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CP2K 2.4 (Revision 12889)
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00001 !-----------------------------------------------------------------------------! 00002 ! CP2K: A general program to perform molecular dynamics simulations ! 00003 ! Copyright (C) 2000 - 2013 CP2K developers group ! 00004 !-----------------------------------------------------------------------------! 00005 00006 ! ***************************************************************************** 00015 MODULE input_constants 00016 USE f77_blas 00017 USE kinds, ONLY: dp 00018 00019 IMPLICIT NONE 00020 PRIVATE 00021 00022 ! Tags for development/release versions 00023 INTEGER, PARAMETER, PUBLIC :: id_development_version=0, 00024 id_release_version=1 00025 00026 ! Program Names 00027 INTEGER, PARAMETER, PUBLIC :: do_atom=1, 00028 do_farming=2, 00029 do_test=3, 00030 do_cp2k=4, 00031 do_optimize_input=5, 00032 do_opt_basis=6 00033 00034 INTEGER, PARAMETER, PUBLIC :: opt_force_matching=1 00035 00036 INTEGER, PARAMETER, PUBLIC :: do_full_density=0, 00037 do_spin_density=1 00038 00039 INTEGER, PARAMETER, PUBLIC :: do_no_et=0, 00040 do_et_ddapc=1, 00041 do_et_becke=2 00042 ! Method Names 00043 INTEGER, PARAMETER, PUBLIC :: do_qs=1, 00044 do_fist=2, 00045 do_qmmm=4, 00046 do_eip=5, 00047 do_ep=6, 00048 do_mixed=7 00049 00050 ! QMMM 00051 REAL(KIND=dp), PARAMETER, PUBLIC :: RADIUS_QMMM_DEFAULT = 0.80_dp, ! Angstrom 00052 ALPHA_IMOMM_DEFAULT = 1.38_dp, 00053 CHARGE_SCALE_FACTOR = 1.00_dp 00054 ! BAND 00055 INTEGER, PARAMETER, PUBLIC :: band_md_opt=0, 00056 band_diis_opt=1 00057 00058 INTEGER, PARAMETER, PUBLIC :: do_band_cartesian=0, 00059 do_band_collective=1 00060 ! Weight_types 00061 INTEGER, PARAMETER, PUBLIC :: weight_type_unit=0, 00062 weight_type_mass=1 00063 00064 ! Blacs type of distribution 00065 INTEGER, PARAMETER, PUBLIC :: BLACS_GRID_SQUARE = 1, 00066 BLACS_GRID_ROW = 2, 00067 BLACS_GRID_COL = 3 00068 00069 ! diag methods 00070 INTEGER, PARAMETER, PUBLIC :: do_diag_syevd = 1, 00071 do_diag_syevx = 2 00072 ! initial matrix methods methods 00073 INTEGER, PARAMETER, PUBLIC :: do_mat_random = 1, 00074 do_mat_read = 2 00075 00076 ! EWALD methods 00077 INTEGER, PARAMETER, PUBLIC :: do_ewald_none=1, 00078 do_ewald_ewald=2, 00079 do_ewald_pme=3, 00080 do_ewald_spme=4 00081 00082 INTEGER, PARAMETER, PUBLIC :: do_constr_none=1, 00083 do_constr_atomic=2, 00084 do_constr_molec=3 00085 00086 INTEGER, PARAMETER, PUBLIC :: do_cell_cp2k=1, 00087 do_cell_xsc=2 00088 00089 INTEGER, PARAMETER, PUBLIC :: plane_def_atoms=0, 00090 plane_def_vec=1 00091 00092 INTEGER, PARAMETER, PUBLIC :: rmsd_all=0, 00093 rmsd_list=1, 00094 rmsd_weightlist=2 00095 00096 INTEGER, PARAMETER, PUBLIC :: do_rep_interleaved=0, 00097 do_rep_blocked=1 00098 00099 ! MD Ensemble 00100 INTEGER, PARAMETER, PUBLIC :: nve_ensemble=1, 00101 nvt_ensemble=2, 00102 npt_i_ensemble=3, 00103 npt_f_ensemble=4, 00104 nph_uniaxial_ensemble=5, 00105 nph_uniaxial_damped_ensemble=6, 00106 nph_ensemble=7, 00107 isokin_ensemble=8, 00108 reftraj_ensemble=9, 00109 langevin_ensemble=10, 00110 npe_f_ensemble=11, 00111 npe_i_ensemble=12, 00112 nvt_adiabatic_ensemble=13 00113 00114 INTEGER, PARAMETER, PUBLIC :: do_thermo_same_as_part=100, 00115 do_thermo_nose=101, 00116 do_thermo_csvr=102, 00117 do_thermo_gle=103, 00118 do_thermo_al=104 00119 00120 00121 ! Run Types 00122 INTEGER, PARAMETER, PUBLIC :: none_run=1, 00123 energy_run=2, 00124 energy_force_run=3, 00125 mol_dyn_run=4, 00126 geo_opt_run=5, 00127 mon_car_run=6, 00128 electronic_spectra_run=7, 00129 debug_run=8, 00130 bsse_run=9, 00131 linear_response_run=10, 00132 pint_run=11, 00133 vib_anal=12, 00134 do_band=13, 00135 cell_opt_run=14, 00136 real_time_propagation=15, 00137 ehrenfest=16, 00138 do_tamc=17 00139 00140 ! Run Types of Atom Code 00141 INTEGER, PARAMETER, PUBLIC :: atom_no_run=1, 00142 atom_energy_run=2, 00143 atom_basis_run=3, 00144 atom_pseudo_run=4 00145 00146 ! Integral types in Atom Code 00147 INTEGER, PARAMETER, PUBLIC :: do_analytic=1, 00148 do_semi_analytic=2, 00149 do_numeric=3 00150 ! Basis set type for Atom Code 00151 INTEGER, PARAMETER, PUBLIC :: gaussian=1, 00152 geometrical_gto=2, 00153 contracted_gto=3, 00154 slater=4, 00155 numerical=5 00156 ! Method type for Atom Code 00157 INTEGER, PARAMETER, PUBLIC :: do_rks_atom=1, 00158 do_uks_atom=2, 00159 do_rhf_atom=3, 00160 do_uhf_atom=4, 00161 do_rohf_atom=5 00162 ! Relativistic correction for Atom Code 00163 INTEGER, PARAMETER, PUBLIC :: do_nonrel_atom=100, 00164 do_zoramp_atom=101, 00165 do_dkh0_atom=110, 00166 do_dkh1_atom=111, 00167 do_dkh2_atom=112, 00168 do_dkh3_atom=113, 00169 do_dkh4_atom=114, 00170 do_dkh5_atom=115 00171 00172 ! Pseudopotential type for Atom Code 00173 INTEGER, PARAMETER, PUBLIC :: no_pseudo=0, 00174 gth_pseudo=1 00175 ! BAND 00176 INTEGER, PARAMETER, PUBLIC :: do_b_neb=0, 00177 do_it_neb=1, 00178 do_ci_neb=2, 00179 do_d_neb=3, 00180 do_sm=4, 00181 do_eb=5 00182 00183 INTEGER, PARAMETER, PUBLIC :: pot_neb_full=0, 00184 pot_neb_fe=1, 00185 pot_neb_me=2 00186 00187 INTEGER, PARAMETER, PUBLIC :: cholesky_off=0, 00188 cholesky_reduce=1, 00189 cholesky_restore=2, 00190 cholesky_inverse=3 00191 00192 INTEGER, PARAMETER, PUBLIC :: atomic_guess=1, 00193 restart_guess=2, 00194 random_guess=3, 00195 core_guess=4, 00196 densities_guess=5, 00197 history_guess=6, 00198 no_guess=7, 00199 mopac_guess=8, 00200 sparse_guess=9 00201 00202 INTEGER, PARAMETER, PUBLIC :: pw_interp=1, 00203 spline3_nopbc_interp=2, 00204 spline3_pbc_interp=3 00205 00206 INTEGER, PARAMETER, PUBLIC :: do_gapw_gcs=1, 00207 do_gapw_gct=2, 00208 do_gapw_log=3 00209 00210 INTEGER, PARAMETER, PUBLIC :: do_pwgrid_spherical=1, 00211 do_pwgrid_ns_fullspace=2, 00212 do_pwgrid_ns_halfspace=3 00213 00214 INTEGER, PARAMETER, PUBLIC :: wfi_use_guess_method_nr=0, 00215 wfi_use_prev_p_method_nr=1, 00216 wfi_use_prev_rho_r_method_nr=2, 00217 wfi_linear_wf_method_nr=3, 00218 wfi_linear_p_method_nr=4, 00219 wfi_linear_ps_method_nr=5, 00220 wfi_use_prev_wf_method_nr=6, 00221 wfi_ps_method_nr=7, 00222 wfi_frozen_method_nr=8, 00223 wfi_aspc_nr=9 00224 00225 INTEGER, PARAMETER, PUBLIC :: do_method_undef=0, 00226 do_method_gapw=1, 00227 do_method_gapw_xc=2, 00228 do_method_gpw=3, 00229 do_method_lripaw=4, 00230 do_method_mndo=7, 00231 do_method_am1=8, 00232 do_method_pm3=9, 00233 do_method_pm6=10, 00234 do_method_mndod=11, 00235 do_method_pdg=12, 00236 do_method_rm1=13, 00237 do_method_dftb=14, 00238 do_method_pchg=15, 00239 do_method_pnnl=16, 00240 do_method_ofgpw=17, 00241 do_method_scptb=18 00242 00243 INTEGER, PARAMETER, PUBLIC :: do_ppl_analytic=0, 00244 do_ppl_grid=1 00245 00246 INTEGER, PARAMETER, PUBLIC :: do_se_IS_kdso=0, 00247 do_se_IS_kdso_d=1, 00248 do_se_IS_slater=2 00249 00250 INTEGER, PARAMETER, PUBLIC :: do_se_lr_none=0, 00251 do_se_lr_ewald=1, 00252 do_se_lr_ewald_r3=2, 00253 do_se_lr_ewald_gks=3 00254 00255 INTEGER, PARAMETER, PUBLIC :: rsgrid_distributed=0, 00256 rsgrid_replicated=1, 00257 rsgrid_automatic=2 00258 00259 INTEGER, PARAMETER, PUBLIC :: do_par_atom=0, 00260 do_par_grid=1 00261 ! Thermostats 00262 INTEGER, PARAMETER, PUBLIC :: do_thermo_no_communication=0, 00263 do_thermo_communication=1, 00264 do_thermo_only_master=2 00265 00266 ! pint coordinate transformations 00267 INTEGER, PARAMETER, PUBLIC :: transformation_normal=1, 00268 transformation_stage=2 00269 00270 ! helium pbc unit cell shapes 00271 INTEGER, PARAMETER, PUBLIC :: helium_cell_shape_none=0, 00272 helium_cell_shape_cube=1, 00273 helium_cell_shape_octahedron=2 00274 00275 ! Free Energy methods 00276 INTEGER, PARAMETER, PUBLIC :: do_fe_meta=0, 00277 do_fe_ui=1, 00278 do_fe_ac=2 00279 00280 INTEGER, PARAMETER, PUBLIC :: do_wall_none=0, 00281 do_wall_reflective=1, 00282 do_wall_quadratic=2, 00283 do_wall_quartic=3, 00284 do_wall_gaussian=4 00285 00286 INTEGER, PARAMETER, PUBLIC :: do_wall_p=0, 00287 do_wall_m=1 00288 ! Output formats 00289 INTEGER, PARAMETER, PUBLIC :: dump_atomic=1, 00290 dump_xmol=2, 00291 dump_dcd=3, 00292 dump_pdb=4 00293 00294 INTEGER, PARAMETER, PUBLIC :: fmt_id_xyz=1, 00295 fmt_id_pdb=2 00296 00297 INTEGER, PARAMETER, PUBLIC :: do_qmmm_none=0, 00298 do_qmmm_coulomb=1, 00299 do_qmmm_gauss=2, 00300 do_qmmm_swave=3, 00301 do_qmmm_link_imomm=1, 00302 do_qmmm_link_gho=2, 00303 do_qmmm_link_pseudo=3, 00304 do_center_none=0, 00305 do_center_grid=1, 00306 do_qmmm_wall_none=0, 00307 do_qmmm_wall_reflective=1, 00308 do_qmmm_wall_quadratic=2, 00309 do_qmmm_image_calcmatrix=0, 00310 do_qmmm_image_iter=1 00311 00312 INTEGER, PARAMETER, PUBLIC :: do_fm_mom_conserv_none=0, 00313 do_fm_mom_conserv_equal_f=1, 00314 do_fm_mom_conserv_equal_a=2 00315 00316 INTEGER, PARAMETER, PUBLIC :: do_fm_mom_conserv_core=0, 00317 do_fm_mom_conserv_qm=1, 00318 do_fm_mom_conserv_buffer=2 00319 00320 INTEGER, PARAMETER, PUBLIC :: do_region_global=0, 00321 do_region_molecule=1, 00322 do_region_massive=2, 00323 do_region_none=3, 00324 do_region_defined=4, 00325 do_bondparm_covalent=0, 00326 do_bondparm_vdw=1, 00327 do_skip_11=0, 00328 do_skip_12=1, 00329 do_skip_13=2, 00330 do_skip_14=3, 00331 do_conn_psf=1, 00332 do_conn_psf_u=2, 00333 do_conn_generate=3, 00334 do_conn_off=4, 00335 do_conn_mol_set=5, 00336 do_conn_g87=6, 00337 do_conn_g96=7, 00338 do_conn_amb7=8, 00339 do_conn_user=9, 00340 do_coord_off=0, 00341 do_coord_pdb=1, 00342 do_coord_xyz=2, 00343 do_coord_g96=3, 00344 do_coord_crd=4, 00345 do_coord_cif=5, 00346 do_coord_xtl=6, 00347 do_coord_cp2k=7 00348 00349 INTEGER, PARAMETER, PUBLIC :: do_ff_undef=0, 00350 do_ff_quartic=1, 00351 do_ff_g96=2, 00352 do_ff_charmm=3, 00353 do_ff_harmonic=4, 00354 do_ff_g87=5, 00355 do_ff_morse=6, 00356 do_ff_cubic=7, 00357 do_ff_mixed_bend_stretch=8, 00358 do_ff_amber=9, 00359 do_ff_mm2=10, 00360 do_ff_mm3=11, 00361 do_ff_mm4=12, 00362 do_ff_fues=13 00363 00364 INTEGER, PARAMETER, PUBLIC :: do_stress_none=0, 00365 do_stress_analytical=1, 00366 do_stress_numerical=2, 00367 do_stress_diagonal_anal=3, 00368 do_stress_diagonal_numer=4 00369 00370 INTEGER, PARAMETER, PUBLIC :: do_mc_traditional=0, 00371 do_mc_gemc_nvt=1, 00372 do_mc_gemc_npt=2, 00373 do_mc_virial=3 00374 00375 INTEGER, PARAMETER, PUBLIC :: do_multipole_none=-1, 00376 do_multipole_charge=0, 00377 do_multipole_dipole=1, 00378 do_multipole_quadrupole=2 00379 00380 INTEGER, PARAMETER, PUBLIC :: do_loc_none=0, 00381 do_loc_jacobi=1, 00382 do_loc_crazy=2, 00383 do_loc_direct=3, 00384 do_loc_l1_norm_sd=4 00385 00386 INTEGER, PARAMETER, PUBLIC :: do_loc_min=0, 00387 do_loc_max=1, 00388 op_loc_berry=0, 00389 op_loc_boys=1, 00390 op_loc_pipek=2, 00391 op_loc_l1_norm=3, 00392 state_loc_all=0, 00393 state_loc_range=1, 00394 state_loc_list=2, 00395 energy_loc_range=3, 00396 state_loc_none=4 00397 00398 INTEGER, PARAMETER, PUBLIC :: do_loc_homo=0, 00399 do_loc_lumo=1, 00400 do_loc_both=2 00401 00402 INTEGER, PARAMETER, PUBLIC :: orb_s=0, 00403 orb_px=1, 00404 orb_py=2, 00405 orb_pz=3, 00406 orb_dxy=4, 00407 orb_dyz=5, 00408 orb_dzx=6, 00409 orb_dx2=7, 00410 orb_dy2=8, 00411 orb_dz2=9 00412 00413 INTEGER, PARAMETER, PUBLIC :: use_mom_ref_com=0, 00414 use_mom_ref_coac=1, 00415 use_mom_ref_user=2, 00416 use_mom_ref_zero=3 00417 00418 INTEGER, PARAMETER, PUBLIC :: current_gauge_r=1, 00419 current_gauge_r_and_step_func=2, 00420 current_gauge_atom=3, 00421 current_orb_center_wannier=1, 00422 current_orb_center_common=2, 00423 current_orb_center_atom=3, 00424 current_orb_center_box=4 00425 00426 INTEGER, PARAMETER, PUBLIC :: ot_mini_sd=1,ot_mini_cg=2,ot_mini_diis=3,ot_mini_broyden=4 00427 INTEGER, PARAMETER, PUBLIC :: ot_algo_taylor_or_diag=1,ot_algo_irac=2 00428 INTEGER, PARAMETER, PUBLIC :: ot_chol_irac=1,ot_poly_irac=2,ot_lwdn_irac=3 00429 INTEGER, PARAMETER, PUBLIC :: ls_none=1,ls_2pnt=2,ls_3pnt=3,ls_gold=4,ls_fit=5 00430 INTEGER, PARAMETER, PUBLIC :: ot_precond_none=0, 00431 ot_precond_full_single=1, 00432 ot_precond_full_kinetic=2, 00433 ot_precond_s_inverse=3, 00434 ot_precond_sparse_diag=4, 00435 ot_precond_full_all=5, 00436 ot_precond_full_single_inverse=6, 00437 ot_precond_sparse_kinetic=7, 00438 ot_precond_sparse_kinetic_sainv=8, 00439 ot_precond_sparse_inverse=9 00440 INTEGER, PARAMETER, PUBLIC :: ot_precond_solver_default=1, 00441 ot_precond_solver_inv_chol=2, 00442 ot_precond_solver_direct=3, 00443 ot_precond_solver_sainv=4 00444 00445 INTEGER, PARAMETER, PUBLIC :: diag_standard=1, 00446 diag_ot=2, diag_block_krylov=3, 00447 diag_block_davidson=4 00448 00449 INTEGER, PUBLIC, PARAMETER :: default_lbfgs_method_id=1, 00450 default_bfgs_method_id=2, 00451 default_cg_method_id=3 00452 00453 INTEGER, PUBLIC, PARAMETER :: default_minimization_method_id=1, 00454 default_ts_method_id=2, 00455 default_cell_method_id=3, 00456 default_shellcore_method_id=4 00457 00458 INTEGER, PUBLIC, PARAMETER :: none_ts_method_id=0, 00459 default_dimer_method_id=1 00460 00461 INTEGER, PUBLIC, PARAMETER :: do_first_rotation_step=0, 00462 do_second_rotation_step=1, 00463 do_third_rotation_step=2 00464 00465 INTEGER, PUBLIC, PARAMETER :: default_cell_geo_opt_id=0, 00466 default_cell_md_id=1, 00467 default_cell_direct_id=2 00468 00469 INTEGER, PARAMETER, PUBLIC :: add_last_no=0, 00470 add_last_numeric=1, 00471 add_last_symbolic=2 00472 INTEGER, PARAMETER, PUBLIC :: silent_print_level=0, 00473 low_print_level=1, 00474 medium_print_level=2, 00475 high_print_level=3, 00476 debug_print_level=4 00477 00478 INTEGER, PARAMETER, PUBLIC :: xc_rho_no_smooth=0, 00479 xc_rho_spline2_smooth=1, 00480 xc_rho_spline3_smooth=2, 00481 xc_rho_nn10=3, 00482 xc_rho_nn50=4 00483 INTEGER, PARAMETER, PUBLIC :: xc_deriv_pw=0, 00484 xc_deriv_spline2=1, 00485 xc_deriv_spline3=2, 00486 xc_deriv_spline2_smooth=3, 00487 xc_deriv_spline3_smooth=4, 00488 xc_deriv_nn10_smooth=5, 00489 xc_deriv_nn50_smooth=6, 00490 xc_deriv_collocate=7 00491 INTEGER, PARAMETER, PUBLIC :: xc_old_f_routine=0, 00492 xc_new_f_routine=1, 00493 xc_test_lsd_f_routine=3, 00494 xc_debug_new_routine=4 00495 INTEGER, PARAMETER, PUBLIC :: xc_funct_no_shortcut=0, 00496 xc_funct_blyp=1, 00497 xc_funct_pade=2, 00498 xc_funct_pbe=3, 00499 xc_funct_tpss=4, 00500 xc_funct_hcth120=5, 00501 xc_funct_olyp=6, 00502 xc_funct_bp=7, 00503 xc_none=8, 00504 xc_funct_xwpbe=9, 00505 xc_funct_b3lyp=10, 00506 xc_funct_pbe0=11 00507 INTEGER, PARAMETER, PUBLIC :: sic_none=0, 00508 sic_mauri_us=1, 00509 sic_mauri_spz=2, 00510 sic_ad=3, 00511 sic_eo=4 00512 INTEGER, PARAMETER, PUBLIC :: sic_list_all=1, 00513 sic_list_unpaired=2 00514 INTEGER, PARAMETER, PUBLIC :: tddfpt_singlet=0, 00515 tddfpt_triplet=1 00516 INTEGER, PARAMETER, PUBLIC :: tddfpt_lanczos=0, 00517 tddfpt_davidson=1 00518 INTEGER, PARAMETER, PUBLIC :: oe_none=0, 00519 oe_lb=1, 00520 oe_gllb=2, 00521 oe_saop=3, 00522 oe_sic=4 00523 INTEGER, PARAMETER, PUBLIC :: no_excitations=0, 00524 tddfpt_excitations=1 00525 INTEGER, PARAMETER, PUBLIC :: xc_vdw_fun_none=100, 00526 xc_vdw_fun_pairpot=101, 00527 xc_vdw_fun_nonloc=102 00528 INTEGER, PARAMETER, PUBLIC :: vdw_pairpot_dftd2=1, 00529 vdw_pairpot_dftd3=2 00530 INTEGER, PARAMETER, PUBLIC :: vdw_nl_DRSLL=1, 00531 vdw_nl_LMKLL=2, 00532 vdw_nl_RVV10=3 00533 00534 ! Input constants for relativistic calculations 00535 INTEGER, PARAMETER, PUBLIC :: rel_none=0, 00536 rel_dkh=1 00537 INTEGER, PARAMETER, PUBLIC :: rel_trans_full=0, 00538 rel_trans_molecule=1, 00539 rel_trans_atom=2 00540 INTEGER, PARAMETER, PUBLIC :: rel_pot_full=0, 00541 rel_pot_erfc=1 00542 00543 INTEGER, PARAMETER, PUBLIC :: do_add=1, 00544 do_remove=2 00545 00546 INTEGER, PARAMETER, PUBLIC :: no_precond=0, 00547 precond_spl3_aint=1, 00548 precond_spl3_1=2, 00549 precond_spl3_aint2=3, 00550 precond_spl3_2=4, 00551 precond_spl3_3=5 00552 00553 INTEGER, PARAMETER, PUBLIC :: PERIODIC3D = 1000, 00554 ANALYTIC2D = 1001, 00555 ANALYTIC1D = 1002, 00556 ANALYTIC0D = 1003, 00557 MT2D = 1101, 00558 MT1D = 1102, 00559 MT0D = 1103, 00560 HOCKNEY2D = 1201, 00561 HOCKNEY1D = 1202, 00562 HOCKNEY0D = 1203, 00563 MULTIPOLE2D = 1301, 00564 MULTIPOLE1D = 1302, 00565 MULTIPOLE0D = 1303, 00566 WAVELET3D = 1400, 00567 WAVELET2D = 1401, 00568 WAVELET1D = 1402, 00569 WAVELET0D = 1403 00570 00571 INTEGER, PARAMETER, PUBLIC :: use_none=0, 00572 use_periodic = 1, 00573 use_analytic = 2, 00574 use_mt=3, 00575 use_hockney=5, 00576 use_multipole=4, 00577 use_wavelet=6 00578 00579 INTEGER, PARAMETER, PUBLIC :: use_rs_grid=0, 00580 use_gs_grid = 1 00581 00582 INTEGER, PARAMETER, PUBLIC :: xgga_b88=101, 00583 xgga_b88x=102, 00584 xgga_pw86=103, 00585 xgga_pw91=104, 00586 xgga_pbex=105, 00587 xgga_revpbe=106, 00588 xgga_optx=107, 00589 xgga_hcth=108, 00590 xgga_tpss=109, 00591 xalpha=110, 00592 xgga_pbe=111, 00593 xgga_opt=112, 00594 xgga_ev93=113 00595 00596 INTEGER, PARAMETER, PUBLIC :: cgga_lyp=201, 00597 c_pade=202, 00598 cgga_hcth93=203, 00599 cgga_hcth120=204, 00600 cgga_hcth147=205, 00601 cgga_hcth407=206, 00602 cgga_cs1=207, 00603 cgga_pw86=208, 00604 c_pw92=209, 00605 c_pw92dmc=210, 00606 c_pw92vmc=211, 00607 c_pz=212, 00608 c_pzdmc=213, 00609 c_pzvmc=214, 00610 c_vwn=215, 00611 cgga_pbe=216 00612 00613 INTEGER, PARAMETER, PUBLIC :: ke_ol1=301, 00614 ke_ol2=302, 00615 ke_llp=303, 00616 ke_pw86=304, 00617 ke_pw91=305, 00618 ke_lc=306, 00619 ke_t92=307, 00620 ke_pbe=308, 00621 ke_revpbe=309, 00622 ke_tf=310, 00623 ke_tfw=311 00624 00625 INTEGER, PARAMETER, PUBLIC :: pw_orig=209, 00626 pw_dmc=210, 00627 pw_vmc=211 00628 00629 INTEGER, PARAMETER, PUBLIC :: pz_orig=212, 00630 pz_dmc=213, 00631 pz_vmc=214 00632 00633 INTEGER, PARAMETER, PUBLIC :: xc_b97_orig=401, 00634 xc_b97_grimme=402 00635 00636 INTEGER, PARAMETER, PUBLIC :: use_perd_x=0, 00637 use_perd_y=1, 00638 use_perd_z=2, 00639 use_perd_xy=3, 00640 use_perd_xz=4, 00641 use_perd_yz=5, 00642 use_perd_xyz=6, 00643 use_perd_none=7 00644 00645 INTEGER, PARAMETER, PUBLIC :: do_clv_geo_center=0, 00646 do_clv_fix_point =1, 00647 do_clv_xyz =0, 00648 do_clv_x =1, 00649 do_clv_y =2, 00650 do_clv_z =3, 00651 do_clv_xy =4, 00652 do_clv_xz =5, 00653 do_clv_yz =6 00654 00655 INTEGER, PARAMETER, PUBLIC :: xc_pot_energy_none=0, 00656 xc_pot_energy_xc_functional=1, 00657 xc_pot_energy_sum_eigenvalues=2 00658 00659 INTEGER, PARAMETER, PUBLIC :: xc_pot_none = 1000, 00660 xc_pot_saop = 1001 00661 00662 ! X-Ray spectra Calculation 00663 INTEGER, PARAMETER, PUBLIC :: xas_none=0, 00664 xas_tp_hh=1, 00665 xas_tp_fh=2, 00666 xes_tp_val=3, 00667 xas_tp_xhh=4, 00668 xas_tp_xfh=5, 00669 xas_dscf=6 00670 INTEGER, PARAMETER, PUBLIC :: xas_1s_type=1, 00671 xas_2s_type=2, 00672 xas_2p_type=3, 00673 xas_3s_type=4, 00674 xas_3p_type=5, 00675 xas_3d_type=6, 00676 xas_4s_type=7, 00677 xas_4p_type=8, 00678 xas_4d_type=9, 00679 xas_4f_type=10 00680 INTEGER, PARAMETER, PUBLIC :: xas_dip_len=1, 00681 xas_dip_vel=2, 00682 xas_dip_len2=3 00683 INTEGER, PARAMETER, PUBLIC :: xas_scf_default=0, 00684 xas_scf_general=1 00685 00686 ! Linear Response for properties 00687 INTEGER, PARAMETER, PUBLIC :: lr_none=0, 00688 lr_chemshift=1, 00689 lr_gtensor=2, 00690 lr_current=3 00691 00692 INTEGER, PARAMETER, PUBLIC :: xc_pbe_orig=11, 00693 xc_pbe_rev=12, 00694 xc_pbe_sol=13 00695 00696 ! EIP models 00697 INTEGER, PARAMETER, PUBLIC :: use_bazant_eip=1, 00698 use_lenosky_eip=2 00699 00700 ! ddapc restraint forms 00701 INTEGER, PARAMETER, PUBLIC :: do_ddapc_restraint=773, 00702 do_ddapc_constraint=774 00703 00704 ! outer scf types 00705 INTEGER, PARAMETER, PUBLIC :: outer_scf_ddapc_constraint=123, 00706 outer_scf_s2_constraint=124, 00707 outer_scf_becke_constraint=125, 00708 outer_scf_scp=126, 00709 outer_scf_none=127 00710 00711 ! outer scf optimizers 00712 INTEGER, PARAMETER, PUBLIC :: outer_scf_optimizer_sd=1001, 00713 outer_scf_optimizer_diis=1002, 00714 outer_scf_optimizer_none=1003, 00715 outer_scf_optimizer_bisect=1004 00716 00717 ! s2 restraint forms 00718 INTEGER, PARAMETER, PUBLIC :: do_s2_restraint=872, 00719 do_s2_constraint=873 00720 00721 ! ROKS schemes 00722 INTEGER, PARAMETER, PUBLIC :: general_roks = 1, 00723 high_spin_roks = 2 00724 00725 !VWN xc functional flavours 00726 INTEGER, PARAMETER, PUBLIC :: do_vwn5=1, 00727 do_vwn3=2 00728 00729 ! mixing of force envs 00730 INTEGER, PARAMETER, PUBLIC :: mix_linear_combination=701, 00731 mix_minimum=702, 00732 mix_coupled=703, 00733 mix_restrained=704, 00734 mix_generic=705, 00735 mix_mymix=706 00736 00737 ! cost models for distribution 2d 00738 INTEGER, PARAMETER, PUBLIC :: model_block_count=453, 00739 model_block_surface=454, 00740 model_block_lmax=455 00741 ! optimization targets for distribution 2d 00742 INTEGER, PARAMETER, PUBLIC :: opt_target_minimum=456, 00743 opt_target_median=457 00744 00745 ! clustering methods 00746 INTEGER, PARAMETER, PUBLIC :: clustering_none=0, 00747 clustering_box=1, 00748 clustering_h_on_heavier=2, 00749 clustering_small_on_larger=3 00750 00751 ! HFX potential type 00752 INTEGER, PARAMETER, PUBLIC :: do_hfx_potential_coulomb=1, 00753 do_hfx_potential_short=2, 00754 do_hfx_potential_long=3, 00755 do_hfx_potential_mix_cl=4, 00756 do_hfx_potential_gaussian=5, 00757 do_hfx_potential_mix_lg=6, 00758 do_hfx_potential_id=7, 00759 do_hfx_potential_truncated=8, 00760 do_hfx_potential_mix_cl_trunc=9, 00761 do_mp2_potential_TShPSC=1009 00762 00763 ! HFX periodic number of shells 00764 INTEGER, PARAMETER, PUBLIC :: do_hfx_auto_shells = -1 00765 00766 ! adiabatic hybrid type 00767 INTEGER, PARAMETER, PUBLIC :: do_adiabatic_hybrid_mcy3=1 00768 00769 ! adiabatic model type 00770 INTEGER, PARAMETER, PUBLIC :: do_adiabatic_model_pade=1 00771 00772 ! HFX evaluation type 00773 INTEGER, PARAMETER, PUBLIC :: hfx_do_eval_energy=1, 00774 hfx_do_eval_forces=2 00775 00776 ! mode selctive vibrational analysis 00777 INTEGER, PARAMETER, PUBLIC :: ms_guess_bfgs=1, 00778 ms_guess_atomic=2, 00779 ms_guess_restart=3, 00780 ms_guess_restart_vec=4, 00781 ms_guess_molden=5 00782 00783 ! BASIS SET PARAMETER 00784 ! This parameter identifies basis sets 00785 INTEGER, PARAMETER, PUBLIC :: use_orb_basis_set=1, 00786 use_aux_fit_basis_set=2, 00787 use_aux_basis_set=3, 00788 use_scp_basis_set=4, 00789 use_ri_aux_basis_set=5, 00790 use_lri_basis_set=6 00791 ! ADMM PARAMETER 00792 ! This parameter the method to use in order to get an auxiliary density matrix 00793 INTEGER, PARAMETER, PUBLIC :: do_admm_basis_set_projection=1, 00794 do_admm_block_density_matrix=2 00795 00796 ! This parameter defines the method to use for the purification 00797 INTEGER, PARAMETER, PUBLIC :: do_admm_purify_none=1, 00798 do_admm_purify_cauchy=2, 00799 do_admm_purify_cauchy_subspace=3, 00800 do_admm_purify_mo_diag=4, 00801 do_admm_purify_mo_no_diag=5 00802 ! This parameter defines which basis to use for blocking 00803 INTEGER, PARAMETER, PUBLIC :: do_admm_block_aux_basis_off=0, 00804 do_admm_block_aux_basis_on=1 00805 00806 ! This parameter defines whether we purify or not 00807 INTEGER, PARAMETER, PUBLIC :: do_admm_block_purify_off=0, 00808 do_admm_block_purify_full=1, 00809 do_admm_block_purify_blocked=2 00810 00811 00812 ! Define DFT+U method identifier codes 00813 INTEGER, PARAMETER, PUBLIC :: plus_u_lowdin=1, 00814 plus_u_mulliken=2, 00815 plus_u_mulliken_charges=3 00816 00817 ! Distribution in g-space can be 00818 INTEGER, PARAMETER, PUBLIC :: do_pw_grid_blocked_false=0, 00819 do_pw_grid_blocked_true=1, 00820 do_pw_grid_blocked_free=2 00821 00822 ! Define identifier codes for smearing method 00823 00824 INTEGER, PARAMETER, PUBLIC :: smear_energy_window=1, 00825 smear_fermi_dirac=2, 00826 smear_list=3 00827 00828 ! Define identifier codes for mixing method 00829 00830 INTEGER, PARAMETER, PUBLIC :: no_mix =0, 00831 direct_p_mix=1, 00832 kerker_mix =2, 00833 pulay_mix=3, 00834 broy_mix=4, 00835 broy_mix_new=5, 00836 multisec_mix=6 00837 00838 ! FFT library 00839 ! these might need sync with fft_lib.F 00840 INTEGER, PARAMETER, PUBLIC :: do_fft_sg=1, 00841 do_fft_fftw3=3, 00842 do_fft_cu=8 00843 INTEGER, PARAMETER, PUBLIC :: fftw_plan_estimate=1, 00844 fftw_plan_measure=2, 00845 fftw_plan_patient=3, 00846 fftw_plan_exhaustive=4 00847 00848 ! SCP-DFT 00849 INTEGER, PARAMETER, PUBLIC :: copy_coeff=1, 00850 copy_fcoeff=2 00851 !real time propagation 00852 INTEGER, PARAMETER, PUBLIC :: do_taylor=1, 00853 do_diag=2, 00854 do_pade=3, 00855 do_arnoldi=4 00856 00857 INTEGER, PARAMETER, PUBLIC :: extr_mos=1, 00858 extr_s_ks=2 00859 00860 INTEGER, PARAMETER, PUBLIC :: do_etrs=1, 00861 do_cn=2, 00862 do_em=3 00863 00864 INTEGER, PARAMETER, PUBLIC :: use_scf_wfn=1, 00865 use_restart_wfn=2, 00866 use_rt_restart=3 00867 00868 INTEGER, PARAMETER, PUBLIC :: constant_env=1, 00869 gaussian_env=2, 00870 ramp_env=3 00871 00872 ! how to solve polarizable force fields 00873 INTEGER, PARAMETER, PUBLIC :: do_fist_pol_none = 1, 00874 do_fist_pol_sc = 2, 00875 do_fist_pol_cg = 3 00876 00877 ! some dm_ls_scf parameters 00878 INTEGER, PARAMETER, PUBLIC :: ls_s_preconditioner_none=7, 00879 ls_s_preconditioner_atomic=13, 00880 ls_s_preconditioner_molecular=17 00881 00882 INTEGER, PARAMETER, PUBLIC :: ls_cluster_atomic=111, 00883 ls_cluster_molecular=112 00884 00885 INTEGER, PARAMETER, PUBLIC :: ls_s_inversion_hotelling=3, 00886 ls_s_inversion_sign_sqrt=5 00887 00888 INTEGER, PARAMETER, PUBLIC :: ls_scf_ns=17, ls_scf_trs4=18 00889 00890 INTEGER, PARAMETER, PUBLIC :: ls_scf_line_search_3point=3, 00891 ls_scf_line_search_3point_2d=6 00892 00893 ! some MP2 parameters 00894 INTEGER, PARAMETER, PUBLIC :: mp2_method_none=0, 00895 mp2_method_laplace=2, 00896 mp2_method_direct=4, 00897 mp2_method_gpw=6, 00898 ri_mp2_method_gpw=7, 00899 ri_rpa_method_gpw=8, 00900 ri_mp2_laplace=9 00901 ! periodic RESP parameters 00902 INTEGER, PARAMETER, PUBLIC :: do_resp_x_dir=0, 00903 do_resp_y_dir=1, 00904 do_resp_z_dir=2, 00905 do_resp_minus_x_dir=3, 00906 do_resp_minus_y_dir=4, 00907 do_resp_minus_z_dir=5 00908 00909 ! basis optimization parameters 00910 INTEGER, PARAMETER, PUBLIC :: do_opt_all=0, 00911 do_opt_none=1, 00912 do_opt_coeff=2, 00913 do_opt_exps=3 00914 00915 ! callgraph parameters 00916 INTEGER, PARAMETER, PUBLIC :: callgraph_none=0, 00917 callgraph_master=1, 00918 callgraph_all=2 00919 00920 ! Impose cell symmetry 00921 INTEGER, PARAMETER, PUBLIC :: cell_sym_none=0, 00922 cell_sym_triclinic=1, 00923 cell_sym_monoclinic=2, 00924 cell_sym_orthorhombic=3, 00925 cell_sym_tetragonal_ab=4, 00926 cell_sym_tetragonal_ac=5, 00927 cell_sym_tetragonal_bc=6, 00928 cell_sym_rhombohedral=7, 00929 cell_sym_hexagonal=8, 00930 cell_sym_cubic=9 00931 00932 END MODULE input_constants
1.7.3