1 38 39 INTEGER, PARAMETER, PUBLIC :: do_full_density = 0, & 40 do_spin_density = 1 41 42 INTEGER, PARAMETER, PUBLIC :: do_no_et = 0, & 43 do_et_ddapc = 1 44 ! Method Names 45 INTEGER, PARAMETER, PUBLIC :: do_qs = 1, & 46 do_fist = 2, & 47 do_qmmm = 3, & 48 do_qmmmx = 4, & 49 do_eip = 5, & 50 do_mixed = 6, & 51 do_embed = 7, & 52 do_sirius = 8 53 54 ! QMMM 55 REAL(KIND=dp), PARAMETER, PUBLIC :: RADIUS_QMMM_DEFAULT = 0.80_dp, & ! Angstrom 56 ALPHA_IMOMM_DEFAULT = 1.38_dp, & 57 CHARGE_SCALE_FACTOR = 1.00_dp 58 ! BAND 59 INTEGER, PARAMETER, PUBLIC :: band_md_opt = 0, & 60 band_diis_opt = 1 61 62 INTEGER, PARAMETER, PUBLIC :: do_band_cartesian = 0, & 63 do_band_collective = 1 64 ! Weight_types 65 INTEGER, PARAMETER, PUBLIC :: weight_type_unit = 0, & 66 weight_type_mass = 1 67 68 ! diag methods 69 INTEGER, PARAMETER, PUBLIC :: do_diag_syevd = 1, & 70 do_diag_syevx = 2 71 ! initial matrix methods methods 72 INTEGER, PARAMETER, PUBLIC :: do_mat_random = 1, & 73 do_mat_read = 2 74 75 INTEGER, PARAMETER, PUBLIC :: do_constr_none = 1, & 76 do_constr_atomic = 2, & 77 do_constr_molec = 3 78 79 INTEGER, PARAMETER, PUBLIC :: do_cell_cp2k = 1, & 80 do_cell_cif = 2, & 81 do_cell_xsc = 3 82 83 INTEGER, PARAMETER, PUBLIC :: rmsd_all = 0, & 84 rmsd_list = 1, & 85 rmsd_weightlist = 2 86 87 INTEGER, PARAMETER, PUBLIC :: do_rep_interleaved = 0, & 88 do_rep_blocked = 1 89 90 ! MD Ensemble 91 INTEGER, PARAMETER, PUBLIC :: nve_ensemble = 1, & 92 nvt_ensemble = 2, & 93 npt_i_ensemble = 3, & 94 npt_f_ensemble = 4, & 95 nph_uniaxial_ensemble = 5, & 96 nph_uniaxial_damped_ensemble = 6, & 97 nph_ensemble = 7, & 98 isokin_ensemble = 8, & 99 reftraj_ensemble = 9, & 100 langevin_ensemble = 10, & 101 npe_f_ensemble = 11, & 102 npe_i_ensemble = 12, & 103 nvt_adiabatic_ensemble = 13 104 105 INTEGER, PARAMETER, PUBLIC :: do_thermo_same_as_part = 100, & 106 do_thermo_nose = 101, & 107 do_thermo_csvr = 102, & 108 do_thermo_gle = 103, & 109 do_thermo_al = 104 110 111 ! MD initialisation method 112 INTEGER, PARAMETER, PUBLIC :: md_init_default = 1, & 113 md_init_vib = 2 114 115 ! Run Types 116 INTEGER, PARAMETER, PUBLIC :: none_run = 1, & 117 energy_run = 2, & 118 energy_force_run = 3, & 119 mol_dyn_run = 4, & 120 geo_opt_run = 5, & 121 mon_car_run = 6, & 122 electronic_spectra_run = 7, & 123 debug_run = 8, & 124 bsse_run = 9, & 125 linear_response_run = 10, & 126 pint_run = 11, & 127 vib_anal = 12, & 128 do_band = 13, & 129 cell_opt_run = 14, & 130 real_time_propagation = 15, & 131 ehrenfest = 16, & 132 do_tamc = 17, & 133 tree_mc_run = 18, & 134 driver_run = 19, & 135 negf_run = 20 136 137 ! Run Types of Atom Code 138 INTEGER, PARAMETER, PUBLIC :: atom_no_run = 1, & 139 atom_energy_run = 2, & 140 atom_basis_run = 3, & 141 atom_pseudo_run = 4 142 143 ! Integral types in Atom Code 144 INTEGER, PARAMETER, PUBLIC :: do_analytic = 1, & 145 do_semi_analytic = 2, & 146 do_numeric = 3 147 ! Basis set type for Atom Code 148 INTEGER, PARAMETER, PUBLIC :: gaussian = 1, & 149 geometrical_gto = 2, & 150 contracted_gto = 3, & 151 slater = 4, & 152 numerical = 5 153 ! Method type for Atom Code 154 INTEGER, PARAMETER, PUBLIC :: do_rks_atom = 1, & 155 do_uks_atom = 2, & 156 do_rhf_atom = 3, & 157 do_uhf_atom = 4, & 158 do_rohf_atom = 5 159 ! Relativistic correction for Atom Code 160 INTEGER, PARAMETER, PUBLIC :: do_nonrel_atom = 100, & 161 do_zoramp_atom = 101, & 162 do_sczoramp_atom = 102, & 163 do_dkh0_atom = 110, & 164 do_dkh1_atom = 111, & 165 do_dkh2_atom = 112, & 166 do_dkh3_atom = 113 167 168 ! Pseudopotential type for Atom Code 169 INTEGER, PARAMETER, PUBLIC :: no_pseudo = 0, & 170 gth_pseudo = 1, & 171 upf_pseudo = 2, & 172 ecp_pseudo = 3, & 173 sgp_pseudo = 4 174 ! Confinement type for Atom Code 175 INTEGER, PARAMETER, PUBLIC :: no_conf = 0, & 176 poly_conf = 1, & 177 barrier_conf = 2 178 ! BAND 179 INTEGER, PARAMETER, PUBLIC :: do_b_neb = 0, & 180 do_it_neb = 1, & 181 do_ci_neb = 2, & 182 do_d_neb = 3, & 183 do_sm = 4, & 184 do_eb = 5 185 186 INTEGER, PARAMETER, PUBLIC :: pot_neb_full = 0, & 187 pot_neb_fe = 1, & 188 pot_neb_me = 2 189 190 INTEGER, PARAMETER, PUBLIC :: cholesky_off = 0, & 191 cholesky_reduce = 1, & 192 cholesky_restore = 2, & 193 cholesky_inverse = 3, & 194 cholesky_dbcsr = 4 195 196 INTEGER, PARAMETER, PUBLIC :: atomic_guess = 1, & 197 restart_guess = 2, & 198 random_guess = 3, & 199 core_guess = 4, & 200 history_guess = 5, & 201 no_guess = 6, & 202 mopac_guess = 7, & 203 sparse_guess = 8, & 204 almo_scf_guess = 9, & 205 molecular_guess = 10 206 207 ! Projection formulas for the maximum overlap method 208 INTEGER, PARAMETER, PUBLIC :: momproj_norm = 0, & 209 momproj_sum = 1 210 211 ! Type of the MOM method 212 INTEGER, PARAMETER, PUBLIC :: momtype_mom = 0, & 213 momtype_imom = 1 214 215 INTEGER, PARAMETER, PUBLIC :: almo_frz_none = 0, & 216 almo_frz_isolated = 1, & 217 almo_frz_crystal = 2, & 218 almo_frz_both = 3 219 220 INTEGER, PARAMETER, PUBLIC :: do_gapw_gcs = 1, & 221 do_gapw_gct = 2, & 222 do_gapw_log = 3 223 224 INTEGER, PARAMETER, PUBLIC :: do_pwgrid_spherical = 1, & 225 do_pwgrid_ns_fullspace = 2, & 226 do_pwgrid_ns_halfspace = 3 227 228 INTEGER, PARAMETER, PUBLIC :: wfi_use_guess_method_nr = 0, & 229 wfi_use_prev_p_method_nr = 1, & 230 wfi_use_prev_rho_r_method_nr = 2, & 231 wfi_linear_wf_method_nr = 3, & 232 wfi_linear_p_method_nr = 4, & 233 wfi_linear_ps_method_nr = 5, & 234 wfi_use_prev_wf_method_nr = 6, & 235 wfi_ps_method_nr = 7, & 236 wfi_frozen_method_nr = 8, & 237 wfi_aspc_nr = 9 238 239 INTEGER, PARAMETER, PUBLIC :: do_method_undef = 0, & 240 do_method_gapw = 1, & 241 do_method_gapw_xc = 2, & 242 do_method_gpw = 3, & 243 do_method_lrigpw = 4, & 244 do_method_rigpw = 5, & 245 do_method_mndo = 7, & 246 do_method_am1 = 8, & 247 do_method_pm3 = 9, & 248 do_method_pm6 = 10, & 249 do_method_mndod = 11, & 250 do_method_pdg = 12, & 251 do_method_rm1 = 13, & 252 do_method_dftb = 14, & 253 do_method_pchg = 15, & 254 do_method_pnnl = 16, & 255 do_method_ofgpw = 17, & 256 do_method_pm6fm = 18, & 257 do_method_pw = 19, & 258 do_method_xtb = 20 259 260 INTEGER, PARAMETER, PUBLIC :: do_multipole_section_on = 0, & 261 do_multipole_section_off = 1 262 263 INTEGER, PARAMETER, PUBLIC :: do_ppl_analytic = 0, & 264 do_ppl_grid = 1 265 266 INTEGER, PARAMETER, PUBLIC :: do_se_IS_kdso = 0, & 267 do_se_IS_kdso_d = 1, & 268 do_se_IS_slater = 2 269 270 INTEGER, PARAMETER, PUBLIC :: do_se_lr_none = 0, & 271 do_se_lr_ewald = 1, & 272 do_se_lr_ewald_r3 = 2, & 273 do_se_lr_ewald_gks = 3 274 275 INTEGER, PARAMETER, PUBLIC :: do_par_atom = 0, & 276 do_par_grid = 1 277 278 INTEGER, PARAMETER, PUBLIC :: do_qmmm_center_every_step = 0, & 279 do_qmmm_center_setup_only = 1, & 280 do_qmmm_center_never = 2 281 282 INTEGER, PARAMETER, PUBLIC :: do_qmmm_center_max_minus_min = 0, & 283 do_qmmm_center_pbc_aware = 1 284 ! Thermostats 285 INTEGER, PARAMETER, PUBLIC :: do_thermo_no_communication = 0, & 286 do_thermo_communication = 1, & 287 do_thermo_only_master = 2 288 289 ! pint coordinate transformations 290 INTEGER, PARAMETER, PUBLIC :: transformation_normal = 1, & 291 transformation_stage = 2 292 293 ! pint propagator mode 294 INTEGER, PARAMETER, PUBLIC :: propagator_pimd = 1, & 295 propagator_rpmd = 2 296 ! pint propagator mode 297 INTEGER, PARAMETER, PUBLIC :: integrate_numeric = 1, & 298 integrate_exact = 2 299 300 ! piglet S-matrix initialisations 301 INTEGER, PARAMETER, PUBLIC :: matrix_init_cholesky = 1, & 302 matrix_init_diagonal = 2 303 304 ! helium pbc unit cell shapes 305 INTEGER, PARAMETER, PUBLIC :: helium_cell_shape_none = 0, & 306 helium_cell_shape_cube = 1, & 307 helium_cell_shape_octahedron = 2 308 309 ! helium-solute interaction potentials 310 INTEGER, PARAMETER, PUBLIC :: helium_solute_intpot_none = 0, & 311 helium_solute_intpot_mwater = 1 312 313 ! helium force selection 314 INTEGER, PARAMETER, PUBLIC :: helium_forces_average = 0, & 315 helium_forces_last = 1 316 ! superfluid density, estimators 317 INTEGER, PARAMETER, PUBLIC :: estimator_none = 1, & 318 estimator_parea = 2, & 319 estimator_wnumber = 3, & 320 estimator_pcycle = 4, & 321 estimator_weighted = 5, & 322 estimator_normalization = 6 323 324 ! superfluid density, denominator selector 325 INTEGER, PARAMETER, PUBLIC :: denominator_unity = 1, & 326 denominator_natoms = 2, & 327 denominator_inertia = 3, & 328 denominator_rperp2 = 4 329 330 ! helium-sampling algorithms 331 INTEGER, PARAMETER, PUBLIC :: helium_sampling_ceperley = 0, & 332 helium_sampling_worm = 1 333 334 ! distribution types for sampling path lengths 335 INTEGER, PARAMETER, PUBLIC :: helium_mdist_singlev = 1, & 336 helium_mdist_uniform = 2, & 337 helium_mdist_linear = 3, & 338 helium_mdist_quadratic = 4, & 339 helium_mdist_exponential = 5, & 340 helium_mdist_gaussian = 6 341 342 INTEGER, PARAMETER, PUBLIC :: perm_plain = 1, & 343 perm_cycle = 2 344 345 ! Free Energy methods 346 INTEGER, PARAMETER, PUBLIC :: do_fe_meta = 0, & 347 do_fe_ui = 1, & 348 do_fe_ac = 2 349 350 INTEGER, PARAMETER, PUBLIC :: do_wall_none = 0, & 351 do_wall_reflective = 1, & 352 do_wall_quadratic = 2, & 353 do_wall_quartic = 3, & 354 do_wall_gaussian = 4 355 356 INTEGER, PARAMETER, PUBLIC :: do_wall_p = 0, & 357 do_wall_m = 1 358 ! Output formats 359 INTEGER, PARAMETER, PUBLIC :: dump_atomic = 1, & 360 dump_xmol = 2, & 361 dump_dcd = 3, & 362 dump_pdb = 4, & 363 dump_dcd_aligned_cell = 5 364 365 INTEGER, PARAMETER, PUBLIC :: fmt_id_xyz = 1, & 366 fmt_id_pdb = 2 367 368 INTEGER, PARAMETER, PUBLIC :: do_qmmm_none = 0, & 369 do_qmmm_coulomb = 1, & 370 do_qmmm_gauss = 2, & 371 do_qmmm_swave = 3, & 372 do_qmmm_pcharge = 4, & 373 do_qmmm_link_imomm = 1, & 374 do_qmmm_link_gho = 2, & 375 do_qmmm_link_pseudo = 3, & 376 do_qmmm_center_none = 0, & 377 do_qmmm_center_grid = 1, & 378 do_qmmm_wall_none = 0, & 379 do_qmmm_wall_reflective = 1, & 380 do_qmmm_wall_quadratic = 2, & 381 do_qmmm_image_calcmatrix = 0, & 382 do_qmmm_image_iter = 1 383 384 INTEGER, PARAMETER, PUBLIC :: calc_always = 0, & 385 calc_once = 1, & 386 calc_once_done = 2 387 388 INTEGER, PARAMETER, PUBLIC :: do_fm_mom_conserv_none = 0, & 389 do_fm_mom_conserv_equal_f = 1, & 390 do_fm_mom_conserv_equal_a = 2 391 392 INTEGER, PARAMETER, PUBLIC :: do_fm_mom_conserv_core = 0, & 393 do_fm_mom_conserv_qm = 1, & 394 do_fm_mom_conserv_buffer = 2 395 396 INTEGER, PARAMETER, PUBLIC :: do_region_global = 0, & 397 do_region_molecule = 1, & 398 do_region_massive = 2, & 399 do_region_none = 3, & 400 do_region_defined = 4, & 401 do_bondparm_covalent = 0, & 402 do_bondparm_vdw = 1, & 403 do_skip_11 = 0, & 404 do_skip_12 = 1, & 405 do_skip_13 = 2, & 406 do_skip_14 = 3, & 407 do_conn_psf = 1, & 408 do_conn_psf_u = 2, & 409 do_conn_generate = 3, & 410 do_conn_off = 4, & 411 do_conn_mol_set = 5, & 412 do_conn_g87 = 6, & 413 do_conn_g96 = 7, & 414 do_conn_amb7 = 8, & 415 do_conn_user = 9, & 416 do_coord_off = 0, & 417 do_coord_pdb = 1, & 418 do_coord_xyz = 2, & 419 do_coord_g96 = 3, & 420 do_coord_crd = 4, & 421 do_coord_cif = 5, & 422 do_coord_xtl = 6, & 423 do_coord_cp2k = 7 424 425 INTEGER, PARAMETER, PUBLIC :: do_stress_none = 0, & 426 do_stress_analytical = 1, & 427 do_stress_numerical = 2, & 428 do_stress_diagonal_anal = 3, & 429 do_stress_diagonal_numer = 4 430 431 INTEGER, PARAMETER, PUBLIC :: do_mc_traditional = 0, & 432 do_mc_gemc_nvt = 1, & 433 do_mc_gemc_npt = 2, & 434 do_mc_virial = 3 435 436 INTEGER, PARAMETER, PUBLIC :: do_loc_none = 0, & 437 do_loc_jacobi = 1, & 438 do_loc_crazy = 2, & 439 do_loc_direct = 3, & 440 do_loc_l1_norm_sd = 4, & 441 do_loc_scdm = 5 442 443 INTEGER, PARAMETER, PUBLIC :: do_loc_min = 0, & 444 do_loc_max = 1, & 445 op_loc_berry = 0, & 446 op_loc_boys = 1, & 447 op_loc_pipek = 2, & 448 op_loc_l1_norm = 3, & 449 state_loc_all = 0, & 450 state_loc_range = 1, & 451 state_loc_list = 2, & 452 energy_loc_range = 3, & 453 state_loc_none = 4 454 455 INTEGER, PARAMETER, PUBLIC :: do_loc_homo = 0, & 456 do_loc_lumo = 1, & 457 do_loc_both = 2 458 459 INTEGER, PARAMETER, PUBLIC :: orb_s = 0, & 460 orb_px = 1, & 461 orb_py = 2, & 462 orb_pz = 3, & 463 orb_dxy = 4, & 464 orb_dyz = 5, & 465 orb_dzx = 6, & 466 orb_dx2 = 7, & 467 orb_dy2 = 8, & 468 orb_dz2 = 9 469 470 INTEGER, PARAMETER, PUBLIC :: use_mom_ref_com = 0, & 471 use_mom_ref_coac = 1, & 472 use_mom_ref_user = 2, & 473 use_mom_ref_zero = 3 474 475 INTEGER, PARAMETER, PUBLIC :: current_gauge_r = 1, & 476 current_gauge_r_and_step_func = 2, & 477 current_gauge_atom = 3, & 478 current_orb_center_wannier = 1, & 479 current_orb_center_common = 2, & 480 current_orb_center_atom = 3, & 481 current_orb_center_box = 4 482 483 INTEGER, PARAMETER, PUBLIC :: ot_mini_sd = 1, ot_mini_cg = 2, ot_mini_diis = 3, ot_mini_broyden = 4 484 INTEGER, PARAMETER, PUBLIC :: ot_algo_taylor_or_diag = 1, ot_algo_irac = 2 485 INTEGER, PARAMETER, PUBLIC :: ot_chol_irac = 1, ot_poly_irac = 2, ot_lwdn_irac = 3 486 INTEGER, PARAMETER, PUBLIC :: ls_none = 1, ls_2pnt = 2, ls_3pnt = 3, ls_gold = 4, ls_fit = 5 487 INTEGER, PARAMETER, PUBLIC :: ot_precond_none = 0, & 488 ot_precond_full_single = 1, & 489 ot_precond_full_kinetic = 2, & 490 ot_precond_s_inverse = 3, & 491 ot_precond_full_all = 5, & 492 ot_precond_full_single_inverse = 6 493 INTEGER, PARAMETER, PUBLIC :: ot_precond_solver_default = 1, & 494 ot_precond_solver_inv_chol = 2, & 495 ot_precond_solver_direct = 3, & 496 ot_precond_solver_update = 4 497 498 INTEGER, PARAMETER, PUBLIC :: diag_standard = 1, & 499 diag_ot = 2, & 500 diag_block_krylov = 3, & 501 diag_block_davidson = 4, & 502 diag_filter_matrix = 5 503 504 INTEGER, PUBLIC, PARAMETER :: default_lbfgs_method_id = 1, & 505 default_bfgs_method_id = 2, & 506 default_cg_method_id = 3 507 508 INTEGER, PUBLIC, PARAMETER :: default_minimization_method_id = 1, & 509 default_ts_method_id = 2, & 510 default_cell_method_id = 3, & 511 default_shellcore_method_id = 4 512 513 INTEGER, PUBLIC, PARAMETER :: none_ts_method_id = 0, & 514 default_dimer_method_id = 1 515 516 INTEGER, PUBLIC, PARAMETER :: do_first_rotation_step = 0, & 517 do_second_rotation_step = 1, & 518 do_third_rotation_step = 2 519 520 INTEGER, PUBLIC, PARAMETER :: default_cell_geo_opt_id = 0, & 521 default_cell_md_id = 1, & 522 default_cell_direct_id = 2 523 524 INTEGER, PARAMETER, PUBLIC :: xc_funct_no_shortcut = 0, & 525 xc_funct_blyp = 1, & 526 xc_funct_pade = 2, & 527 xc_funct_pbe = 3, & 528 xc_funct_tpss = 4, & 529 xc_funct_hcth120 = 5, & 530 xc_funct_olyp = 6, & 531 xc_funct_bp = 7, & 532 xc_none = 8, & 533 xc_funct_xwpbe = 9, & 534 xc_funct_b3lyp = 10, & 535 xc_funct_pbe0 = 11, & 536 xc_funct_beefvdw = 12 537 INTEGER, PARAMETER, PUBLIC :: sic_none = 0, & 538 sic_mauri_us = 1, & 539 sic_mauri_spz = 2, & 540 sic_ad = 3, & 541 sic_eo = 4 542 INTEGER, PARAMETER, PUBLIC :: sic_list_all = 1, & 543 sic_list_unpaired = 2 544 INTEGER, PARAMETER, PUBLIC :: tddfpt_singlet = 0, & 545 tddfpt_triplet = 1, & 546 tddfpt_spin_cons = 2, & 547 tddfpt_spin_flip = 3 548 INTEGER, PARAMETER, PUBLIC :: tddfpt_lanczos = 0, & 549 tddfpt_davidson = 1 550 INTEGER, PARAMETER, PUBLIC :: tddfpt_kernel_full = 1, & 551 tddfpt_kernel_stda = 0 552 INTEGER, PARAMETER, PUBLIC :: oe_none = 0, & 553 oe_lb = 1, & 554 oe_gllb = 2, & 555 oe_saop = 3, & 556 oe_sic = 44, & 557 oe_shift = 4 558 INTEGER, PARAMETER, PUBLIC :: no_excitations = 0, & 559 tddfpt_excitations = 1 560 INTEGER, PARAMETER, PUBLIC :: xc_vdw_fun_none = 100, & 561 xc_vdw_fun_pairpot = 101, & 562 xc_vdw_fun_nonloc = 102 563 INTEGER, PARAMETER, PUBLIC :: vdw_pairpot_dftd2 = 1, & 564 vdw_pairpot_dftd3 = 2, & 565 vdw_pairpot_dftd3bj = 3 566 INTEGER, PARAMETER, PUBLIC :: vdw_nl_DRSLL = 1, & 567 vdw_nl_LMKLL = 2, & 568 vdw_nl_RVV10 = 3 569 570 ! Input constants for relativistic calculations 571 INTEGER, PARAMETER, PUBLIC :: rel_none = 0, & 572 rel_dkh = 1, & 573 rel_zora = 2 574 INTEGER, PARAMETER, PUBLIC :: rel_zora_full = 100, & 575 rel_zora_mp = 101, & 576 rel_sczora_mp = 102 577 INTEGER, PARAMETER, PUBLIC :: rel_trans_full = 0, & 578 rel_trans_molecule = 1, & 579 rel_trans_atom = 2 580 INTEGER, PARAMETER, PUBLIC :: rel_pot_full = 0, & 581 rel_pot_erfc = 1 582 583 INTEGER, PARAMETER, PUBLIC :: do_add = 1, & 584 do_remove = 2 585 586 INTEGER, PARAMETER, PUBLIC :: xc_pot_energy_none = 0, & 587 xc_pot_energy_xc_functional = 1, & 588 xc_pot_energy_sum_eigenvalues = 2 589 590 INTEGER, PARAMETER, PUBLIC :: xc_pot_none = 1000, & 591 xc_pot_saop = 1001 592 593 ! Hirshfeld partitioning 594 INTEGER, PARAMETER, PUBLIC :: shape_function_gaussian = 1, & 595 shape_function_density = 2 596 INTEGER, PARAMETER, PUBLIC :: ref_charge_atomic = 100, & 597 ref_charge_mulliken = 200 598 INTEGER, PARAMETER, PUBLIC :: radius_covalent = 10, & 599 radius_user = 11, & 600 radius_single = 12, & 601 radius_vdw = 13, & 602 radius_default = 14 603 604 ! MAO 605 INTEGER, PARAMETER, PUBLIC :: mao_basis_orb = 2000, & 606 mao_basis_prim = 2001, & 607 mao_basis_ext = 2002 608 609 ! X-Ray spectra Calculation 610 INTEGER, PARAMETER, PUBLIC :: xas_none = 0, & 611 xas_tp_hh = 1, & 612 xas_tp_fh = 2, & 613 xes_tp_val = 3, & 614 xas_tp_xhh = 4, & 615 xas_tp_xfh = 5, & 616 xas_dscf = 6, & 617 xas_tp_flex = 7 618 INTEGER, PARAMETER, PUBLIC :: xas_not_excited = 0, & 619 xas_1s_type = 1, & 620 xas_2s_type = 2, & 621 xas_2p_type = 3, & 622 xas_3s_type = 4, & 623 xas_3p_type = 5, & 624 xas_3d_type = 6, & 625 xas_4s_type = 7, & 626 xas_4p_type = 8, & 627 xas_4d_type = 9, & 628 xas_4f_type = 10 629 INTEGER, PARAMETER, PUBLIC :: xas_dip_len = 1, & 630 xas_dip_vel = 2 631 INTEGER, PARAMETER, PUBLIC :: xas_scf_default = 0, & 632 xas_scf_general = 1 633 634 ! Time-dependent XAS 635 INTEGER, PARAMETER, PUBLIC :: xas_tdp_by_index = 1, & 636 xas_tdp_by_kind = 2, & 637 xas_tdp_roks = 1, & 638 xas_tdp_uks = 2 639 640 ! Form of dipole operator for TDDFPT oscillator strength calculation 641 INTEGER, PARAMETER, PUBLIC :: tddfpt_dipole_berry = 1, & 642 tddfpt_dipole_length = 2, & 643 tddfpt_dipole_velocity = 3 644 645 ! Linear Response for properties 646 INTEGER, PARAMETER, PUBLIC :: lr_none = 0, & 647 lr_chemshift = 1, & 648 lr_gtensor = 2, & 649 lr_current = 3 650 651 ! EIP models 652 INTEGER, PARAMETER, PUBLIC :: use_bazant_eip = 1, & 653 use_lenosky_eip = 2 654 655 ! ddapc restraint forms 656 INTEGER, PARAMETER, PUBLIC :: do_ddapc_restraint = 773, & 657 do_ddapc_constraint = 774 658 659 ! outer scf types 660 INTEGER, PARAMETER, PUBLIC :: outer_scf_ddapc_constraint = 123, & 661 outer_scf_s2_constraint = 124, & 662 outer_scf_becke_constraint = 125, & 663 outer_scf_none = 126, & 664 outer_scf_basis_center_opt = 127, & 665 outer_scf_cdft_constraint = 128, & 666 outer_scf_hirshfeld_constraint = 129 667 668 ! outer scf optimizers 669 INTEGER, PARAMETER, PUBLIC :: outer_scf_optimizer_sd = 1001, & 670 outer_scf_optimizer_diis = 1002, & 671 outer_scf_optimizer_none = 1003, & 672 outer_scf_optimizer_bisect = 1004, & 673 outer_scf_optimizer_broyden = 1005, & 674 outer_scf_optimizer_newton = 1006, & 675 outer_scf_optimizer_secant = 1007, & 676 outer_scf_optimizer_newton_ls = 1008 677 678 ! outer scf broyden optimizer types 679 INTEGER, PARAMETER, PUBLIC :: broyden_type_1 = 1101, & 680 broyden_type_1_explicit = 1102, & 681 broyden_type_2 = 1103, & 682 broyden_type_2_explicit = 1104, & 683 broyden_type_1_ls = 1105, & 684 broyden_type_1_explicit_ls = 1106, & 685 broyden_type_2_ls = 1107, & 686 broyden_type_2_explicit_ls = 1108 687 688 ! finite difference types for calculation of inverse jacobian 689 INTEGER, PARAMETER, PUBLIC :: jacobian_fd1 = 1, & 690 jacobian_fd1_backward = 2, & 691 jacobian_fd2 = 3, & 692 jacobian_fd2_backward = 4, & 693 jacobian_fd1_central = 5 694 695 ! s2 restraint forms 696 INTEGER, PARAMETER, PUBLIC :: do_s2_restraint = 872, & 697 do_s2_constraint = 873 698 699 ! Becke cutoff schemes 700 INTEGER, PARAMETER, PUBLIC :: becke_cutoff_global = 790, & 701 becke_cutoff_element = 791 702 703 ! CDFT constraint and control types 704 INTEGER, PARAMETER, PUBLIC :: ot2cdft = 101, & 705 cdft2ot = 102 706 707 ! CDFT constraint type definitions 708 INTEGER, PARAMETER, PUBLIC :: cdft_charge_constraint = 820, & 709 cdft_magnetization_constraint = 821, & 710 cdft_alpha_constraint = 822, & 711 cdft_beta_constraint = 823 712 713 ! Mixed CDFT calculation run types 714 INTEGER, PARAMETER, PUBLIC :: mixed_cdft_serial = 90, & 715 mixed_cdft_parallel_nobuild = 91, & 716 mixed_cdft_parallel = 92 717 718 ! ROKS schemes 719 INTEGER, PARAMETER, PUBLIC :: general_roks = 1, & 720 high_spin_roks = 2 721 722 ! mixing of force envs 723 INTEGER, PARAMETER, PUBLIC :: mix_linear_combination = 701, & 724 mix_minimum = 702, & 725 mix_coupled = 703, & 726 mix_restrained = 704, & 727 mix_generic = 705, & 728 mix_mymix = 706, & 729 mix_cdft = 707 730 731 ! cost models for distribution 2d 732 INTEGER, PARAMETER, PUBLIC :: model_block_count = 453, & 733 model_block_surface = 454, & 734 model_block_lmax = 455 735 736 ! clustering methods 737 INTEGER, PARAMETER, PUBLIC :: clustering_none = 0, & 738 clustering_box = 1, & 739 clustering_h_on_heavier = 2, & 740 clustering_small_on_larger = 3 741 742 ! HFX potential type (ri_default for RI but used with potentials) 743 INTEGER, PARAMETER, PUBLIC :: do_potential_coulomb = 1, & 744 do_potential_short = 2, & 745 do_potential_long = 3, & 746 do_potential_mix_cl = 4, & 747 do_potential_gaussian = 5, & 748 do_potential_mix_lg = 6, & 749 do_potential_id = 7, & 750 do_potential_truncated = 8, & 751 do_potential_mix_cl_trunc = 9, & 752 do_potential_TShPSC = 1009, & 753 ri_default = 10001 754 755 ! HFX periodic number of shells 756 INTEGER, PARAMETER, PUBLIC :: do_hfx_auto_shells = -1 757 758 ! adiabatic hybrid type 759 INTEGER, PARAMETER, PUBLIC :: do_adiabatic_hybrid_mcy3 = 1 760 761 ! adiabatic model type 762 INTEGER, PARAMETER, PUBLIC :: do_adiabatic_model_pade = 1 763 764 ! HFX evaluation type 765 INTEGER, PARAMETER, PUBLIC :: hfx_do_eval_energy = 1, & 766 hfx_do_eval_forces = 2 767 768 ! HFX RI matrix methods 769 INTEGER, PARAMETER, PUBLIC :: hfx_ri_do_2c_iter = 1, & 770 hfx_ri_do_2c_diag = 2, & 771 hfx_ri_do_2c_cholesky = 3 772 773 ! mode selctive vibrational analysis 774 INTEGER, PARAMETER, PUBLIC :: ms_guess_bfgs = 1, & 775 ms_guess_atomic = 2, & 776 ms_guess_restart = 3, & 777 ms_guess_restart_vec = 4, & 778 ms_guess_molden = 5 779 780 ! BASIS SET PARAMETER 781 ! This parameter identifies basis sets 782 INTEGER, PARAMETER, PUBLIC :: use_orb_basis_set = 1, & 783 use_aux_fit_basis_set = 2, & 784 use_aux_basis_set = 3, & 785 use_ri_aux_basis_set = 4, & 786 use_lri_basis_set = 5 787 ! ADMM PARAMETER 788 ! This parameter defines the method to use for the purification 789 INTEGER, PARAMETER, PUBLIC :: do_admm_purify_none = 1, & 790 do_admm_purify_cauchy = 2, & 791 do_admm_purify_cauchy_subspace = 3, & 792 do_admm_purify_mo_diag = 4, & 793 do_admm_purify_mo_no_diag = 5, & 794 do_admm_purify_mcweeny = 6, & 795 do_admm_purify_none_dm = 7 796 797 ! This parameter defines when to use blocking 798 INTEGER, PARAMETER, PUBLIC :: do_admm_basis_projection = 0, & 799 do_admm_blocking_purify_full = 1, & 800 do_admm_blocked_projection = 2, & 801 do_admm_charge_constrained_projection = 3 802 803 ! This parameter defines when to use blocking 804 INTEGER, PARAMETER, PUBLIC :: do_admm_aux_exch_func_default = 0, & 805 do_admm_aux_exch_func_pbex = 1, & 806 do_admm_aux_exch_func_none = 2, & 807 do_admm_aux_exch_func_opt = 3, & 808 do_admm_aux_exch_func_bee = 4 809 810 ! Define scaling of the exchange correction 811 INTEGER, PARAMETER, PUBLIC :: do_admm_exch_scaling_none = 0, & 812 do_admm_exch_scaling_merlot = 1 813 814 ! Define DFT+U method identifier codes 815 INTEGER, PARAMETER, PUBLIC :: plus_u_lowdin = 1, & 816 plus_u_mulliken = 2, & 817 plus_u_mulliken_charges = 3 818 819 ! Define identifier codes for smearing method 820 INTEGER, PARAMETER, PUBLIC :: smear_energy_window = 1, & 821 smear_fermi_dirac = 2, & 822 smear_list = 3 823 824 ! Define identifier codes for mixing method 825 826 INTEGER, PARAMETER, PUBLIC :: no_mix = 0, & 827 direct_p_mix = 1, & 828 kerker_mix = 2, & 829 pulay_mix = 3, & 830 broy_mix = 4, & 831 broy_mix_new = 5, & 832 multisec_mix = 6 833 834 ! DIAGONALIZATION library 835 INTEGER, PARAMETER, PUBLIC :: do_diag_sl = 1, & 836 do_diag_elpa = 2 837 ! FFT library 838 ! these might need sync with fft_lib.F 839 INTEGER, PARAMETER, PUBLIC :: do_fft_sg = 1, & 840 do_fft_fftw3 = 3 841 INTEGER, PARAMETER, PUBLIC :: fftw_plan_estimate = 1, & 842 fftw_plan_measure = 2, & 843 fftw_plan_patient = 3, & 844 fftw_plan_exhaustive = 4 845 846 !real time propagation 847 INTEGER, PARAMETER, PUBLIC :: do_taylor = 1, & 848 do_pade = 2, & 849 do_arnoldi = 3, & 850 do_bch = 4 851 852 INTEGER, PARAMETER, PUBLIC :: do_etrs = 1, & 853 do_cn = 2, & 854 do_em = 3 855 856 INTEGER, PARAMETER, PUBLIC :: use_scf_wfn = 1, & 857 use_restart_wfn = 2, & 858 use_rt_restart = 3 859 860 INTEGER, PARAMETER, PUBLIC :: constant_env = 1, & 861 gaussian_env = 2, & 862 ramp_env = 3, & 863 custom_env = 4 864 865 ! how to solve polarizable force fields 866 INTEGER, PARAMETER, PUBLIC :: do_fist_pol_none = 1, & 867 do_fist_pol_sc = 2, & 868 do_fist_pol_cg = 3 869 870 ! some dm_ls_scf parameters 871 INTEGER, PARAMETER, PUBLIC :: ls_s_preconditioner_none = 7, & 872 ls_s_preconditioner_atomic = 13, & 873 ls_s_preconditioner_molecular = 17 874 875 INTEGER, PARAMETER, PUBLIC :: ls_cluster_atomic = 111, & 876 ls_cluster_molecular = 112 877 878 INTEGER, PARAMETER, PUBLIC :: ls_s_inversion_hotelling = 3, & 879 ls_s_inversion_sign_sqrt = 5, & 880 ls_s_inversion_none = 6 881 882 INTEGER, PARAMETER, PUBLIC :: ls_s_sqrt_ns = 1, & 883 ls_s_sqrt_proot = 2 884 885 INTEGER, PARAMETER, PUBLIC :: ls_scf_sign = 17, ls_scf_trs4 = 18, & 886 ls_scf_tc2 = 19, ls_scf_pexsi = 20 887 888 INTEGER, PARAMETER, PUBLIC :: ls_scf_sign_ns = 1, ls_scf_sign_proot = 2, ls_scf_sign_submatrix = 3 889 890 INTEGER, PARAMETER, PUBLIC :: ls_scf_submatrix_sign_ns = 1, ls_scf_submatrix_sign_direct = 2 891 892 INTEGER, PARAMETER, PUBLIC :: ls_scf_line_search_3point = 3, & 893 ls_scf_line_search_3point_2d = 6 894 ! some ZMP paramenters 895 INTEGER, PARAMETER, PUBLIC :: use_coulomb = 1, & 896 use_diff = 2, & 897 use_no = 3 898 899 ! parameters for ALMO methods 900 INTEGER, PARAMETER, PUBLIC :: almo_domain_layout_orbital = 1, & 901 almo_domain_layout_atomic = 10, & 902 almo_domain_layout_molecular = 100 903 904 INTEGER, PARAMETER, PUBLIC :: almo_mat_distr_atomic = 1, & 905 almo_mat_distr_molecular = 2 906 907 INTEGER, PARAMETER, PUBLIC :: almo_constraint_block_diagonal = 0, & 908 almo_constraint_distance = 1, & 909 almo_constraint_ao_overlap = 2 910 911 ! methods to treat electron delocalization 912 INTEGER, PARAMETER, PUBLIC :: almo_deloc_none = 0, & 913 almo_deloc_x = 10, & 914 almo_deloc_xalmo_x = 11, & 915 almo_deloc_xk = 12, & 916 almo_deloc_xalmo_scf = 13, & 917 almo_deloc_xalmo_1diag = 14, & 918 almo_deloc_scf = 100, & 919 almo_deloc_x_then_scf = 110 920 921 INTEGER, PARAMETER, PUBLIC :: almo_scf_dm_sign = 1, & 922 almo_scf_diag = 2, & 923 almo_scf_pcg = 3, & 924 almo_scf_trustr = 4, & 925 almo_scf_skip = 0 926 927 INTEGER, PARAMETER, PUBLIC :: penalty_type_none = 0, & 928 penalty_type_lndet = 1, & 929 penalty_type_nlmo = 2 930 931 ! optimizer parameters 932 INTEGER, PARAMETER, PUBLIC :: cg_zero = 0, & 933 cg_polak_ribiere = 1, & 934 cg_fletcher_reeves = 2, & 935 cg_hestenes_stiefel = 3, & 936 cg_fletcher = 4, & 937 cg_liu_storey = 5, & 938 cg_dai_yuan = 6, & 939 cg_hager_zhang = 7 940 INTEGER, PARAMETER, PUBLIC :: trustr_steihaug = 1, & 941 trustr_cauchy = 2, & 942 trustr_dogleg = 3 943 INTEGER, PARAMETER, PUBLIC :: optimizer_diis = 1, & 944 optimizer_pcg = 2, & 945 optimizer_trustr = 4, & 946 optimizer_lin_eq_pcg = 3 947 INTEGER, PARAMETER, PUBLIC :: xalmo_prec_zero = 0, & 948 xalmo_prec_domain = 1, & 949 xalmo_prec_full = 2 950 INTEGER, PARAMETER, PUBLIC :: xalmo_case_block_diag = 0, & 951 xalmo_case_fully_deloc = 1, & 952 xalmo_case_normal = -1 953 INTEGER, PARAMETER, PUBLIC :: xalmo_trial_simplex = 0, & 954 xalmo_trial_r0_out = 1 955 956 ! parameters for CT methods 957 INTEGER, PARAMETER, PUBLIC :: tensor_orthogonal = 1, & 958 tensor_up_down = 2 959 INTEGER, PARAMETER, PUBLIC :: virt_full = 1, & 960 virt_minimal = 2, & 961 virt_occ_size = 3, & 962 virt_number = 4 963 964 ! spd matrix inversion algorithm 965 INTEGER, PARAMETER, PUBLIC :: spd_inversion_ls_hotelling = 0, & 966 spd_inversion_dense_cholesky = 1, & 967 spd_inversion_ls_taylor = 2 968 969 ! some MP2 parameters 970 INTEGER, PARAMETER, PUBLIC :: mp2_method_none = 0, & 971 mp2_method_direct = 4, & 972 mp2_method_gpw = 6, & 973 ri_mp2_method_gpw = 7, & 974 ri_rpa_method_gpw = 8, & 975 ri_mp2_laplace = 9, & 976 mp2_ri_optimize_basis = 10, & 977 wfc_mm_style_gemm = 11, & 978 wfc_mm_style_syrk = 12 979 980 ! G0W0 parameter 981 INTEGER, PARAMETER, PUBLIC :: ri_rpa_g0w0_crossing_z_shot = 1, & 982 ri_rpa_g0w0_crossing_newton = 2, & 983 ri_rpa_g0w0_crossing_bisection = 3, & 984 gw_no_print_exx = 5, & 985 gw_print_exx = 6, & 986 gw_read_exx = 7, & 987 gw_skip_for_regtest = 8 988 989 INTEGER, PARAMETER, PUBLIC :: gw_pade_approx = 0, & 990 gw_two_pole_model = 1 991 992 ! periodic RESP parameters 993 INTEGER, PARAMETER, PUBLIC :: do_resp_x_dir = 0, & 994 do_resp_y_dir = 1, & 995 do_resp_z_dir = 2, & 996 do_resp_minus_x_dir = 3, & 997 do_resp_minus_y_dir = 4, & 998 do_resp_minus_z_dir = 5, & 999 use_cambridge_vdw_radii = 0, & 1000 use_uff_vdw_radii = 1 1001 1002 ! basis optimization parameters 1003 INTEGER, PARAMETER, PUBLIC :: do_opt_all = 0, & 1004 do_opt_none = 1, & 1005 do_opt_coeff = 2, & 1006 do_opt_exps = 3 1007 1008 ! LRI parameters for inverse of overlap 1009 INTEGER, PARAMETER, PUBLIC :: do_lri_inv = 0, & 1010 do_lri_pseudoinv_svd = 1, & 1011 do_lri_pseudoinv_diag = 2, & 1012 do_lri_inv_auto = 3 1013 1014 ! LRI basis optimization parameters 1015 INTEGER, PARAMETER, PUBLIC :: do_lri_opt_all = 0, & 1016 do_lri_opt_coeff = 1, & 1017 do_lri_opt_exps = 2 1018 1019 ! Active smape model parameters 1020 INTEGER, PARAMETER, PUBLIC :: hf_model = 100, & 1021 rsdft_model = 101, & 1022 dmft_model = 102 1023 1024 ! callgraph parameters 1025 INTEGER, PARAMETER, PUBLIC :: callgraph_none = 0, & 1026 callgraph_master = 1, & 1027 callgraph_all = 2 1028 1029 ! kg coloring parameters 1030 INTEGER, PARAMETER, PUBLIC :: kg_color_dsatur = 0, & 1031 kg_color_greedy = 1 1032 ! kg kinetic energy embedding potential 1033 INTEGER, PARAMETER, PUBLIC :: kg_tnadd_embed = 100, & 1034 kg_tnadd_embed_ri = 101, & 1035 kg_tnadd_atomic = 200, & 1036 kg_tnadd_none = 300 1037 1038 INTEGER, PARAMETER, PUBLIC :: kg_cholesky = 3001 1039 1040 ! non-scf energy corrections 1041 INTEGER, PARAMETER, PUBLIC :: ec_diagonalization = 1001, & 1042 ec_curvy_steps = 1002, & 1043 ec_matrix_sign = 1003, & 1044 ec_matrix_trs4 = 1004, & 1045 ec_matrix_tc2 = 1005 1046 INTEGER, PARAMETER, PUBLIC :: ec_functional_harris = 2001 1047 1048 ! swarm parameters 1049 INTEGER, PARAMETER, PUBLIC :: swarm_do_glbopt = 1 1050 1051 ! global opt parameters 1052 INTEGER, PARAMETER, PUBLIC :: glbopt_do_minhop = 1, & 1053 glbopt_do_mincrawl = 2 1054 1055 ! Self-consistent continuum solvation (SCCS) models 1056 INTEGER, PARAMETER, PUBLIC :: sccs_andreussi = 0, & 1057 sccs_fattebert_gygi = 1 1058 1059 ! Derivative method used by the SCCS 1060 INTEGER, PARAMETER, PUBLIC :: sccs_derivative_fft = 0, & 1061 sccs_derivative_cd3 = 1, & 1062 sccs_derivative_cd5 = 2, & 1063 sccs_derivative_cd7 = 3 1064 1065 ! fm matrix multiplication 1066 INTEGER, PARAMETER, PUBLIC :: do_pdgemm = 1, & 1067 do_dbcsr = 2 1068 1069 ! Dispersion DFTB 1070 INTEGER, PARAMETER, PUBLIC :: dispersion_uff = 100, & 1071 dispersion_d3 = 200 1072 1073 ! Transport section 1074 INTEGER, PARAMETER, PUBLIC :: transport_localscf = 1, & 1075 transport_transmission = 2, & 1076 transport_negf = 3, & 1077 linsolver_splitsolve = 11, & 1078 linsolver_superlu = 12, & 1079 linsolver_mumps = 13, & 1080 linsolver_full = 14, & 1081 linsolver_banded = 15, & 1082 linsolver_pardiso = 16, & 1083 linsolver_umfpack = 17, & 1084 matrixinv_full = 101, & 1085 matrixinv_pexsi = 102, & 1086 matrixinv_pardiso = 103, & 1087 matrixinv_rgf = 104, & 1088 injmethod_evp = 21, & 1089 injmethod_beyn = 22, & 1090 injsign_positive = 1, & 1091 injsign_negative = -1, & 1092 rlaxisint_GaussChebyshev = 31, & 1093 rlaxisint_trapezoidal = 32, & 1094 rlaxisint_readfromfile = 33, & 1095 rho_negf = 41, & 1096 rho_qtbm = 42, & 1097 neutlead_bs = 51, & 1098 neutlead_dos = 52 1099 1100 ! Active Space Section: orbital selection methods 1101 INTEGER, PARAMETER, PUBLIC :: casci_canonical = 100, & 1102 wannier_projection = 101, & 1103 mao_projection = 102 1104 INTEGER, PARAMETER, PUBLIC :: eri_method_full_gpw = 1, & 1105 eri_method_gpw_ht = 2 1106 INTEGER, PARAMETER, PUBLIC :: eri_operator_coulomb = 1, & 1107 eri_operator_yukawa = 2, & 1108 eri_operator_erf = 3, & 1109 eri_operator_erfc = 4, & 1110 eri_operator_gaussian = 5 1111 1112 INTEGER, PARAMETER, PUBLIC :: do_eri_gpw = 0, & 1113 do_eri_mme = 1, & 1114 do_eri_os = 2, & 1115 eri_default = 3 1116 1117 ! Cell optimisation constraints 1118 INTEGER, PARAMETER, PUBLIC :: fix_none = 0, & 1119 fix_x = 1, & 1120 fix_y = 2, & 1121 fix_z = 3, & 1122 fix_xy = 4, & 1123 fix_xz = 5, & 1124 fix_yz = 6 1125 1126 ! Non-equilibrium Green's function method 1127 INTEGER, PARAMETER, PUBLIC :: negfint_method_cc = 0, & 1128 negfint_method_simpson = 1 1129 INTEGER, PARAMETER, PUBLIC :: negfrun_main = 0, & 1130 negfrun_fermilevel = 1 1131 ! Type of embedding 1132 INTEGER, PARAMETER, PUBLIC :: dfet = 0, & 1133 dmfet = 1 1134 1135 ! DFT embedding: optimization of potential 1136 INTEGER, PARAMETER, PUBLIC :: embed_steep_desc = 0, & 1137 embed_quasi_newton = 1, & 1138 embed_level_shift = 2 1139 INTEGER, PARAMETER, PUBLIC :: embed_grid_bohr = 0, & 1140 embed_grid_angstrom = 1 1141 INTEGER, PARAMETER, PUBLIC :: embed_none = 0, & 1142 embed_diff = 1, & 1143 embed_fa = 2, & 1144 embed_resp = 3 1145 1146 ! MOLDEN format 1147 INTEGER, PARAMETER, PUBLIC :: gto_cartesian = 1, & 1148 gto_spherical = 2 1149 1150END MODULE input_constants 1151