Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the print section of the dft input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> 07.2024 moved out of input_cp2k_dft [JGH]
13 : !> \author fawzi
14 : ! **************************************************************************************************
15 : MODULE input_cp2k_print_dft
16 : USE basis_set_types, ONLY: basis_sort_default, &
17 : basis_sort_zet
18 : USE bibliography, ONLY: &
19 : Andermatt2016, Andreussi2012, Avezac2005, BaniHashemian2016, Becke1988b, Bengtsson1999, &
20 : Blochl1995, Brehm2018, Brelaz1979, Dewar1977, Dewar1985, Dudarev1997, Dudarev1998, &
21 : Ehrhardt1985, Eriksen2020, Fattebert2002, Golze2017a, Golze2017b, Guidon2010, &
22 : Heinzmann1976, Holmberg2017, Holmberg2018, Iannuzzi2005, Iannuzzi2006, Iannuzzi2007, &
23 : Knizia2013, Kolafa2004, Krack2000, Krack2002, Kuhne2007, Kunert2003, Lippert1997, &
24 : Lippert1999, Lu2004, Merlot2014, Perdew1981, Repasky2002, Rocha2006, Schenter2008, Schiffmann2015, &
25 : Shigeta2001, Stewart1982, Stewart1989, Stewart2007, Thiel1992, VanVoorhis2015, &
26 : VandeVondele2003, VandeVondele2005a, VandeVondele2005b, VandeVondele2006, Weber2008, &
27 : Yin2017
28 : USE cp_output_handling, ONLY: add_last_numeric, &
29 : cp_print_key_section_create, &
30 : debug_print_level, &
31 : high_print_level, &
32 : low_print_level, &
33 : medium_print_level, &
34 : silent_print_level
35 : USE cp_spline_utils, ONLY: pw_interp, &
36 : spline3_nopbc_interp, &
37 : spline3_pbc_interp
38 : USE cp_units, ONLY: cp_unit_to_cp2k
39 : USE input_constants, ONLY: &
40 : atomic_guess, becke_cutoff_element, becke_cutoff_global, bqb_opt_exhaustive, &
41 : bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, broyden_type_1, &
42 : broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
43 : broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, casci_canonical, &
44 : cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
45 : cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
46 : cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
47 : diag_filter_matrix, diag_ot, diag_standard, dmft_model, do_admm_aux_exch_func_bee, &
48 : do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
49 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
50 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
51 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
52 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
53 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
54 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
55 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
56 : do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, &
57 : do_ddapc_constraint, do_ddapc_restraint, do_em, do_etrs, do_full_density, do_gapw_gcs, &
58 : do_gapw_gct, do_gapw_log, do_iaoloc_energy, do_iaoloc_enone, do_iaoloc_l1, do_iaoloc_occ, &
59 : do_iaoloc_pm2, do_iaoloc_pm4, do_lri_inv, do_lri_inv_auto, do_lri_opt_all, &
60 : do_lri_opt_coeff, do_lri_opt_exps, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, &
61 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
62 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
63 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
64 : do_method_rm1, do_method_xtb, do_pade, do_potential_coulomb, do_potential_id, &
65 : do_potential_short, do_potential_truncated, do_ppl_analytic, do_ppl_grid, &
66 : do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, &
67 : do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, do_se_is_slater, do_se_lr_ewald, &
68 : do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, do_spin_density, do_taylor, &
69 : ehrenfest, embed_diff, embed_fa, embed_grid_angstrom, embed_grid_bohr, embed_level_shift, &
70 : embed_none, embed_quasi_newton, embed_resp, embed_steep_desc, eri_method_full_gpw, &
71 : eri_method_gpw_ht, eri_operator_trunc, eri_operator_coulomb, eri_operator_erf, eri_operator_erfc, &
72 : eri_operator_gaussian, eri_operator_yukawa, gapw_1c_large, gapw_1c_medium, gapw_1c_orb, &
73 : gapw_1c_small, gapw_1c_very_large, gaussian, general_roks, gto_cartesian, gto_spherical, &
74 : hf_model, high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, &
75 : jacobian_fd1_central, jacobian_fd2, jacobian_fd2_backward, kg_color_dsatur, &
76 : kg_color_greedy, kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, &
77 : ls_2pnt, ls_3pnt, ls_gold, ls_none, manual_selection, mao_basis_ext, mao_basis_orb, &
78 : mao_basis_prim, mao_projection, mopac_guess, no_excitations, no_guess, no_solver, &
79 : numerical, oe_gllb, oe_lb, oe_none, oe_saop, oe_sic, orb_dx2, orb_dxy, orb_dy2, orb_dyz, &
80 : orb_dz2, orb_dzx, orb_px, orb_py, orb_pz, orb_s, ot_algo_irac, ot_algo_taylor_or_diag, &
81 : ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &
82 : ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
83 : ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
84 : ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
85 : ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
86 : outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
87 : outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
88 : outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
89 : outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
90 : outer_scf_s2_constraint, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
91 : qiskit_solver, radius_covalent, radius_default, radius_single, radius_user, radius_vdw, &
92 : random_guess, real_time_propagation, ref_charge_atomic, ref_charge_mulliken, rel_dkh, &
93 : rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, rel_trans_full, &
94 : rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, restart_guess, rsdft_model, &
95 : sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
96 : sccs_derivative_fft, sccs_fattebert_gygi, shape_function_density, shape_function_gaussian, &
97 : sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, &
98 : slater, smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess, tddfpt_davidson, &
99 : tddfpt_excitations, tddfpt_lanczos, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, &
100 : tddfpt_triplet, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero, &
101 : use_restart_wfn, use_rt_restart, use_scf_wfn, wannier_projection, weight_type_mass, &
102 : weight_type_unit, wfi_aspc_nr, wfi_frozen_method_nr, wfi_linear_p_method_nr, &
103 : wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
104 : wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, &
105 : wfi_use_prev_wf_method_nr, wfn_mix_orig_external, wfn_mix_orig_occ, wfn_mix_orig_virtual, &
106 : xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
107 : xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
108 : xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
109 : xas_tp_xfh, xas_tp_xhh, xes_tp_val, &
110 : no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type, &
111 : e_dens_total_hard_approx, e_dens_total_density, e_dens_soft_density
112 : USE input_cp2k_almo, ONLY: create_almo_scf_section
113 : USE input_cp2k_distribution, ONLY: create_distribution_section
114 : USE input_cp2k_ec, ONLY: create_ec_section
115 : USE input_cp2k_exstate, ONLY: create_exstate_section
116 : USE input_cp2k_external, ONLY: create_ext_den_section, &
117 : create_ext_pot_section, &
118 : create_ext_vxc_section
119 : USE input_cp2k_field, ONLY: create_efield_section, &
120 : create_per_efield_section
121 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section, &
122 : create_kpoints_section
123 : USE input_cp2k_loc, ONLY: create_localize_section, &
124 : print_wanniers
125 : USE input_cp2k_ls, ONLY: create_ls_scf_section
126 : USE input_cp2k_mm, ONLY: create_dipoles_section, &
127 : create_neighbor_lists_section
128 : USE input_cp2k_poisson, ONLY: create_poisson_section
129 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
130 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
131 : USE input_cp2k_tb, ONLY: create_dftb_control_section, &
132 : create_xtb_control_section
133 : USE input_cp2k_transport, ONLY: create_transport_section
134 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
135 : USE input_cp2k_scf, ONLY: create_scf_section, &
136 : create_cdft_control_section
137 : USE input_cp2k_xc, ONLY: create_xc_fun_section, &
138 : create_xc_section
139 : USE input_keyword_types, ONLY: keyword_create, &
140 : keyword_release, &
141 : keyword_type
142 : USE input_section_types, ONLY: section_add_keyword, &
143 : section_add_subsection, &
144 : section_create, &
145 : section_release, &
146 : section_type
147 : USE input_val_types, ONLY: char_t, &
148 : integer_t, &
149 : lchar_t, &
150 : logical_t, &
151 : real_t
152 : USE kinds, ONLY: dp
153 : USE pw_grids, ONLY: do_pw_grid_blocked_false, &
154 : do_pw_grid_blocked_free, &
155 : do_pw_grid_blocked_true
156 : USE pw_spline_utils, ONLY: no_precond, &
157 : precond_spl3_1, &
158 : precond_spl3_2, &
159 : precond_spl3_3, &
160 : precond_spl3_aint, &
161 : precond_spl3_aint2
162 : USE qs_density_mixing_types, ONLY: create_mixing_section
163 : USE qs_fb_input, ONLY: create_filtermatrix_section
164 : USE qs_mom_types, ONLY: create_mom_section
165 : USE string_utilities, ONLY: newline, &
166 : s2a
167 : #include "./base/base_uses.f90"
168 :
169 : IMPLICIT NONE
170 : PRIVATE
171 :
172 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_print_dft'
173 :
174 : PUBLIC :: create_print_dft_section, create_pdos_section
175 :
176 : CONTAINS
177 :
178 : ! **************************************************************************************************
179 : !> \brief Create the print dft section
180 : !> \param section the section to create
181 : !> \author teo
182 : ! **************************************************************************************************
183 8444 : SUBROUTINE create_print_dft_section(section)
184 : TYPE(section_type), POINTER :: section
185 :
186 : TYPE(keyword_type), POINTER :: keyword
187 : TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
188 :
189 8444 : CPASSERT(.NOT. ASSOCIATED(section))
190 : CALL section_create(section, __LOCATION__, name="PRINT", &
191 : description="Section of possible print options in DFT code.", &
192 8444 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
193 :
194 8444 : NULLIFY (print_key, keyword, subsection)
195 :
196 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
197 : description="Controls the printing of the banner of the MM program", &
198 8444 : print_level=silent_print_level, filename="__STD_OUT__")
199 8444 : CALL section_add_subsection(section, print_key)
200 8444 : CALL section_release(print_key)
201 :
202 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
203 : description="Controls the printing of a file with all basis sets used.", &
204 8444 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
205 8444 : CALL section_add_subsection(section, print_key)
206 8444 : CALL section_release(print_key)
207 :
208 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
209 : description="Controls the printing of the kinetic energy", &
210 8444 : print_level=high_print_level, filename="__STD_OUT__")
211 8444 : CALL section_add_subsection(section, print_key)
212 8444 : CALL section_release(print_key)
213 :
214 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
215 : description="Print all derivatives after the DFT calculation", &
216 8444 : print_level=high_print_level, filename="__STD_OUT__")
217 : CALL keyword_create(keyword, __LOCATION__, &
218 : name="ndigits", &
219 : description="Specify the number of digits used to print derivatives", &
220 8444 : default_i_val=6)
221 8444 : CALL section_add_keyword(print_key, keyword)
222 8444 : CALL keyword_release(keyword)
223 :
224 8444 : CALL section_add_subsection(section, print_key)
225 8444 : CALL section_release(print_key)
226 :
227 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
228 : description="Controls the printing of the neighbor lists", &
229 8444 : print_level=debug_print_level, filename="", unit_str="angstrom")
230 : CALL keyword_create(keyword, __LOCATION__, &
231 : name="sab_orb", &
232 : description="Activates the printing of the orbital "// &
233 : "orbital neighbor lists, "// &
234 : "i.e. the overlap neighbor lists", &
235 : default_l_val=.FALSE., &
236 8444 : lone_keyword_l_val=.TRUE.)
237 8444 : CALL section_add_keyword(print_key, keyword)
238 8444 : CALL keyword_release(keyword)
239 :
240 : CALL keyword_create(keyword, __LOCATION__, &
241 : name="sab_aux_fit", &
242 : description="Activates the printing of the orbital "// &
243 : "orbital neighbor lists wavefunction fitting basis, "// &
244 : "i.e. the overlap neighbor lists", &
245 : default_l_val=.FALSE., &
246 8444 : lone_keyword_l_val=.TRUE.)
247 8444 : CALL section_add_keyword(print_key, keyword)
248 8444 : CALL keyword_release(keyword)
249 :
250 : CALL keyword_create(keyword, __LOCATION__, &
251 : name="sab_aux_fit_vs_orb", &
252 : description="Activates the printing of the orbital "// &
253 : "orbital mixed neighbor lists of wavefunction fitting basis, "// &
254 : "and the orbital basis, i.e. the overlap neighbor lists", &
255 : default_l_val=.FALSE., &
256 8444 : lone_keyword_l_val=.TRUE.)
257 8444 : CALL section_add_keyword(print_key, keyword)
258 8444 : CALL keyword_release(keyword)
259 :
260 : CALL keyword_create(keyword, __LOCATION__, &
261 : name="sab_scp", &
262 : description="Activates the printing of the vdW SCP "// &
263 : "neighbor lists ", &
264 : default_l_val=.FALSE., &
265 8444 : lone_keyword_l_val=.TRUE.)
266 8444 : CALL section_add_keyword(print_key, keyword)
267 8444 : CALL keyword_release(keyword)
268 :
269 : CALL keyword_create(keyword, __LOCATION__, &
270 : name="sab_vdw", &
271 : description="Activates the printing of the vdW "// &
272 : "neighbor lists (from DFT, DFTB, SE), "// &
273 : "i.e. the dispersion neighbor lists", &
274 : default_l_val=.FALSE., &
275 8444 : lone_keyword_l_val=.TRUE.)
276 8444 : CALL section_add_keyword(print_key, keyword)
277 8444 : CALL keyword_release(keyword)
278 :
279 : CALL keyword_create(keyword, __LOCATION__, &
280 : name="sab_cn", &
281 : description="Activates the printing of the "// &
282 : "neighbor lists used for coordination numbers in vdW DFT-D3", &
283 : default_l_val=.FALSE., &
284 8444 : lone_keyword_l_val=.TRUE.)
285 8444 : CALL section_add_keyword(print_key, keyword)
286 8444 : CALL keyword_release(keyword)
287 :
288 : CALL keyword_create(keyword, __LOCATION__, &
289 : name="sac_ae", &
290 : description="Activates the printing of the orbital "// &
291 : "nuclear attraction neighbor lists (erfc potential)", &
292 : default_l_val=.FALSE., &
293 8444 : lone_keyword_l_val=.TRUE.)
294 8444 : CALL section_add_keyword(print_key, keyword)
295 8444 : CALL keyword_release(keyword)
296 :
297 : CALL keyword_create(keyword, __LOCATION__, &
298 : name="sac_ppl", &
299 : description="Activates the printing of the orbital "// &
300 : "GTH-PPL neighbor lists (local part of the "// &
301 : "Goedecker-Teter-Hutter pseudo potentials)", &
302 : default_l_val=.FALSE., &
303 8444 : lone_keyword_l_val=.TRUE.)
304 8444 : CALL section_add_keyword(print_key, keyword)
305 8444 : CALL keyword_release(keyword)
306 :
307 : CALL keyword_create(keyword, __LOCATION__, &
308 : name="sap_ppnl", &
309 : description="Activates the printing of the orbital "// &
310 : "GTH-PPNL neighbor lists (non-local part of the "// &
311 : "Goedecker-Teter-Hutter pseudo potentials)", &
312 : default_l_val=.FALSE., &
313 8444 : lone_keyword_l_val=.TRUE.)
314 8444 : CALL section_add_keyword(print_key, keyword)
315 8444 : CALL keyword_release(keyword)
316 :
317 : CALL keyword_create(keyword, __LOCATION__, &
318 : name="sap_oce", &
319 : description="Activates the printing of the orbital "// &
320 : "PAW-projector neighbor lists (only GAPW)", &
321 : default_l_val=.FALSE., &
322 8444 : lone_keyword_l_val=.TRUE.)
323 8444 : CALL section_add_keyword(print_key, keyword)
324 8444 : CALL keyword_release(keyword)
325 :
326 : CALL keyword_create(keyword, __LOCATION__, &
327 : name="sab_se", &
328 : description="Activates the printing of the two-center "// &
329 : "neighbor lists for Coulomb type interactions in NDDO ", &
330 : default_l_val=.FALSE., &
331 8444 : lone_keyword_l_val=.TRUE.)
332 8444 : CALL section_add_keyword(print_key, keyword)
333 8444 : CALL keyword_release(keyword)
334 :
335 : CALL keyword_create(keyword, __LOCATION__, &
336 : name="sab_lrc", &
337 : description="Activates the printing of the long-range SE correction "// &
338 : "neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)", &
339 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
340 8444 : CALL section_add_keyword(print_key, keyword)
341 8444 : CALL keyword_release(keyword)
342 :
343 : CALL keyword_create(keyword, __LOCATION__, &
344 : name="sab_tbe", &
345 : description="Activates the printing of the DFTB Ewald "// &
346 : "neighbor lists ", &
347 : default_l_val=.FALSE., &
348 8444 : lone_keyword_l_val=.TRUE.)
349 8444 : CALL section_add_keyword(print_key, keyword)
350 8444 : CALL keyword_release(keyword)
351 :
352 : CALL keyword_create(keyword, __LOCATION__, &
353 : name="sab_xtbe", &
354 : description="Activates the printing of the xTB sr-Coulomb "// &
355 : "neighbor lists ", &
356 : default_l_val=.FALSE., &
357 8444 : lone_keyword_l_val=.TRUE.)
358 8444 : CALL section_add_keyword(print_key, keyword)
359 8444 : CALL keyword_release(keyword)
360 :
361 : CALL keyword_create(keyword, __LOCATION__, &
362 : name="sab_core", &
363 : description="Activates the printing of core interaction "// &
364 : "neighbor lists ", &
365 : default_l_val=.FALSE., &
366 8444 : lone_keyword_l_val=.TRUE.)
367 8444 : CALL section_add_keyword(print_key, keyword)
368 8444 : CALL keyword_release(keyword)
369 :
370 : CALL keyword_create(keyword, __LOCATION__, &
371 : name="sab_xb", &
372 : description="Activates the printing of XB interaction from (xTB) "// &
373 : "neighbor lists ", &
374 : default_l_val=.FALSE., &
375 8444 : lone_keyword_l_val=.TRUE.)
376 8444 : CALL section_add_keyword(print_key, keyword)
377 8444 : CALL keyword_release(keyword)
378 :
379 : CALL keyword_create(keyword, __LOCATION__, &
380 : name="sab_xtb_nonbond", &
381 : description="Activates the printing of nonbonded interaction from (xTB) "// &
382 : "neighbor lists ", &
383 : default_l_val=.FALSE., &
384 8444 : lone_keyword_l_val=.TRUE.)
385 8444 : CALL section_add_keyword(print_key, keyword)
386 8444 : CALL keyword_release(keyword)
387 :
388 : CALL keyword_create(keyword, __LOCATION__, &
389 : name="soo_list", &
390 : description="Activates the printing of RI orbital-orbital "// &
391 : "neighbor lists ", &
392 : default_l_val=.FALSE., &
393 8444 : lone_keyword_l_val=.TRUE.)
394 8444 : CALL section_add_keyword(print_key, keyword)
395 8444 : CALL keyword_release(keyword)
396 :
397 : CALL keyword_create(keyword, __LOCATION__, &
398 : name="sip_list", &
399 : description="Activates the printing of RI basis-projector interaction "// &
400 : "neighbor lists ", &
401 : default_l_val=.FALSE., &
402 8444 : lone_keyword_l_val=.TRUE.)
403 8444 : CALL section_add_keyword(print_key, keyword)
404 8444 : CALL keyword_release(keyword)
405 :
406 8444 : CALL section_add_subsection(section, print_key)
407 8444 : CALL section_release(print_key)
408 :
409 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
410 : description="Activates the printing of the subcells used for the "// &
411 : "generation of neighbor lists.", unit_str="angstrom", &
412 8444 : print_level=high_print_level, filename="__STD_OUT__")
413 8444 : CALL section_add_subsection(section, print_key)
414 8444 : CALL section_release(print_key)
415 :
416 : CALL cp_print_key_section_create(print_key, __LOCATION__, "AO_MATRICES", &
417 : description="Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).", &
418 8444 : print_level=debug_print_level, filename="__STD_OUT__")
419 : CALL keyword_create(keyword, __LOCATION__, name="OMIT_HEADERS", &
420 : description="Print only the matrix data, not the row and column headers", &
421 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
422 8444 : CALL section_add_keyword(print_key, keyword)
423 8444 : CALL keyword_release(keyword)
424 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
425 : description="Specify the number of digits used to print the AO matrices", &
426 8444 : default_i_val=6)
427 8444 : CALL section_add_keyword(print_key, keyword)
428 8444 : CALL keyword_release(keyword)
429 : CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
430 : description="If the printkey is activated controls the printing of the hamiltonian matrix", &
431 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
432 8444 : CALL section_add_keyword(print_key, keyword)
433 8444 : CALL keyword_release(keyword)
434 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
435 : description="If the printkey is activated controls the printing of the density (P) matrix", &
436 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
437 8444 : CALL section_add_keyword(print_key, keyword)
438 8444 : CALL keyword_release(keyword)
439 :
440 : CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
441 : description="If the printkey is activated controls the printing of the kinetic energy matrix", &
442 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
443 8444 : CALL section_add_keyword(print_key, keyword)
444 8444 : CALL keyword_release(keyword)
445 : CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
446 : description="If the printkey is activated controls the printing of the kohn-sham matrix", &
447 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
448 8444 : CALL section_add_keyword(print_key, keyword)
449 8444 : CALL keyword_release(keyword)
450 : CALL keyword_create( &
451 : keyword, __LOCATION__, name="MATRIX_VXC", &
452 : description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
453 : "Only the GGA part for GPW is printed", &
454 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
455 8444 : CALL section_add_keyword(print_key, keyword)
456 8444 : CALL keyword_release(keyword)
457 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
458 : description="If the printkey is activated controls the printing of the orthogonalization matrix", &
459 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
460 8444 : CALL section_add_keyword(print_key, keyword)
461 8444 : CALL keyword_release(keyword)
462 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
463 : description="If the printkey is activated controls the printing of the overlap matrix", &
464 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
465 8444 : CALL section_add_keyword(print_key, keyword)
466 8444 : CALL keyword_release(keyword)
467 : CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
468 : description="Controls the printing of the [H,r] commutator matrix", &
469 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
470 8444 : CALL section_add_keyword(print_key, keyword)
471 8444 : CALL keyword_release(keyword)
472 :
473 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
474 : description="If the printkey is activated controls the printing of the Fermi contact matrix", &
475 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
476 8444 : CALL section_add_keyword(print_key, keyword)
477 8444 : CALL keyword_release(keyword)
478 : CALL keyword_create( &
479 : keyword, __LOCATION__, name="PSO", &
480 : description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
481 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
482 8444 : CALL section_add_keyword(print_key, keyword)
483 8444 : CALL keyword_release(keyword)
484 : CALL keyword_create( &
485 : keyword, __LOCATION__, name="EFG", &
486 : description="If the printkey is activated controls the printing of the electric field gradient matrices", &
487 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
488 8444 : CALL section_add_keyword(print_key, keyword)
489 8444 : CALL keyword_release(keyword)
490 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
491 : description="If the printkey is activated controls the printing of the potential energy matrix", &
492 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
493 8444 : CALL section_add_keyword(print_key, keyword)
494 8444 : CALL keyword_release(keyword)
495 : CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
496 : description="If the printkey is activated controls the printing of the OCE HARD matrix", &
497 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
498 8444 : CALL section_add_keyword(print_key, keyword)
499 8444 : CALL keyword_release(keyword)
500 : CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
501 : description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
502 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
503 8444 : CALL section_add_keyword(print_key, keyword)
504 8444 : CALL keyword_release(keyword)
505 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
506 : description="If the printkey is activated controls the printing of the w matrix", &
507 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
508 8444 : CALL section_add_keyword(print_key, keyword)
509 8444 : CALL keyword_release(keyword)
510 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
511 : description="If the printkey is activated controls the printing of the w matrix", &
512 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
513 8444 : CALL section_add_keyword(print_key, keyword)
514 8444 : CALL keyword_release(keyword)
515 : CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
516 : description="If the printkey is activated controls the printing "// &
517 : "of derivatives (for the matrixes that support this)", &
518 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
519 8444 : CALL section_add_keyword(print_key, keyword)
520 8444 : CALL keyword_release(keyword)
521 8444 : CALL section_add_subsection(section, print_key)
522 8444 : CALL section_release(print_key)
523 :
524 : CALL cp_print_key_section_create( &
525 : print_key, __LOCATION__, "MO", &
526 : description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
527 : "is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
528 : "of the MOs or to print the MO information for unoccupied MOs. With diagonalization, additional MOs "// &
529 : "have to be made available for printout using the ADDED_MOS keyword in the SCF section. With OT, "// &
530 : "it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
531 : "the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
532 8444 : print_level=high_print_level, filename="__STD_OUT__")
533 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
534 : description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
535 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
536 8444 : CALL section_add_keyword(print_key, keyword)
537 8444 : CALL keyword_release(keyword)
538 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
539 : variants=s2a("EIGENVALUES", "EIGVALS"), &
540 : description="Print the MO energies (eigenvalues).", &
541 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
542 8444 : CALL section_add_keyword(print_key, keyword)
543 8444 : CALL keyword_release(keyword)
544 : CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
545 : variants=s2a("EIGENVECTORS", "EIGVECS"), &
546 : description="Print the MO coefficients (eigenvectors).", &
547 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
548 8444 : CALL section_add_keyword(print_key, keyword)
549 8444 : CALL keyword_release(keyword)
550 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
551 : variants=s2a("OCCNUMS"), &
552 : description="Print the MO occupation numbers.", &
553 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
554 8444 : CALL section_add_keyword(print_key, keyword)
555 8444 : CALL keyword_release(keyword)
556 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
557 : variants=s2a("OCCNUMSTATS"), &
558 : description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
559 : " First logical toggles stats printing, first real is the occupied threshold.", &
560 : type_of_var=char_t, n_var=-1, &
561 : default_c_vals=[".FALSE.", "1.0E-6 "], &
562 : lone_keyword_c_vals=[".TRUE."], &
563 33776 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
564 8444 : CALL section_add_keyword(print_key, keyword)
565 8444 : CALL keyword_release(keyword)
566 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
567 : description="Specify the number of digits used to print the MO information.", &
568 8444 : default_i_val=6)
569 8444 : CALL section_add_keyword(print_key, keyword)
570 8444 : CALL keyword_release(keyword)
571 : CALL keyword_create(keyword, __LOCATION__, &
572 : name="MO_INDEX_RANGE", &
573 : variants=s2a("MO_RANGE", "RANGE"), &
574 : description="Print only the requested subset of MOs. The indices of the first and "// &
575 : "the last MO have to be specified to define the range.", &
576 : repeats=.FALSE., &
577 : n_var=2, &
578 : type_of_var=integer_t, &
579 : default_i_vals=(/0, 0/), &
580 8444 : usage="MO_INDEX_RANGE 10 15")
581 8444 : CALL section_add_keyword(print_key, keyword)
582 8444 : CALL keyword_release(keyword)
583 8444 : CALL section_add_subsection(section, print_key)
584 8444 : CALL section_release(print_key)
585 :
586 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
587 : description="Write the molecular orbitals in Molden file format, for visualisation.", &
588 8444 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
589 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
590 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
591 : usage="NDIGITS {int}", &
592 8444 : default_i_val=3)
593 8444 : CALL section_add_keyword(print_key, keyword)
594 8444 : CALL keyword_release(keyword)
595 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
596 : description="Representation of Gaussian-type orbitals", &
597 : default_i_val=gto_spherical, &
598 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
599 : enum_desc=s2a( &
600 : "Cartesian Gaussian orbitals. Use with caution", &
601 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
602 8444 : enum_i_vals=(/gto_cartesian, gto_spherical/))
603 8444 : CALL section_add_keyword(print_key, keyword)
604 8444 : CALL keyword_release(keyword)
605 8444 : CALL section_add_subsection(section, print_key)
606 8444 : CALL section_release(print_key)
607 :
608 8444 : CALL create_mo_cubes_section(print_key)
609 8444 : CALL section_add_subsection(section, print_key)
610 8444 : CALL section_release(print_key)
611 :
612 8444 : CALL create_stm_section(print_key)
613 8444 : CALL section_add_subsection(section, print_key)
614 8444 : CALL section_release(print_key)
615 :
616 8444 : CALL create_wfn_mix_section(subsection)
617 8444 : CALL section_add_subsection(section, subsection)
618 8444 : CALL section_release(subsection)
619 :
620 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
621 : description="Controls the printing of some gapw related information (debug).", &
622 8444 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
623 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
624 : description="If the printkey is activated controls if information on"// &
625 : " the projectors is printed.", &
626 8444 : print_level=debug_print_level, filename="__STD_OUT__")
627 8444 : CALL section_add_subsection(subsection, print_key)
628 8444 : CALL section_release(print_key)
629 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
630 : description="If the printkey is activated controls if information on rho0 is printed.", &
631 8444 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
632 8444 : CALL section_add_subsection(subsection, print_key)
633 8444 : CALL section_release(print_key)
634 8444 : CALL section_add_subsection(section, subsection)
635 8444 : CALL section_release(subsection)
636 :
637 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
638 : description="Controls the printing of dft control parameters.", &
639 8444 : print_level=medium_print_level, filename="__STD_OUT__")
640 8444 : CALL section_add_subsection(section, print_key)
641 8444 : CALL section_release(print_key)
642 :
643 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
644 : description="Controls the printing of kpoint information.", &
645 8444 : print_level=medium_print_level, filename="__STD_OUT__")
646 8444 : CALL section_add_subsection(section, print_key)
647 8444 : CALL section_release(print_key)
648 :
649 8444 : NULLIFY (subsection)
650 8444 : CALL create_bandstructure_section(subsection)
651 8444 : CALL section_add_subsection(section, subsection)
652 8444 : CALL section_release(subsection)
653 :
654 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
655 : description="Controls the checking and printing of an estimate "// &
656 : "of the overlap matrix condition number", &
657 8444 : print_level=debug_print_level, filename="__STD_OUT__")
658 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
659 : description="Calculate an estimate of the 1-norm condition number", &
660 8444 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
661 8444 : CALL section_add_keyword(print_key, keyword)
662 8444 : CALL keyword_release(keyword)
663 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
664 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
665 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
666 8444 : CALL section_add_keyword(print_key, keyword)
667 8444 : CALL keyword_release(keyword)
668 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
669 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
670 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
671 8444 : CALL section_add_keyword(print_key, keyword)
672 8444 : CALL keyword_release(keyword)
673 8444 : CALL section_add_subsection(section, print_key)
674 8444 : CALL section_release(print_key)
675 :
676 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_CUBE", &
677 : description="Controls the printing of cube files with "// &
678 : "the electronic density and, for LSD calculations, the spin density.", &
679 8444 : print_level=high_print_level, filename="")
680 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
681 : description="The stride (X,Y,Z) used to write the cube file "// &
682 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
683 : " 1 number valid for all components.", &
684 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
685 8444 : CALL section_add_keyword(print_key, keyword)
686 8444 : CALL keyword_release(keyword)
687 :
688 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
689 : description="Which parts of the density to include. In GAPW the electronic density "// &
690 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
691 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
692 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
693 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
694 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
695 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
696 : "only contain the valence electron density.", &
697 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
698 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
699 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
700 : "Print (hard+soft) density. Only has an effect "// &
701 : "if PAW atoms are present. NOTE: The total "// &
702 : "in real space might exhibit unphysical features "// &
703 : "like spikes due to the finite and thus "// &
704 : "truncated g vector", &
705 : "Print only the soft density"), &
706 : enum_i_vals=(/e_dens_total_hard_approx, &
707 : e_dens_total_density, &
708 : e_dens_soft_density/), &
709 8444 : default_i_val=e_dens_total_hard_approx)
710 8444 : CALL section_add_keyword(print_key, keyword)
711 8444 : CALL keyword_release(keyword)
712 :
713 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
714 : description="append the cube files when they already exist", &
715 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
716 8444 : CALL section_add_keyword(print_key, keyword)
717 8444 : CALL keyword_release(keyword)
718 :
719 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
720 : description="It activates the print out of exponents and coefficients for the"// &
721 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
722 : " The resulting core dansities are needed to compute the form factors."// &
723 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
724 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
725 : " In this case the keyword SOFT_DENSITY is enabled.", &
726 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
727 8444 : CALL section_add_keyword(print_key, keyword)
728 8444 : CALL keyword_release(keyword)
729 :
730 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
731 : description="Number of Gaussian functions used in the expansion of atomic (core) density", &
732 8444 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
733 8444 : CALL section_add_keyword(print_key, keyword)
734 8444 : CALL keyword_release(keyword)
735 :
736 8444 : CALL section_add_subsection(section, print_key)
737 8444 : CALL section_release(print_key)
738 :
739 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
740 : description="Controls printing of cube files with "// &
741 : "the total density (electrons+atomic core). Note that "// &
742 : "the value of the total density is positive where the "// &
743 : "electron density dominates and negative where the core is. "// &
744 : "When GPW is enabled this will simply print the combined density "// &
745 : "of the valence electrons and charge-balanced core. In GAPW the "// &
746 : "electronic density (hard+soft plus a correction term) is printed "// &
747 : "together with the charge-balanced core density to produce a complete "// &
748 : "representation of the total density.", &
749 8444 : print_level=high_print_level, filename="")
750 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
751 : description="The stride (X,Y,Z) used to write the cube file "// &
752 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
753 : " 1 number valid for all components.", &
754 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
755 8444 : CALL section_add_keyword(print_key, keyword)
756 8444 : CALL keyword_release(keyword)
757 :
758 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
759 : description="append the cube files when they already exist", &
760 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
761 8444 : CALL section_add_keyword(print_key, keyword)
762 8444 : CALL keyword_release(keyword)
763 :
764 8444 : CALL section_add_subsection(section, print_key)
765 8444 : CALL section_release(print_key)
766 :
767 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
768 : description="Controls the printing of a cube file with eletrostatic"// &
769 : " potential generated by the total density (electrons+ions). It is"// &
770 : " valid only for QS with GPW formalism."// &
771 : " Note that by convention the potential has opposite sign than the expected physical one.", &
772 8444 : print_level=high_print_level, filename="")
773 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
774 : description="The stride (X,Y,Z) used to write the cube file "// &
775 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
776 : " 1 number valid for all components.", &
777 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
778 8444 : CALL section_add_keyword(print_key, keyword)
779 8444 : CALL keyword_release(keyword)
780 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
781 : description="append the cube files when they already exist", &
782 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
783 8444 : CALL section_add_keyword(print_key, keyword)
784 8444 : CALL keyword_release(keyword)
785 :
786 8444 : CALL section_add_subsection(section, print_key)
787 8444 : CALL section_release(print_key)
788 :
789 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
790 : description="Controls the printing of a cube file with external"// &
791 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
792 8444 : print_level=high_print_level, filename="")
793 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
794 : description="The stride (X,Y,Z) used to write the cube file "// &
795 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
796 : " 1 number valid for all components.", &
797 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
798 8444 : CALL section_add_keyword(print_key, keyword)
799 8444 : CALL keyword_release(keyword)
800 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
801 : description="append the cube files when they already exist", &
802 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
803 8444 : CALL section_add_keyword(print_key, keyword)
804 8444 : CALL keyword_release(keyword)
805 :
806 8444 : CALL section_add_subsection(section, print_key)
807 8444 : CALL section_release(print_key)
808 :
809 : ! Output of BQB volumetric files
810 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
811 : description="Controls the output of the electron density to the losslessly"// &
812 : " compressed BQB file format, see [Brehm2018]"// &
813 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
814 : " Currently does not work with changing cell vector (NpT ensemble).", &
815 : print_level=debug_print_level + 1, filename="", &
816 16888 : citations=(/Brehm2018/))
817 :
818 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
819 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
820 8444 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
821 8444 : CALL section_add_keyword(print_key, keyword)
822 8444 : CALL keyword_release(keyword)
823 :
824 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
825 : description="Stores the step number and simulation time in the comment line of each BQB"// &
826 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
827 8444 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
828 8444 : CALL section_add_keyword(print_key, keyword)
829 8444 : CALL keyword_release(keyword)
830 :
831 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
832 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
833 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
834 8444 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
835 8444 : CALL section_add_keyword(print_key, keyword)
836 8444 : CALL keyword_release(keyword)
837 :
838 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
839 : description="Specify this keyword to overwrite the output BQB file if"// &
840 : " it already exists. By default, the data is appended to an existing file.", &
841 8444 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
842 8444 : CALL section_add_keyword(print_key, keyword)
843 8444 : CALL keyword_release(keyword)
844 :
845 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
846 : description="Controls how many previous steps are taken into account for extrapolation in"// &
847 : " compression. Use a value of 1 to compress the frames independently.", &
848 8444 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
849 8444 : CALL section_add_keyword(print_key, keyword)
850 8444 : CALL keyword_release(keyword)
851 :
852 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
853 : description="Allows to supply previously optimized compression parameters via a"// &
854 : " parameter key (alphanumeric character sequence starting with 'at')."// &
855 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
856 : " assume it is a variable name in the input", &
857 8444 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
858 8444 : CALL section_add_keyword(print_key, keyword)
859 8444 : CALL keyword_release(keyword)
860 :
861 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
862 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
863 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
864 : default_i_val=bqb_opt_quick, &
865 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
866 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
867 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
868 8444 : enum_i_vals=(/bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive/))
869 8444 : CALL section_add_keyword(print_key, keyword)
870 8444 : CALL keyword_release(keyword)
871 :
872 8444 : CALL section_add_subsection(section, print_key)
873 8444 : CALL section_release(print_key)
874 :
875 : ! Voronoi Integration via LibVori
876 8444 : CALL create_print_voronoi_section(print_key)
877 8444 : CALL section_add_subsection(section, print_key)
878 8444 : CALL section_release(print_key)
879 :
880 : ! cube files for data generated by the implicit (generalized) Poisson solver
881 8444 : CALL create_implicit_psolver_section(subsection)
882 8444 : CALL section_add_subsection(section, subsection)
883 8444 : CALL section_release(subsection)
884 :
885 : ! ZMP adding the print section for the v_xc cube
886 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
887 : description="Controls the printing of a cube file with xc"// &
888 : " potential generated by the ZMP method (for the moment). It is"// &
889 : " valid only for QS with GPW formalism .", &
890 8444 : print_level=high_print_level, filename="")
891 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
892 : description="The stride (X,Y,Z) used to write the cube file "// &
893 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
894 : " 1 number valid for all components.", &
895 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
896 8444 : CALL section_add_keyword(print_key, keyword)
897 8444 : CALL keyword_release(keyword)
898 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
899 : description="append the cube files when they already exist", &
900 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
901 8444 : CALL section_add_keyword(print_key, keyword)
902 8444 : CALL keyword_release(keyword)
903 :
904 8444 : CALL section_add_subsection(section, print_key)
905 8444 : CALL section_release(print_key)
906 :
907 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
908 : description="Controls the printing of cube files with electric"// &
909 : " field generated by the total density (electrons+ions). It is"// &
910 : " valid only for QS with GPW formalism.", &
911 8444 : print_level=high_print_level, filename="")
912 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
913 : description="The stride (X,Y,Z) used to write the cube file "// &
914 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
915 : " 1 number valid for all components.", &
916 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
917 8444 : CALL section_add_keyword(print_key, keyword)
918 8444 : CALL keyword_release(keyword)
919 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
920 : description="append the cube files when they already exist", &
921 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
922 8444 : CALL section_add_keyword(print_key, keyword)
923 8444 : CALL keyword_release(keyword)
924 :
925 8444 : CALL section_add_subsection(section, print_key)
926 8444 : CALL section_release(print_key)
927 :
928 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ELF_CUBE", &
929 : description="Controls printing of cube files with"// &
930 : " the electron localization function (ELF). Note that"// &
931 : " the value of ELF is defined between 0 and 1: Pauli kinetic energy density normalized"// &
932 : " by the kinetic energy density of a uniform el. gas of same density.", &
933 8444 : print_level=high_print_level, filename="")
934 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
935 : description="The stride (X,Y,Z) used to write the cube file "// &
936 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
937 : " 1 number valid for all components.", &
938 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
939 8444 : CALL section_add_keyword(print_key, keyword)
940 8444 : CALL keyword_release(keyword)
941 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
942 : description="append the cube files when they already exist", &
943 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
944 8444 : CALL section_add_keyword(print_key, keyword)
945 8444 : CALL keyword_release(keyword)
946 :
947 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
948 : description=" ", &
949 : usage="density_cutoff 0.0001", &
950 : repeats=.FALSE., &
951 : n_var=1, &
952 : type_of_var=real_t, &
953 8444 : default_r_val=1.0e-10_dp)
954 8444 : CALL section_add_keyword(print_key, keyword)
955 8444 : CALL keyword_release(keyword)
956 :
957 8444 : CALL section_add_subsection(section, print_key)
958 8444 : CALL section_release(print_key)
959 :
960 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
961 : description="Controls the printing of cube files with the local"// &
962 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
963 : " Meta and hybrid functionals are not possible.", &
964 8444 : print_level=debug_print_level, filename="")
965 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
966 : description="The stride (X,Y,Z) used to write the cube file "// &
967 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
968 : " 1 number valid for all components.", &
969 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
970 8444 : CALL section_add_keyword(print_key, keyword)
971 8444 : CALL keyword_release(keyword)
972 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
973 : description="append the cube files when they already exist", &
974 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
975 8444 : CALL section_add_keyword(print_key, keyword)
976 8444 : CALL keyword_release(keyword)
977 :
978 8444 : CALL section_add_subsection(section, print_key)
979 8444 : CALL section_release(print_key)
980 :
981 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
982 : description="Controls the printing of cube files with the local"// &
983 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
984 : " Meta and hybrid functionals are not possible.", &
985 8444 : print_level=debug_print_level, filename="")
986 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
987 : description="The stride (X,Y,Z) used to write the cube file "// &
988 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
989 : " 1 number valid for all components.", &
990 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
991 8444 : CALL section_add_keyword(print_key, keyword)
992 8444 : CALL keyword_release(keyword)
993 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
994 : description="append the cube files when they already exist", &
995 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
996 8444 : CALL section_add_keyword(print_key, keyword)
997 8444 : CALL keyword_release(keyword)
998 :
999 8444 : CALL section_add_subsection(section, print_key)
1000 8444 : CALL section_release(print_key)
1001 :
1002 8444 : CALL create_dos_section(print_key)
1003 8444 : CALL section_add_subsection(section, print_key)
1004 8444 : CALL section_release(print_key)
1005 :
1006 8444 : CALL create_pdos_section(print_key)
1007 8444 : CALL section_add_subsection(section, print_key)
1008 8444 : CALL section_release(print_key)
1009 :
1010 8444 : CALL create_wannier_section(print_key)
1011 8444 : CALL section_add_subsection(section, print_key)
1012 8444 : CALL section_release(print_key)
1013 :
1014 : !Printing of Moments
1015 8444 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1016 : CALL keyword_create( &
1017 : keyword, __LOCATION__, &
1018 : name="MAX_MOMENT", &
1019 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1020 : usage="MAX_MOMENT {integer}", &
1021 : repeats=.FALSE., &
1022 : n_var=1, &
1023 : type_of_var=integer_t, &
1024 8444 : default_i_val=1)
1025 8444 : CALL section_add_keyword(print_key, keyword)
1026 8444 : CALL keyword_release(keyword)
1027 : CALL keyword_create(keyword, __LOCATION__, &
1028 : name="MAGNETIC", &
1029 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1030 : usage="MAGNETIC yes", &
1031 : repeats=.FALSE., &
1032 : n_var=1, &
1033 : default_l_val=.FALSE., &
1034 8444 : lone_keyword_l_val=.TRUE.)
1035 8444 : CALL section_add_keyword(print_key, keyword)
1036 8444 : CALL keyword_release(keyword)
1037 : CALL keyword_create(keyword, __LOCATION__, &
1038 : name="VEL_REPRS", &
1039 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1040 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1041 : usage="VEL_REPS yes", &
1042 : repeats=.FALSE., &
1043 : n_var=1, &
1044 : default_l_val=.FALSE., &
1045 8444 : lone_keyword_l_val=.TRUE.)
1046 8444 : CALL section_add_keyword(print_key, keyword)
1047 8444 : CALL keyword_release(keyword)
1048 : CALL keyword_create(keyword, __LOCATION__, &
1049 : name="COM_NL", &
1050 : description="Include non local commutator for velocity representations. "// &
1051 : "Necessary for origin independent results.", &
1052 : usage="COM_NL yes", &
1053 : repeats=.FALSE., &
1054 : n_var=1, &
1055 : default_l_val=.FALSE., &
1056 8444 : lone_keyword_l_val=.TRUE.)
1057 8444 : CALL section_add_keyword(print_key, keyword)
1058 8444 : CALL keyword_release(keyword)
1059 : CALL keyword_create(keyword, __LOCATION__, &
1060 : name="SECOND_REFERENCE_POINT", &
1061 : description="Use second reference point", &
1062 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1063 : repeats=.FALSE., &
1064 : n_var=1, &
1065 : default_l_val=.FALSE., &
1066 8444 : lone_keyword_l_val=.TRUE.)
1067 8444 : CALL section_add_keyword(print_key, keyword)
1068 8444 : CALL keyword_release(keyword)
1069 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1070 : variants=s2a("REF_2"), &
1071 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1072 : usage="REFERENCE_2 COM", &
1073 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1074 : enum_desc=s2a("Use Center of Mass", &
1075 : "Use Center of Atomic Charges", &
1076 : "Use User Defined Point (Keyword:REF_POINT)", &
1077 : "Use Origin of Coordinate System"), &
1078 : enum_i_vals=(/use_mom_ref_com, &
1079 : use_mom_ref_coac, &
1080 : use_mom_ref_user, &
1081 : use_mom_ref_zero/), &
1082 8444 : default_i_val=use_mom_ref_zero)
1083 8444 : CALL section_add_keyword(print_key, keyword)
1084 8444 : CALL keyword_release(keyword)
1085 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1086 : variants=s2a("REF_POINT_2"), &
1087 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1088 : usage="REFERENCE_POINT_2 x y z", &
1089 : repeats=.FALSE., &
1090 : n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), &
1091 : type_of_var=real_t, &
1092 8444 : unit_str='bohr')
1093 8444 : CALL section_add_keyword(print_key, keyword)
1094 8444 : CALL keyword_release(keyword)
1095 8444 : CALL section_add_subsection(section, print_key)
1096 8444 : CALL section_release(print_key)
1097 :
1098 : ! Mulliken population analysis
1099 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1100 : description="Controls the printing of the Mulliken (spin) population analysis", &
1101 : print_level=medium_print_level, filename="__STD_OUT__", &
1102 8444 : common_iter_levels=1)
1103 : CALL keyword_create( &
1104 : keyword, __LOCATION__, &
1105 : name="PRINT_GOP", &
1106 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1107 : "and net charges", &
1108 : usage="PRINT_GOP yes", &
1109 : repeats=.FALSE., &
1110 : n_var=1, &
1111 : default_l_val=.FALSE., &
1112 8444 : lone_keyword_l_val=.TRUE.)
1113 8444 : CALL section_add_keyword(print_key, keyword)
1114 8444 : CALL keyword_release(keyword)
1115 : CALL keyword_create( &
1116 : keyword, __LOCATION__, &
1117 : name="PRINT_ALL", &
1118 : description="Print all information including the full net AO and overlap population matrix", &
1119 : usage="PRINT_ALL yes", &
1120 : repeats=.FALSE., &
1121 : n_var=1, &
1122 : default_l_val=.FALSE., &
1123 8444 : lone_keyword_l_val=.TRUE.)
1124 8444 : CALL section_add_keyword(print_key, keyword)
1125 8444 : CALL keyword_release(keyword)
1126 8444 : CALL section_add_subsection(section, print_key)
1127 8444 : CALL section_release(print_key)
1128 :
1129 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1130 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1131 : description="Controls the printing of the Lowdin (spin) population analysis", &
1132 : print_level=high_print_level, filename="__STD_OUT__", &
1133 8444 : common_iter_levels=1)
1134 : CALL keyword_create( &
1135 : keyword, __LOCATION__, &
1136 : name="PRINT_GOP", &
1137 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1138 : usage="PRINT_GOP yes", &
1139 : repeats=.FALSE., &
1140 : n_var=1, &
1141 : default_l_val=.FALSE., &
1142 8444 : lone_keyword_l_val=.TRUE.)
1143 8444 : CALL section_add_keyword(print_key, keyword)
1144 8444 : CALL keyword_release(keyword)
1145 : CALL keyword_create( &
1146 : keyword, __LOCATION__, &
1147 : name="PRINT_ALL", &
1148 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1149 : usage="PRINT_ALL yes", &
1150 : repeats=.FALSE., &
1151 : n_var=1, &
1152 : default_l_val=.FALSE., &
1153 8444 : lone_keyword_l_val=.TRUE.)
1154 8444 : CALL section_add_keyword(print_key, keyword)
1155 8444 : CALL keyword_release(keyword)
1156 8444 : CALL section_add_subsection(section, print_key)
1157 8444 : CALL section_release(print_key)
1158 :
1159 : ! Hirshfeld population analysis
1160 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1161 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1162 : print_level=medium_print_level, filename="__STD_OUT__", &
1163 8444 : common_iter_levels=1)
1164 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1165 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1166 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1167 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1168 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1169 8444 : CALL section_add_keyword(print_key, keyword)
1170 8444 : CALL keyword_release(keyword)
1171 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1172 : description="Type of shape function used for Hirshfeld partitioning.", &
1173 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1174 : default_i_val=shape_function_gaussian, &
1175 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1176 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1177 : "Atomic density expanded in multiple Gaussians"), &
1178 8444 : enum_i_vals=(/shape_function_gaussian, shape_function_density/))
1179 8444 : CALL section_add_keyword(print_key, keyword)
1180 8444 : CALL keyword_release(keyword)
1181 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1182 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1183 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1184 : default_i_val=ref_charge_atomic, &
1185 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1186 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1187 8444 : enum_i_vals=(/ref_charge_atomic, ref_charge_mulliken/))
1188 8444 : CALL section_add_keyword(print_key, keyword)
1189 8444 : CALL keyword_release(keyword)
1190 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1191 : description="Use user defined radii to generate Gaussians."// &
1192 : " These radii are defined by the keyword ATOMIC_RADII", &
1193 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1194 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1195 8444 : CALL section_add_keyword(print_key, keyword)
1196 8444 : CALL keyword_release(keyword)
1197 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1198 : description="Defines custom radii to setup the spherical Gaussians.", &
1199 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1200 : unit_str="angstrom", &
1201 8444 : type_of_var=real_t, n_var=-1)
1202 8444 : CALL section_add_keyword(print_key, keyword)
1203 8444 : CALL keyword_release(keyword)
1204 8444 : CALL section_add_subsection(section, print_key)
1205 8444 : CALL section_release(print_key)
1206 :
1207 : ! MAO (modified atomic orbital) analysis
1208 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1209 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1210 : print_level=debug_print_level, filename="__STD_OUT__", &
1211 : common_iter_levels=1, &
1212 25332 : citations=(/Heinzmann1976, Ehrhardt1985/))
1213 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1214 : description="Threshold for matrix elements in MAO determination.", &
1215 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1216 8444 : default_r_val=1.e-8_dp, type_of_var=real_t)
1217 8444 : CALL section_add_keyword(print_key, keyword)
1218 8444 : CALL keyword_release(keyword)
1219 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1220 : description="Basis set used to construct MAO's.", &
1221 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1222 : default_i_val=mao_basis_orb, &
1223 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1224 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1225 : "Read external basis (MAO)"), &
1226 8444 : enum_i_vals=(/mao_basis_orb, mao_basis_prim, mao_basis_ext/))
1227 8444 : CALL section_add_keyword(print_key, keyword)
1228 8444 : CALL keyword_release(keyword)
1229 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1230 : description="Print out MAO reference basis.", &
1231 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1232 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1233 8444 : CALL section_add_keyword(print_key, keyword)
1234 8444 : CALL keyword_release(keyword)
1235 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1236 : description="Threshold for gradient in MAO optimization.", &
1237 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1238 8444 : default_r_val=1.e-4_dp, type_of_var=real_t)
1239 8444 : CALL section_add_keyword(print_key, keyword)
1240 8444 : CALL keyword_release(keyword)
1241 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1242 : description="Threshold for electron defect in MAO optimization.", &
1243 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1244 8444 : default_r_val=1.e-3_dp, type_of_var=real_t)
1245 8444 : CALL section_add_keyword(print_key, keyword)
1246 8444 : CALL keyword_release(keyword)
1247 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1248 : description="Maximum allowed iterations for MAO optimization.", &
1249 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1250 8444 : default_i_val=0, type_of_var=integer_t)
1251 8444 : CALL section_add_keyword(print_key, keyword)
1252 8444 : CALL keyword_release(keyword)
1253 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1254 : description="Neglect 3 atom terms in MAO analysis.", &
1255 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1256 8444 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1257 8444 : CALL section_add_keyword(print_key, keyword)
1258 8444 : CALL keyword_release(keyword)
1259 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1260 : description="Threshold for printing of AB shared electron numbers.", &
1261 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1262 8444 : default_r_val=1.e-2_dp, type_of_var=real_t)
1263 8444 : CALL section_add_keyword(print_key, keyword)
1264 8444 : CALL keyword_release(keyword)
1265 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1266 : description="Threshold for printing of ABC shared electron numbers.", &
1267 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1268 8444 : default_r_val=1.e-5_dp, type_of_var=real_t)
1269 8444 : CALL section_add_keyword(print_key, keyword)
1270 8444 : CALL keyword_release(keyword)
1271 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1272 : description="Calculate atomic contributions to the unassigned charge.", &
1273 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1274 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1275 8444 : CALL section_add_keyword(print_key, keyword)
1276 8444 : CALL keyword_release(keyword)
1277 8444 : CALL section_add_subsection(section, print_key)
1278 8444 : CALL section_release(print_key)
1279 :
1280 : !Minimal localized basis analysis
1281 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1282 : description="Controls the printing of the minimal localized basis analysis", &
1283 : print_level=debug_print_level, filename="__STD_OUT__", &
1284 : common_iter_levels=1, &
1285 16888 : citations=(/Lu2004/))
1286 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1287 : description="Threshold for matrix elements in basis determination.", &
1288 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1289 8444 : default_r_val=1.e-8_dp, type_of_var=real_t)
1290 8444 : CALL section_add_keyword(print_key, keyword)
1291 8444 : CALL keyword_release(keyword)
1292 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1293 : description="Orthogonalize the localized minimal basis.", &
1294 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1295 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1296 8444 : CALL section_add_keyword(print_key, keyword)
1297 8444 : CALL keyword_release(keyword)
1298 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1299 : description="Calculate Mayer Bond Orders.", &
1300 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1301 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1302 8444 : CALL section_add_keyword(print_key, keyword)
1303 8444 : CALL keyword_release(keyword)
1304 :
1305 8444 : NULLIFY (sub_print_key)
1306 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1307 : description="Write the minimal basis on Cube files.", &
1308 8444 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1309 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1310 : description="The stride (X,Y,Z) used to write the cube file "// &
1311 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1312 : " 1 number valid for all components.", &
1313 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1314 8444 : CALL section_add_keyword(sub_print_key, keyword)
1315 8444 : CALL keyword_release(keyword)
1316 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1317 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1318 : "This keyword can be repeated several times "// &
1319 : "(useful if you have to specify many indexes).", &
1320 : usage="CUBES_LIST 1 2", &
1321 8444 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1322 8444 : CALL section_add_keyword(sub_print_key, keyword)
1323 8444 : CALL keyword_release(keyword)
1324 8444 : CALL section_add_subsection(print_key, sub_print_key)
1325 8444 : CALL section_release(sub_print_key)
1326 :
1327 8444 : NULLIFY (sub_print_key)
1328 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1329 : description="Write the minimal basis in Molden file format, for visualisation.", &
1330 8444 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1331 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1332 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1333 : usage="NDIGITS {int}", &
1334 8444 : default_i_val=3)
1335 8444 : CALL section_add_keyword(sub_print_key, keyword)
1336 8444 : CALL keyword_release(keyword)
1337 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1338 : description="Representation of Gaussian-type orbitals", &
1339 : default_i_val=gto_spherical, &
1340 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1341 : enum_desc=s2a( &
1342 : "Cartesian Gaussian orbitals. Use with caution", &
1343 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1344 8444 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1345 8444 : CALL section_add_keyword(sub_print_key, keyword)
1346 8444 : CALL keyword_release(keyword)
1347 8444 : CALL section_add_subsection(print_key, sub_print_key)
1348 8444 : CALL section_release(sub_print_key)
1349 :
1350 8444 : CALL section_add_subsection(section, print_key)
1351 8444 : CALL section_release(print_key)
1352 :
1353 : !Energy Decomposition Analysis
1354 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1355 : description="Controls energy decomposition analysis", &
1356 : print_level=debug_print_level, filename="__STD_OUT__", &
1357 : common_iter_levels=1, &
1358 16888 : citations=(/Eriksen2020/))
1359 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1360 : description="Use reference orbitals in canonical form.", &
1361 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1362 8444 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1363 8444 : CALL section_add_keyword(print_key, keyword)
1364 8444 : CALL keyword_release(keyword)
1365 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1366 : description="Don't localize the MOs.", &
1367 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1368 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1369 8444 : CALL section_add_keyword(print_key, keyword)
1370 8444 : CALL keyword_release(keyword)
1371 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1372 : description="Calculate detailed atomic decomposition energies.", &
1373 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1374 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1375 8444 : CALL section_add_keyword(print_key, keyword)
1376 8444 : CALL keyword_release(keyword)
1377 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1378 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1379 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1380 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1381 8444 : default_r_val=0.0_dp, type_of_var=real_t)
1382 8444 : CALL section_add_keyword(print_key, keyword)
1383 8444 : CALL keyword_release(keyword)
1384 :
1385 8444 : CALL section_add_subsection(section, print_key)
1386 8444 : CALL section_release(print_key)
1387 :
1388 : ! IAO (Intrinsic atomic orbital) analysis
1389 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1390 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1391 : print_level=debug_print_level, filename="__STD_OUT__", &
1392 : common_iter_levels=1, &
1393 16888 : citations=(/Knizia2013/))
1394 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1395 : description="Threshold for matrix inversion eigenvalues.", &
1396 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1397 8444 : default_r_val=0.0_dp, type_of_var=real_t)
1398 8444 : CALL section_add_keyword(print_key, keyword)
1399 8444 : CALL keyword_release(keyword)
1400 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1401 : description="Threshold in occupation for vectors included.", &
1402 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1403 8444 : default_r_val=0.0_dp, type_of_var=real_t)
1404 8444 : CALL section_add_keyword(print_key, keyword)
1405 8444 : CALL keyword_release(keyword)
1406 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1407 : description="Calculate atomic charges from IAO.", &
1408 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1409 8444 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1410 8444 : CALL section_add_keyword(print_key, keyword)
1411 8444 : CALL keyword_release(keyword)
1412 : ! IAO_MOLDEN
1413 8444 : NULLIFY (sub_print_key)
1414 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1415 : description="Write the IAO basis in Molden file format, for visualisation.", &
1416 8444 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1417 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1418 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1419 : usage="NDIGITS {int}", &
1420 8444 : default_i_val=3)
1421 8444 : CALL section_add_keyword(sub_print_key, keyword)
1422 8444 : CALL keyword_release(keyword)
1423 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1424 : description="Representation of Gaussian-type orbitals", &
1425 : default_i_val=gto_spherical, &
1426 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1427 : enum_desc=s2a( &
1428 : "Cartesian Gaussian orbitals. Use with caution", &
1429 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1430 8444 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1431 8444 : CALL section_add_keyword(sub_print_key, keyword)
1432 8444 : CALL keyword_release(keyword)
1433 8444 : CALL section_add_subsection(print_key, sub_print_key)
1434 8444 : CALL section_release(sub_print_key)
1435 : ! IAO_CUBES
1436 8444 : NULLIFY (sub_print_key)
1437 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1438 : description="Controls the printing of the IAO basis "// &
1439 : "as *.cube files.", &
1440 : print_level=high_print_level, common_iter_levels=1, &
1441 8444 : add_last=add_last_numeric, filename="")
1442 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1443 : description="The stride (X,Y,Z) used to write the cube file "// &
1444 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1445 : " 1 number valid for all components.", &
1446 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1447 8444 : CALL section_add_keyword(sub_print_key, keyword)
1448 8444 : CALL keyword_release(keyword)
1449 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1450 : description="append the cube files when they already exist", &
1451 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1452 8444 : CALL section_add_keyword(sub_print_key, keyword)
1453 8444 : CALL keyword_release(keyword)
1454 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1455 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1456 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1457 8444 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1458 8444 : CALL section_add_keyword(sub_print_key, keyword)
1459 8444 : CALL keyword_release(keyword)
1460 8444 : CALL section_add_subsection(print_key, sub_print_key)
1461 8444 : CALL section_release(sub_print_key)
1462 : ! One Center Expansion of IAO
1463 8444 : NULLIFY (sub_print_key)
1464 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1465 : description="Calculates single center expansion of IAOs ", &
1466 : print_level=high_print_level, common_iter_levels=1, &
1467 8444 : add_last=add_last_numeric, filename="")
1468 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1469 : description="Maximum l quantum number used in the expansion.", &
1470 8444 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1471 8444 : CALL section_add_keyword(sub_print_key, keyword)
1472 8444 : CALL keyword_release(keyword)
1473 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1474 : description="Max number of basis functions used in the expansion."// &
1475 : " Default is determined by the orbital basis set.", &
1476 8444 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1477 8444 : CALL section_add_keyword(sub_print_key, keyword)
1478 8444 : CALL keyword_release(keyword)
1479 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1480 : description="Append the OCE basis files when it already exists", &
1481 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1482 8444 : CALL section_add_keyword(sub_print_key, keyword)
1483 8444 : CALL keyword_release(keyword)
1484 8444 : CALL section_add_subsection(print_key, sub_print_key)
1485 8444 : CALL section_release(sub_print_key)
1486 : ! Intrinsic Bond orbitals
1487 8444 : NULLIFY (sub_print_key)
1488 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1489 : description="Calculate intrinsic bond orbitals using "// &
1490 : "localized MOs in IAO basis.", &
1491 : print_level=high_print_level, common_iter_levels=1, &
1492 8444 : add_last=add_last_numeric, filename="")
1493 :
1494 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1495 : description="Operator to be optimized for orbital localization", &
1496 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1497 : enum_i_vals=(/do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1/), &
1498 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1499 : "Use Pipek-Mezey operator (order 4)", &
1500 : "Use L1 norm"), &
1501 8444 : default_i_val=do_iaoloc_pm2)
1502 8444 : CALL section_add_keyword(sub_print_key, keyword)
1503 8444 : CALL keyword_release(keyword)
1504 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1505 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1506 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1507 : enum_i_vals=(/do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ/), &
1508 : enum_desc=s2a("Don't use energy localization.", &
1509 : "Use orbital energies for localization.", &
1510 : "Use occupation numbers for localization."), &
1511 8444 : default_i_val=do_iaoloc_enone)
1512 8444 : CALL section_add_keyword(sub_print_key, keyword)
1513 8444 : CALL keyword_release(keyword)
1514 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1515 : description="Weight given to energy localization, using f(e_i) function", &
1516 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1517 8444 : default_r_val=0.0_dp, type_of_var=real_t)
1518 8444 : CALL section_add_keyword(sub_print_key, keyword)
1519 8444 : CALL keyword_release(keyword)
1520 :
1521 : ! CHARGE CENTER AND SPREAD
1522 8444 : NULLIFY (subsection)
1523 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1524 : description="Calculation and printing of centers and spreads "// &
1525 : "of localized orbitals.", &
1526 : print_level=high_print_level, common_iter_levels=1, &
1527 8444 : add_last=add_last_numeric, filename="")
1528 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1529 : description="Use Berry phase position operator.", &
1530 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1531 8444 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1532 8444 : CALL section_add_keyword(subsection, keyword)
1533 8444 : CALL keyword_release(keyword)
1534 8444 : CALL section_add_subsection(sub_print_key, subsection)
1535 8444 : CALL section_release(subsection)
1536 : ! IBO_MOLDEN
1537 8444 : NULLIFY (subsection)
1538 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1539 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1540 8444 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1541 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1542 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1543 : usage="NDIGITS {int}", &
1544 8444 : default_i_val=3)
1545 8444 : CALL section_add_keyword(subsection, keyword)
1546 8444 : CALL keyword_release(keyword)
1547 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1548 : description="Representation of Gaussian-type orbitals", &
1549 : default_i_val=gto_spherical, &
1550 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1551 : enum_desc=s2a( &
1552 : "Cartesian Gaussian orbitals. Use with caution", &
1553 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1554 8444 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1555 8444 : CALL section_add_keyword(subsection, keyword)
1556 8444 : CALL keyword_release(keyword)
1557 8444 : CALL section_add_subsection(sub_print_key, subsection)
1558 8444 : CALL section_release(subsection)
1559 : ! IAO_CUBES
1560 8444 : NULLIFY (subsection)
1561 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1562 : description="Controls the printing of the IBO orbitals "// &
1563 : "as *.cube files.", &
1564 : print_level=high_print_level, common_iter_levels=1, &
1565 8444 : add_last=add_last_numeric, filename="")
1566 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1567 : description="The stride (X,Y,Z) used to write the cube file "// &
1568 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1569 : " 1 number valid for all components.", &
1570 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1571 8444 : CALL section_add_keyword(subsection, keyword)
1572 8444 : CALL keyword_release(keyword)
1573 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1574 : description="append the cube files when they already exist", &
1575 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1576 8444 : CALL section_add_keyword(subsection, keyword)
1577 8444 : CALL keyword_release(keyword)
1578 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1579 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1580 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1581 8444 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1582 8444 : CALL section_add_keyword(subsection, keyword)
1583 8444 : CALL keyword_release(keyword)
1584 8444 : CALL section_add_subsection(sub_print_key, subsection)
1585 8444 : CALL section_release(subsection)
1586 8444 : CALL section_add_subsection(print_key, sub_print_key)
1587 8444 : CALL section_release(sub_print_key)
1588 :
1589 8444 : CALL section_add_subsection(section, print_key)
1590 8444 : CALL section_release(print_key)
1591 : ! END OF IAO_ANALYSIS SECTION
1592 :
1593 : !DOS from density matrix
1594 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1595 : description="Controls the printing of the DOS from the density matrix. "// &
1596 : "This allows the calculation of the DOS even in density matrix based "// &
1597 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1598 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1599 : "Hartree-Fock NYI, values will be wrong. "// &
1600 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1601 : "Assumes absence of spin polarization (so far).", &
1602 : print_level=high_print_level, common_iter_levels=3, &
1603 : each_iter_names=s2a("MD"), each_iter_values=(/100/), &
1604 8444 : add_last=add_last_numeric, filename="energy-windows")
1605 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1606 : description="The number of energy windows.", &
1607 : usage="N_WINDOWS 200", &
1608 8444 : default_i_val=100)
1609 8444 : CALL section_add_keyword(print_key, keyword)
1610 8444 : CALL keyword_release(keyword)
1611 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1612 : description="Filtering threshold for sparse matrix operations.", &
1613 : usage="EPS_FILTER 1.0E-6", &
1614 8444 : default_r_val=1.0E-14_dp)
1615 8444 : CALL section_add_keyword(print_key, keyword)
1616 8444 : CALL keyword_release(keyword)
1617 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
1618 : description="Restricts the energy windows to states close to the fermi level", &
1619 : usage="RESTRICT_RANGE .TRUE.", &
1620 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1621 8444 : CALL section_add_keyword(print_key, keyword)
1622 8444 : CALL keyword_release(keyword)
1623 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
1624 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
1625 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
1626 : usage="RANGE 1", &
1627 8444 : default_r_val=1.0_dp)
1628 8444 : CALL section_add_keyword(print_key, keyword)
1629 8444 : CALL keyword_release(keyword)
1630 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
1631 : description="Print the energy windows to cube files", &
1632 : usage="DENSITY_PROPAGATION .TRUE.", &
1633 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1634 8444 : CALL section_add_keyword(print_key, keyword)
1635 8444 : CALL keyword_release(keyword)
1636 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1637 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
1638 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1639 : " 1 number valid for all components.", &
1640 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1641 8444 : CALL section_add_keyword(print_key, keyword)
1642 8444 : CALL keyword_release(keyword)
1643 8444 : CALL section_add_subsection(section, print_key)
1644 8444 : CALL section_release(print_key)
1645 :
1646 : ! Hamiltonian in CSR format
1647 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
1648 : description="Write the KS matrix in CSR format into a file.", &
1649 8444 : print_level=debug_print_level, filename="")
1650 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1651 : description="Threshold on the absolute value of the elements to be printed out. "// &
1652 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1653 : "if the block contains at least one non-zero element.", &
1654 : usage="THRESHOLD {real}", &
1655 : repeats=.FALSE., &
1656 8444 : default_r_val=0.0_dp)
1657 8444 : CALL section_add_keyword(print_key, keyword)
1658 8444 : CALL keyword_release(keyword)
1659 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1660 : description="Print only the upper triangular part of the matrix. ", &
1661 : usage="UPPER_TRIANGULAR {logical}", &
1662 : repeats=.FALSE., &
1663 : default_l_val=.FALSE., &
1664 8444 : lone_keyword_l_val=.TRUE.)
1665 8444 : CALL section_add_keyword(print_key, keyword)
1666 8444 : CALL keyword_release(keyword)
1667 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1668 : description="Whether or not to generate the file in a binary format. ", &
1669 : usage="BINARY {logical}", &
1670 : repeats=.FALSE., &
1671 : default_l_val=.FALSE., &
1672 8444 : lone_keyword_l_val=.TRUE.)
1673 8444 : CALL section_add_keyword(print_key, keyword)
1674 8444 : CALL keyword_release(keyword)
1675 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1676 : description="Print the KS matrix in real-space instead of k-space.. ", &
1677 : usage="REAL_SPACE {logical}", &
1678 : repeats=.FALSE., &
1679 : default_l_val=.FALSE., &
1680 8444 : lone_keyword_l_val=.TRUE.)
1681 8444 : CALL section_add_keyword(print_key, keyword)
1682 8444 : CALL keyword_release(keyword)
1683 8444 : CALL section_add_subsection(section, print_key)
1684 8444 : CALL section_release(print_key)
1685 :
1686 : ! Overlap in CSR format
1687 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
1688 : description="Write the overlap matrix in CSR format into a file.", &
1689 8444 : print_level=debug_print_level, filename="")
1690 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1691 : description="Threshold on the absolute value of the elements to be printed out. "// &
1692 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1693 : "if the block contains at least one non-zero element.", &
1694 : usage="THRESHOLD {real}", &
1695 : repeats=.FALSE., &
1696 8444 : default_r_val=0.0_dp)
1697 8444 : CALL section_add_keyword(print_key, keyword)
1698 8444 : CALL keyword_release(keyword)
1699 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1700 : description="Print only the upper triangular part of the matrix. ", &
1701 : usage="UPPER_TRIANGULAR {logical}", &
1702 : repeats=.FALSE., &
1703 : default_l_val=.FALSE., &
1704 8444 : lone_keyword_l_val=.TRUE.)
1705 8444 : CALL section_add_keyword(print_key, keyword)
1706 8444 : CALL keyword_release(keyword)
1707 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1708 : description="Whether or not to generate the file in a binary format. ", &
1709 : usage="BINARY {logical}", &
1710 : repeats=.FALSE., &
1711 : default_l_val=.FALSE., &
1712 8444 : lone_keyword_l_val=.TRUE.)
1713 8444 : CALL section_add_keyword(print_key, keyword)
1714 8444 : CALL keyword_release(keyword)
1715 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1716 : description="Print the overlap matrix in real-space instead of k-space.. ", &
1717 : usage="REAL_SPACE {logical}", &
1718 : repeats=.FALSE., &
1719 : default_l_val=.FALSE., &
1720 8444 : lone_keyword_l_val=.TRUE.)
1721 8444 : CALL section_add_keyword(print_key, keyword)
1722 8444 : CALL keyword_release(keyword)
1723 8444 : CALL section_add_subsection(section, print_key)
1724 8444 : CALL section_release(print_key)
1725 :
1726 : ! interaction adjacency matrix
1727 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
1728 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
1729 : "interaction between atoms (according to overlapping basis functions). The "// &
1730 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
1731 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
1732 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
1733 8444 : print_level=debug_print_level, filename="")
1734 8444 : CALL section_add_subsection(section, print_key)
1735 8444 : CALL section_release(print_key)
1736 :
1737 : ! Xray diffraction
1738 : CALL cp_print_key_section_create( &
1739 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
1740 : description="Calculate and print the coherent X-ray "// &
1741 : "diffraction spectrum", &
1742 : print_level=debug_print_level, &
1743 : filename="", &
1744 25332 : citations=(/Krack2000, Krack2002/))
1745 : CALL keyword_create( &
1746 : keyword, __LOCATION__, &
1747 : name="Q_MAX", &
1748 : variants=(/"Q_MAXIMUM"/), &
1749 : description="Maximum Q value calculated for the spectrum", &
1750 : usage="Q_MAX {real}", &
1751 : repeats=.FALSE., &
1752 : n_var=1, &
1753 : type_of_var=real_t, &
1754 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
1755 : unit_str="angstrom^-1"), &
1756 16888 : unit_str="angstrom^-1")
1757 8444 : CALL section_add_keyword(print_key, keyword)
1758 8444 : CALL keyword_release(keyword)
1759 8444 : CALL section_add_subsection(section, print_key)
1760 8444 : CALL section_release(print_key)
1761 :
1762 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
1763 : description="Calculate and print the electric field gradients "// &
1764 : "at atomic positions", &
1765 : print_level=debug_print_level, &
1766 8444 : filename="__STD_OUT__")
1767 :
1768 : CALL keyword_create(keyword, __LOCATION__, &
1769 : name="INTERPOLATION", &
1770 : description="Use interpolation method from real space grid", &
1771 : usage="INTERPOLATION {logical}", &
1772 : repeats=.FALSE., &
1773 : n_var=1, &
1774 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1775 8444 : CALL section_add_keyword(print_key, keyword)
1776 8444 : CALL keyword_release(keyword)
1777 :
1778 : CALL keyword_create(keyword, __LOCATION__, &
1779 : name="GSPACE_SMOOTHING", &
1780 : description="Use a G-space smoothing function", &
1781 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
1782 : repeats=.FALSE., &
1783 : n_var=2, default_r_vals=(/-1._dp, -1._dp/), &
1784 8444 : type_of_var=real_t)
1785 8444 : CALL section_add_keyword(print_key, keyword)
1786 8444 : CALL keyword_release(keyword)
1787 :
1788 : CALL keyword_create(keyword, __LOCATION__, &
1789 : name="DEBUG", &
1790 : description="Print additional debug output", &
1791 : usage="DEBUG {logical}", &
1792 : repeats=.FALSE., &
1793 : n_var=1, &
1794 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1795 8444 : CALL section_add_keyword(print_key, keyword)
1796 8444 : CALL keyword_release(keyword)
1797 :
1798 8444 : CALL create_gspace_interp_section(subsection)
1799 8444 : CALL section_add_subsection(print_key, subsection)
1800 8444 : CALL section_release(subsection)
1801 :
1802 8444 : CALL section_add_subsection(section, print_key)
1803 8444 : CALL section_release(print_key)
1804 :
1805 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
1806 : description="Print the two quantities needed in the basis molopt generation:"// &
1807 : " total energy and condition number of the overlap matrix (S matrix)", &
1808 : print_level=debug_print_level, &
1809 8444 : filename="__STD_OUT__")
1810 8444 : CALL section_add_subsection(section, print_key)
1811 8444 : CALL section_release(print_key)
1812 :
1813 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
1814 : description="Calculate and print the EPR hyperfine coupling tensor"// &
1815 : " at atomic positions", &
1816 : print_level=debug_print_level, &
1817 8444 : filename="__STD_OUT__")
1818 :
1819 : CALL keyword_create(keyword, __LOCATION__, &
1820 : name="INTERACTION_RADIUS", &
1821 : description="Radius of interaction for EPR hyperfine tensor calculation", &
1822 : usage="INTERACTION_RADIUS radius {real}", &
1823 : repeats=.FALSE., &
1824 : n_var=1, default_r_val=10._dp, &
1825 8444 : type_of_var=real_t)
1826 8444 : CALL section_add_keyword(print_key, keyword)
1827 8444 : CALL keyword_release(keyword)
1828 :
1829 8444 : CALL section_add_subsection(section, print_key)
1830 8444 : CALL section_release(print_key)
1831 :
1832 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
1833 : description="Optimize the exponents of the LRI basis set", &
1834 : print_level=low_print_level, &
1835 8444 : filename="OPTIMIZED_LRI_BASIS")
1836 8444 : CALL section_add_subsection(section, print_key)
1837 8444 : CALL section_release(print_key)
1838 :
1839 : CALL cp_print_key_section_create( &
1840 : print_key, __LOCATION__, name="PLUS_U", &
1841 : description="Controls the printing for the DFT+U methods", &
1842 : print_level=high_print_level, &
1843 : filename="__STD_OUT__", &
1844 : each_iter_names=s2a("QS_SCF"), &
1845 : each_iter_values=(/0/), &
1846 25332 : citations=(/Dudarev1997, Dudarev1998/))
1847 8444 : CALL section_add_subsection(section, print_key)
1848 8444 : CALL section_release(print_key)
1849 :
1850 : CALL cp_print_key_section_create( &
1851 : print_key, __LOCATION__, name="CHARGEMOL", &
1852 : description="Write .wfx input file for Chargemol", &
1853 : print_level=debug_print_level + 1, &
1854 : filename="CHARGEMOL", &
1855 8444 : add_last=add_last_numeric)
1856 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1857 : description="Specifies the maximum number of backup copies.", &
1858 : usage="BACKUP_COPIES {int}", &
1859 8444 : default_i_val=1)
1860 8444 : CALL section_add_keyword(print_key, keyword)
1861 8444 : CALL keyword_release(keyword)
1862 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1863 : description="Write information about cell periodicity.", &
1864 : usage="PERIODIC {LOGICAL}", &
1865 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1866 8444 : CALL section_add_keyword(print_key, keyword)
1867 8444 : CALL keyword_release(keyword)
1868 8444 : CALL section_add_subsection(section, print_key)
1869 8444 : CALL section_release(print_key)
1870 :
1871 : CALL cp_print_key_section_create( &
1872 : print_key, __LOCATION__, name="SCCS", &
1873 : description="Controls the printing for the SCCS models", &
1874 : print_level=high_print_level, &
1875 : filename="__STD_OUT__", &
1876 : each_iter_names=s2a("QS_SCF"), &
1877 : each_iter_values=(/0/), &
1878 33776 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
1879 :
1880 8444 : NULLIFY (sub_print_key)
1881 :
1882 : CALL cp_print_key_section_create( &
1883 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
1884 : description="Controls the printing of the cube files with "// &
1885 : "the norm of the density gradient |∇ρ| "// &
1886 : "used by the SCCS model.", &
1887 : print_level=debug_print_level, &
1888 : filename="", &
1889 : each_iter_names=s2a("QS_SCF"), &
1890 8444 : each_iter_values=(/0/))
1891 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1892 : description="The stride (X,Y,Z) used to write the cube file "// &
1893 : "(larger values result in smaller cube files). You can provide 3 "// &
1894 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1895 : n_var=-1, &
1896 : default_i_vals=(/2, 2, 2/), &
1897 : type_of_var=integer_t, &
1898 8444 : repeats=.FALSE.)
1899 8444 : CALL section_add_keyword(sub_print_key, keyword)
1900 8444 : CALL keyword_release(keyword)
1901 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1902 : description="Append the cube files when they already exist", &
1903 : default_l_val=.FALSE., &
1904 : lone_keyword_l_val=.TRUE., &
1905 8444 : repeats=.FALSE.)
1906 8444 : CALL section_add_keyword(sub_print_key, keyword)
1907 8444 : CALL keyword_release(keyword)
1908 8444 : CALL section_add_subsection(print_key, sub_print_key)
1909 8444 : CALL section_release(sub_print_key)
1910 :
1911 : CALL cp_print_key_section_create( &
1912 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
1913 : description="Controls the printing of the cube files with "// &
1914 : "the dielectric function used by the SCCS model. "// &
1915 : "This function determines the cavity formed by a solute in "// &
1916 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
1917 : print_level=debug_print_level, &
1918 : filename="", &
1919 : each_iter_names=s2a("QS_SCF"), &
1920 : each_iter_values=(/0/), &
1921 33776 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
1922 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1923 : description="The stride (X,Y,Z) used to write the cube file "// &
1924 : "(larger values result in smaller cube files). You can provide 3 "// &
1925 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1926 : n_var=-1, &
1927 : default_i_vals=(/2, 2, 2/), &
1928 : type_of_var=integer_t, &
1929 8444 : repeats=.FALSE.)
1930 8444 : CALL section_add_keyword(sub_print_key, keyword)
1931 8444 : CALL keyword_release(keyword)
1932 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1933 : description="Append the cube files when they already exist", &
1934 : default_l_val=.FALSE., &
1935 : lone_keyword_l_val=.TRUE., &
1936 8444 : repeats=.FALSE.)
1937 8444 : CALL section_add_keyword(sub_print_key, keyword)
1938 8444 : CALL keyword_release(keyword)
1939 8444 : CALL section_add_subsection(print_key, sub_print_key)
1940 8444 : CALL section_release(sub_print_key)
1941 :
1942 : CALL cp_print_key_section_create( &
1943 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
1944 : description="Controls the printing of the cube files with the "// &
1945 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
1946 : print_level=debug_print_level, &
1947 : filename="", &
1948 : each_iter_names=s2a("QS_SCF"), &
1949 : each_iter_values=(/0/), &
1950 33776 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
1951 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1952 : description="The stride (X,Y,Z) used to write the cube file "// &
1953 : "(larger values result in smaller cube files). You can provide 3 "// &
1954 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1955 : n_var=-1, &
1956 : default_i_vals=(/2, 2, 2/), &
1957 : type_of_var=integer_t, &
1958 8444 : repeats=.FALSE.)
1959 8444 : CALL section_add_keyword(sub_print_key, keyword)
1960 8444 : CALL keyword_release(keyword)
1961 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1962 : description="Append the cube files when they already exist", &
1963 : default_l_val=.FALSE., &
1964 : lone_keyword_l_val=.TRUE., &
1965 8444 : repeats=.FALSE.)
1966 8444 : CALL section_add_keyword(sub_print_key, keyword)
1967 8444 : CALL keyword_release(keyword)
1968 8444 : CALL section_add_subsection(print_key, sub_print_key)
1969 8444 : CALL section_release(sub_print_key)
1970 :
1971 : CALL cp_print_key_section_create( &
1972 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
1973 : description="Controls the printing of the cube files with the "// &
1974 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
1975 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
1976 : print_level=debug_print_level, &
1977 : filename="", &
1978 : each_iter_names=s2a("QS_SCF"), &
1979 : each_iter_values=(/0/), &
1980 33776 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
1981 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1982 : description="The stride (X,Y,Z) used to write the cube file "// &
1983 : "(larger values result in smaller cube files). You can provide 3 "// &
1984 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1985 : n_var=-1, &
1986 : default_i_vals=(/2, 2, 2/), &
1987 : type_of_var=integer_t, &
1988 8444 : repeats=.FALSE.)
1989 8444 : CALL section_add_keyword(sub_print_key, keyword)
1990 8444 : CALL keyword_release(keyword)
1991 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1992 : description="Append the cube files when they already exist", &
1993 : default_l_val=.FALSE., &
1994 : lone_keyword_l_val=.TRUE., &
1995 8444 : repeats=.FALSE.)
1996 8444 : CALL section_add_keyword(sub_print_key, keyword)
1997 8444 : CALL keyword_release(keyword)
1998 8444 : CALL section_add_subsection(print_key, sub_print_key)
1999 8444 : CALL section_release(sub_print_key)
2000 :
2001 : CALL cp_print_key_section_create( &
2002 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2003 : description="Controls the printing of the cube files with the "// &
2004 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2005 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2006 : print_level=debug_print_level, &
2007 : filename="", &
2008 : each_iter_names=s2a("QS_SCF"), &
2009 : each_iter_values=(/0/), &
2010 33776 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
2011 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2012 : description="The stride (X,Y,Z) used to write the cube file "// &
2013 : "(larger values result in smaller cube files). You can provide 3 "// &
2014 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2015 : n_var=-1, &
2016 : default_i_vals=(/2, 2, 2/), &
2017 : type_of_var=integer_t, &
2018 8444 : repeats=.FALSE.)
2019 8444 : CALL section_add_keyword(sub_print_key, keyword)
2020 8444 : CALL keyword_release(keyword)
2021 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2022 : description="Append the cube files when they already exist", &
2023 : default_l_val=.FALSE., &
2024 : lone_keyword_l_val=.TRUE., &
2025 8444 : repeats=.FALSE.)
2026 8444 : CALL section_add_keyword(sub_print_key, keyword)
2027 8444 : CALL keyword_release(keyword)
2028 8444 : CALL section_add_subsection(print_key, sub_print_key)
2029 8444 : CALL section_release(sub_print_key)
2030 :
2031 8444 : CALL section_add_subsection(section, print_key)
2032 8444 : CALL section_release(print_key)
2033 :
2034 8444 : END SUBROUTINE create_print_dft_section
2035 :
2036 : ! **************************************************************************************************
2037 : !> \brief ...
2038 : !> \param section ...
2039 : !> \author JGH
2040 : ! **************************************************************************************************
2041 8444 : SUBROUTINE create_bandstructure_section(section)
2042 : TYPE(section_type), POINTER :: section
2043 :
2044 : TYPE(keyword_type), POINTER :: keyword
2045 : TYPE(section_type), POINTER :: subsection
2046 :
2047 8444 : CPASSERT(.NOT. ASSOCIATED(section))
2048 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2049 : description="Specifies the k-points used in band structure calculation.", &
2050 8444 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2051 :
2052 8444 : NULLIFY (keyword)
2053 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2054 : description="File name used for band structure", &
2055 : usage="FILE_NAME <filename>", default_c_val="", &
2056 8444 : type_of_var=char_t, n_var=1)
2057 8444 : CALL section_add_keyword(section, keyword)
2058 8444 : CALL keyword_release(keyword)
2059 :
2060 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2061 : variants=(/"ADDED_BANDS"/), &
2062 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2063 16888 : default_i_val=0)
2064 8444 : CALL section_add_keyword(section, keyword)
2065 8444 : CALL keyword_release(keyword)
2066 :
2067 8444 : NULLIFY (subsection)
2068 8444 : CALL create_kpoint_set_section(subsection)
2069 8444 : CALL section_add_subsection(section, subsection)
2070 8444 : CALL section_release(subsection)
2071 :
2072 8444 : END SUBROUTINE create_bandstructure_section
2073 :
2074 : ! **************************************************************************************************
2075 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2076 : !> \param print_key ...
2077 : ! **************************************************************************************************
2078 8444 : SUBROUTINE create_mo_cubes_section(print_key)
2079 : TYPE(section_type), POINTER :: print_key
2080 :
2081 : TYPE(keyword_type), POINTER :: keyword
2082 :
2083 8444 : NULLIFY (keyword)
2084 :
2085 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_CUBES", &
2086 : description="Controls the printing of the molecular orbitals (MOs) as cube files."// &
2087 : " It can be used during a Real Time calculation to print the MOs."// &
2088 : " In this case, the density corresponding to the time dependent MO is printed"// &
2089 : " instead of the wave-function.", &
2090 8444 : print_level=high_print_level, filename="")
2091 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2092 : description="The stride (X,Y,Z) used to write the cube file "// &
2093 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2094 : " 1 number valid for all components.", &
2095 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2096 8444 : CALL section_add_keyword(print_key, keyword)
2097 8444 : CALL keyword_release(keyword)
2098 :
2099 : CALL keyword_create(keyword, __LOCATION__, name="write_cube", &
2100 : description="If the MO cube file should be written. If false, the eigenvalues are still computed."// &
2101 : " Can also be useful in combination with STM calculations", &
2102 8444 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2103 8444 : CALL section_add_keyword(print_key, keyword)
2104 8444 : CALL keyword_release(keyword)
2105 :
2106 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2107 : description="If the printkey is activated controls the number of lumos"// &
2108 : " that are printed and dumped as a cube (-1=all)", &
2109 8444 : default_i_val=0)
2110 8444 : CALL section_add_keyword(print_key, keyword)
2111 8444 : CALL keyword_release(keyword)
2112 : CALL keyword_create( &
2113 : keyword, __LOCATION__, name="nhomo", &
2114 : description="If the printkey is activated controls the number of homos that dumped as a cube (-1=all),"// &
2115 : " eigenvalues are always all dumped", &
2116 8444 : default_i_val=1)
2117 8444 : CALL section_add_keyword(print_key, keyword)
2118 8444 : CALL keyword_release(keyword)
2119 :
2120 : CALL keyword_create( &
2121 : keyword, __LOCATION__, name="homo_list", &
2122 : description="If the printkey is activated controls the index of homos dumped as a cube,"// &
2123 : " eigenvalues are always all dumped. It overrides nhomo.", &
2124 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2125 8444 : n_var=-1, repeats=.TRUE.)
2126 8444 : CALL section_add_keyword(print_key, keyword)
2127 8444 : CALL keyword_release(keyword)
2128 :
2129 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2130 : description="append the cube files when they already exist", &
2131 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2132 8444 : CALL section_add_keyword(print_key, keyword)
2133 8444 : CALL keyword_release(keyword)
2134 :
2135 8444 : END SUBROUTINE create_mo_cubes_section
2136 :
2137 : ! **************************************************************************************************
2138 : !> \brief ...
2139 : !> \param print_key ...
2140 : ! **************************************************************************************************
2141 8444 : SUBROUTINE create_dos_section(print_key)
2142 :
2143 : TYPE(section_type), POINTER :: print_key
2144 :
2145 : TYPE(keyword_type), POINTER :: keyword
2146 :
2147 8444 : NULLIFY (keyword)
2148 :
2149 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
2150 : description="Print Density of States (DOS) (only available states from SCF)", &
2151 8444 : print_level=debug_print_level, common_iter_levels=1, filename="")
2152 :
2153 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2154 : description="Append the DOS obtained at different iterations to the output file. "// &
2155 : "By default the file is overwritten", &
2156 : usage="APPEND", default_l_val=.FALSE., &
2157 8444 : lone_keyword_l_val=.TRUE.)
2158 8444 : CALL section_add_keyword(print_key, keyword)
2159 8444 : CALL keyword_release(keyword)
2160 :
2161 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2162 : description="Histogramm energy spacing.", &
2163 8444 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2164 8444 : CALL section_add_keyword(print_key, keyword)
2165 8444 : CALL keyword_release(keyword)
2166 :
2167 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2168 : description="Specify the number of digits used to print density and occupation", &
2169 8444 : default_i_val=4)
2170 8444 : CALL section_add_keyword(print_key, keyword)
2171 8444 : CALL keyword_release(keyword)
2172 :
2173 8444 : END SUBROUTINE create_dos_section
2174 :
2175 : ! **************************************************************************************************
2176 : !> \brief ...
2177 : !> \param print_key ...
2178 : ! **************************************************************************************************
2179 25332 : SUBROUTINE create_pdos_section(print_key)
2180 :
2181 : TYPE(section_type), POINTER :: print_key
2182 :
2183 : TYPE(keyword_type), POINTER :: keyword
2184 : TYPE(section_type), POINTER :: subsection
2185 :
2186 25332 : NULLIFY (subsection)
2187 25332 : NULLIFY (keyword)
2188 :
2189 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PDOS", &
2190 : description="Print out the DOS projected per kind and per angular momentum ", &
2191 25332 : print_level=debug_print_level, common_iter_levels=1, filename="")
2192 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2193 : description="Print out pdos distinguishing all angular momentum components.", &
2194 : usage="COMPONENTS", default_l_val=.FALSE., &
2195 25332 : lone_keyword_l_val=.TRUE.)
2196 25332 : CALL section_add_keyword(print_key, keyword)
2197 25332 : CALL keyword_release(keyword)
2198 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2199 : description="Append the pdos obtained at different iterations to the pdos output file. "// &
2200 : "By default the file is overwritten", &
2201 : usage="APPEND", default_l_val=.FALSE., &
2202 25332 : lone_keyword_l_val=.TRUE.)
2203 25332 : CALL section_add_keyword(print_key, keyword)
2204 25332 : CALL keyword_release(keyword)
2205 : CALL keyword_create( &
2206 : keyword, __LOCATION__, name="NLUMO", &
2207 : description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
2208 : "CAUTION: Setting this value to be higher than the number of states present may cause a Cholesky error.", &
2209 25332 : usage="NLUMO integer", default_i_val=0)
2210 25332 : CALL section_add_keyword(print_key, keyword)
2211 25332 : CALL keyword_release(keyword)
2212 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_MO", &
2213 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2214 25332 : usage="OUT_EACH_MO integer", default_i_val=-1)
2215 25332 : CALL section_add_keyword(print_key, keyword)
2216 25332 : CALL keyword_release(keyword)
2217 :
2218 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2219 : description="Controls the printing of local PDOS, projected on subsets"// &
2220 : " of atoms given through lists", &
2221 25332 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2222 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2223 : description="Print out pdos distinguishing all angular momentum components.", &
2224 : usage="COMPONENTS", default_l_val=.FALSE., &
2225 25332 : lone_keyword_l_val=.TRUE.)
2226 25332 : CALL section_add_keyword(subsection, keyword)
2227 25332 : CALL keyword_release(keyword)
2228 :
2229 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2230 : description="Specifies a list of indexes of atoms where to project the DOS ", &
2231 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2232 25332 : n_var=-1, repeats=.TRUE.)
2233 25332 : CALL section_add_keyword(subsection, keyword)
2234 25332 : CALL keyword_release(keyword)
2235 :
2236 25332 : CALL section_add_subsection(print_key, subsection)
2237 25332 : CALL section_release(subsection)
2238 :
2239 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2240 : description="Controls the printing of local PDOS, projected on 3D volume in real space,"// &
2241 : " the volume is defined in terms of position with respect to atoms in the lists", &
2242 25332 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2243 :
2244 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2245 : description="Specifies a list of indexes of atoms used to define the real space volume ", &
2246 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2247 25332 : n_var=-1, repeats=.TRUE.)
2248 25332 : CALL section_add_keyword(subsection, keyword)
2249 25332 : CALL keyword_release(keyword)
2250 :
2251 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2252 : description="range of positions in Cartesian direction x: all grid points within "// &
2253 : "this range from at least one atom of the list are considered", &
2254 25332 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2255 25332 : CALL section_add_keyword(subsection, keyword)
2256 25332 : CALL keyword_release(keyword)
2257 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2258 : description="range of positions in Cartesian direction y: all grid points within "// &
2259 : "this range from at least one atom of the list are considered", &
2260 25332 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2261 25332 : CALL section_add_keyword(subsection, keyword)
2262 25332 : CALL keyword_release(keyword)
2263 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2264 : description="range of positions in Cartesian direction z: all grid points within "// &
2265 : "this range from at least one atom of the list are considered", &
2266 25332 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2267 25332 : CALL section_add_keyword(subsection, keyword)
2268 25332 : CALL keyword_release(keyword)
2269 :
2270 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2271 : description="only project states with the eigenvalues in the given interval. "// &
2272 : "Default is all states.", &
2273 25332 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2274 25332 : CALL section_add_keyword(subsection, keyword)
2275 25332 : CALL keyword_release(keyword)
2276 :
2277 25332 : CALL section_add_subsection(print_key, subsection)
2278 25332 : CALL section_release(subsection)
2279 :
2280 25332 : END SUBROUTINE create_pdos_section
2281 :
2282 : ! **************************************************************************************************
2283 : !> \brief ...
2284 : !> \param print_key ...
2285 : ! **************************************************************************************************
2286 8444 : SUBROUTINE create_wannier_section(print_key)
2287 :
2288 : TYPE(section_type), POINTER :: print_key
2289 :
2290 : TYPE(keyword_type), POINTER :: keyword
2291 :
2292 8444 : NULLIFY (keyword)
2293 :
2294 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2295 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2296 8444 : print_level=debug_print_level, common_iter_levels=1, filename="")
2297 :
2298 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2299 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2300 : usage="SEED_NAME filename", default_c_val="wannier90", &
2301 8444 : n_var=1, type_of_var=char_t)
2302 8444 : CALL section_add_keyword(print_key, keyword)
2303 8444 : CALL keyword_release(keyword)
2304 :
2305 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2306 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2307 8444 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=(/10, 10, 10/), type_of_var=integer_t)
2308 8444 : CALL section_add_keyword(print_key, keyword)
2309 8444 : CALL keyword_release(keyword)
2310 :
2311 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2312 : variants=(/"ADDED_BANDS"/), &
2313 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2314 16888 : default_i_val=0)
2315 8444 : CALL section_add_keyword(print_key, keyword)
2316 8444 : CALL keyword_release(keyword)
2317 :
2318 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2319 : description="List of Bands excluded in the Wannier calculation.", &
2320 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2321 8444 : type_of_var=integer_t)
2322 8444 : CALL section_add_keyword(print_key, keyword)
2323 8444 : CALL keyword_release(keyword)
2324 :
2325 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2326 : description="Number of Wannier functions to be calculated. ", &
2327 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2328 8444 : repeats=.TRUE., type_of_var=integer_t)
2329 8444 : CALL section_add_keyword(print_key, keyword)
2330 8444 : CALL keyword_release(keyword)
2331 :
2332 8444 : END SUBROUTINE create_wannier_section
2333 :
2334 : ! **************************************************************************************************
2335 : !> \brief ...
2336 : !> \param print_key ...
2337 : ! **************************************************************************************************
2338 8444 : SUBROUTINE create_stm_section(print_key)
2339 : TYPE(section_type), POINTER :: print_key
2340 :
2341 : TYPE(keyword_type), POINTER :: keyword
2342 :
2343 8444 : NULLIFY (keyword)
2344 :
2345 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2346 : description="Controls the printing of cubes for the generation of STM images.", &
2347 8444 : print_level=debug_print_level, filename="")
2348 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2349 : description="The stride (X,Y,Z) used to write the cube file "// &
2350 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2351 : " 1 number valid for all components.", &
2352 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2353 8444 : CALL section_add_keyword(print_key, keyword)
2354 8444 : CALL keyword_release(keyword)
2355 :
2356 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2357 : description="If the printkey is activated controls the number of additional lumos"// &
2358 : " that are computed to be able to reproduce STM images obtained"// &
2359 : " from positive bias (imaging unoccupied states)", &
2360 8444 : default_i_val=0)
2361 8444 : CALL section_add_keyword(print_key, keyword)
2362 8444 : CALL keyword_release(keyword)
2363 :
2364 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
2365 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
2366 : "Orbital densities are summed according to the bias energy. "// &
2367 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
2368 : "While positive values sum states in the range [EF,EF+bias[. "// &
2369 : "If positive biases are used, sufficiently many unoccupied stated "// &
2370 : "(see ADDED_MOS and NLUMO ) should be computed.", &
2371 8444 : n_var=-1, type_of_var=real_t, default_r_vals=(/0.0_dp/), unit_str='eV')
2372 8444 : CALL section_add_keyword(print_key, keyword)
2373 8444 : CALL keyword_release(keyword)
2374 :
2375 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
2376 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
2377 : repeats=.TRUE., &
2378 : default_i_val=orb_s, &
2379 : usage="TH_TORB s dz2", &
2380 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
2381 : enum_i_vals=(/orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2/), &
2382 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
2383 8444 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
2384 8444 : CALL section_add_keyword(print_key, keyword)
2385 8444 : CALL keyword_release(keyword)
2386 :
2387 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
2388 : description="By default the reference energy is the Fermi energy. In order to compare"// &
2389 : " with STS experiments, where specific energy ranges are addressed, here"// &
2390 : " one can set a different reference energy."// &
2391 : " The energy range is anyway controlled by the BIAS", &
2392 8444 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
2393 8444 : CALL section_add_keyword(print_key, keyword)
2394 8444 : CALL keyword_release(keyword)
2395 :
2396 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2397 : description="append the cube files when they already exist", &
2398 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2399 8444 : CALL section_add_keyword(print_key, keyword)
2400 8444 : CALL keyword_release(keyword)
2401 :
2402 8444 : END SUBROUTINE create_stm_section
2403 :
2404 : ! **************************************************************************************************
2405 : !> \brief ...
2406 : !> \param section ...
2407 : ! **************************************************************************************************
2408 8444 : SUBROUTINE create_wfn_mix_section(section)
2409 :
2410 : TYPE(section_type), POINTER :: section
2411 :
2412 : TYPE(keyword_type), POINTER :: keyword
2413 : TYPE(section_type), POINTER :: subsection
2414 :
2415 8444 : NULLIFY (subsection)
2416 8444 : NULLIFY (keyword)
2417 :
2418 8444 : CPASSERT(.NOT. ASSOCIATED(section))
2419 :
2420 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
2421 : description="A section that allows manipulation of the MO coeffs, "// &
2422 : "e.g. for changing a ground state into an excited state. "// &
2423 : "Starting from a copy of the original MOs, changes can be made "// &
2424 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
2425 : "This method is called after an SCF optimization or before an RTP run if "// &
2426 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
2427 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
2428 : "INITIAL_WFN=RESTART_WFN.", &
2429 8444 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2430 :
2431 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
2432 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
2433 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
2434 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
2435 : "keyword is not used.", &
2436 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2437 8444 : CALL section_add_keyword(section, keyword)
2438 8444 : CALL keyword_release(keyword)
2439 :
2440 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
2441 : description="Update a result MO with with a linear combination of original MOs."// &
2442 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
2443 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
2444 8444 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2445 :
2446 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
2447 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
2448 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
2449 8444 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2450 8444 : CALL section_add_keyword(subsection, keyword)
2451 8444 : CALL keyword_release(keyword)
2452 :
2453 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
2454 : description="Specifies the MO according to "// &
2455 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2456 : "of MARK_STATES in MOLECULAR_STATES", &
2457 8444 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2458 8444 : CALL section_add_keyword(subsection, keyword)
2459 8444 : CALL keyword_release(keyword)
2460 :
2461 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
2462 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
2463 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
2464 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
2465 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2466 8444 : CALL section_add_keyword(subsection, keyword)
2467 8444 : CALL keyword_release(keyword)
2468 :
2469 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
2470 : description="Spin of the MO (y) to be modified.", &
2471 : enum_c_vals=s2a("Alpha", "Beta"), &
2472 : enum_i_vals=(/1, 2/), & ! direct index in array
2473 : default_i_val=1, &
2474 8444 : enum_desc=s2a("Majority spin", "Minority spin"))
2475 8444 : CALL section_add_keyword(subsection, keyword)
2476 8444 : CALL keyword_release(keyword)
2477 :
2478 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
2479 : description="Scaling factor of the result variable (a).", &
2480 8444 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
2481 8444 : CALL section_add_keyword(subsection, keyword)
2482 8444 : CALL keyword_release(keyword)
2483 :
2484 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
2485 : description="Index of the original MO (x). "// &
2486 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
2487 : "the highest MO and to 3 for the highest MO-2. "// &
2488 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
2489 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
2490 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
2491 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
2492 : "Do not set to zero or negative values.", &
2493 8444 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2494 8444 : CALL section_add_keyword(subsection, keyword)
2495 8444 : CALL keyword_release(keyword)
2496 :
2497 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
2498 : description="Specifies the MO according to "// &
2499 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2500 : "of MARK_STATES in MOLECULAR_STATES", &
2501 8444 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2502 8444 : CALL section_add_keyword(subsection, keyword)
2503 8444 : CALL keyword_release(keyword)
2504 :
2505 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
2506 : description="Spin of the MO (x) to be modified.", &
2507 : enum_c_vals=s2a("Alpha", "Beta"), &
2508 : enum_i_vals=(/1, 2/), & ! direct index in array
2509 : default_i_val=1, &
2510 8444 : enum_desc=s2a("Majority spin", "Minority spin"))
2511 8444 : CALL section_add_keyword(subsection, keyword)
2512 8444 : CALL keyword_release(keyword)
2513 :
2514 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
2515 : description="Scaling factor of the original variable (b).", &
2516 8444 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
2517 8444 : CALL section_add_keyword(subsection, keyword)
2518 8444 : CALL keyword_release(keyword)
2519 :
2520 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
2521 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
2522 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
2523 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
2524 : usage="ORIG_TYPE OCCUPIED", &
2525 : default_i_val=wfn_mix_orig_occ, &
2526 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
2527 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
2528 : "The original MO is taken from the result of additional MOs calculated a "// &
2529 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
2530 : "The orginal MO is from an external .wfn file. Use the keyword "// &
2531 : "ORIG_EXT_FILE_NAME to define its name."), &
2532 8444 : enum_i_vals=(/wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external/))
2533 8444 : CALL section_add_keyword(subsection, keyword)
2534 8444 : CALL keyword_release(keyword)
2535 :
2536 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
2537 : description="Name of the wavefunction file to read the original MO from. "// &
2538 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
2539 : "If no file is specified, the run will crash. "// &
2540 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
2541 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
2542 : "from the SCF cycle.", &
2543 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
2544 8444 : default_lc_val="EMPTY")
2545 8444 : CALL section_add_keyword(subsection, keyword)
2546 8444 : CALL keyword_release(keyword)
2547 :
2548 8444 : CALL section_add_subsection(section, subsection)
2549 8444 : CALL section_release(subsection)
2550 :
2551 8444 : END SUBROUTINE create_wfn_mix_section
2552 :
2553 : ! **************************************************************************************************
2554 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
2555 : !> \param section the section to be created
2556 : !> \par History
2557 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
2558 : !> \author Mohammad Hossein Bani-Hashemian
2559 : ! **************************************************************************************************
2560 8444 : SUBROUTINE create_implicit_psolver_section(section)
2561 : TYPE(section_type), POINTER :: section
2562 :
2563 : TYPE(keyword_type), POINTER :: keyword
2564 : TYPE(section_type), POINTER :: print_key
2565 :
2566 8444 : CPASSERT(.NOT. ASSOCIATED(section))
2567 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
2568 : description="Controls printing of cube files for data from the implicit "// &
2569 : "(generalized) Poisson solver.", &
2570 : citations=(/BaniHashemian2016/), &
2571 16888 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
2572 :
2573 8444 : NULLIFY (keyword, print_key)
2574 :
2575 : ! dielectric constant function
2576 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
2577 : description="Controls the printing of a cube file with dielectric constant from "// &
2578 : "the implicit (generalized) Poisson solver.", &
2579 8444 : print_level=high_print_level, filename="")
2580 :
2581 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2582 : description="The stride (X,Y,Z) used to write the cube file "// &
2583 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2584 : " 1 number valid for all components.", &
2585 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2586 8444 : CALL section_add_keyword(print_key, keyword)
2587 8444 : CALL keyword_release(keyword)
2588 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2589 : description="append the cube files when they already exist", &
2590 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2591 8444 : CALL section_add_keyword(print_key, keyword)
2592 8444 : CALL keyword_release(keyword)
2593 :
2594 8444 : CALL section_add_subsection(section, print_key)
2595 8444 : CALL section_release(print_key)
2596 :
2597 : ! dirichlet type constraints
2598 : CALL cp_print_key_section_create( &
2599 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
2600 : description="Controls the printing of cube files with unit step functions (constraints)"// &
2601 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
2602 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
2603 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
2604 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
2605 : " switched off.", &
2606 8444 : print_level=high_print_level, filename="")
2607 :
2608 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
2609 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
2610 : "generates cube files as many as the total number of tiles.", &
2611 : usage="TILE_CUBES <logical>", &
2612 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2613 8444 : CALL section_add_keyword(print_key, keyword)
2614 8444 : CALL keyword_release(keyword)
2615 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2616 : description="The stride (X,Y,Z) used to write the cube file "// &
2617 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2618 : " 1 number valid for all components.", &
2619 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2620 8444 : CALL section_add_keyword(print_key, keyword)
2621 8444 : CALL keyword_release(keyword)
2622 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2623 : description="append the cube files when they already exist", &
2624 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2625 8444 : CALL section_add_keyword(print_key, keyword)
2626 8444 : CALL keyword_release(keyword)
2627 :
2628 8444 : CALL section_add_subsection(section, print_key)
2629 8444 : CALL section_release(print_key)
2630 :
2631 : ! charge introduced by Lagrange multipliers
2632 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
2633 : description="Controls the printing of cube files with penalty charges induced to "// &
2634 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
2635 8444 : print_level=high_print_level, filename="")
2636 :
2637 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2638 : description="The stride (X,Y,Z) used to write the cube file "// &
2639 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2640 : " 1 number valid for all components.", &
2641 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2642 8444 : CALL section_add_keyword(print_key, keyword)
2643 8444 : CALL keyword_release(keyword)
2644 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2645 : description="append the cube files when they already exist", &
2646 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2647 8444 : CALL section_add_keyword(print_key, keyword)
2648 8444 : CALL keyword_release(keyword)
2649 :
2650 8444 : CALL section_add_subsection(section, print_key)
2651 8444 : CALL section_release(print_key)
2652 :
2653 8444 : END SUBROUTINE create_implicit_psolver_section
2654 :
2655 : ! **************************************************************************************************
2656 : !> \brief creates the interpolation section for the periodic QM/MM
2657 : !> \param section ...
2658 : !> \author tlaino
2659 : ! **************************************************************************************************
2660 8444 : SUBROUTINE create_gspace_interp_section(section)
2661 : TYPE(section_type), POINTER :: section
2662 :
2663 : TYPE(keyword_type), POINTER :: keyword
2664 : TYPE(section_type), POINTER :: print_key
2665 :
2666 8444 : CPASSERT(.NOT. ASSOCIATED(section))
2667 : CALL section_create(section, __LOCATION__, name="interpolator", &
2668 : description="controls the interpolation for the G-space term", &
2669 8444 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
2670 :
2671 8444 : NULLIFY (keyword, print_key)
2672 :
2673 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
2674 : description="the approximate inverse to use to get the starting point"// &
2675 : " for the linear solver of the spline3 methods", &
2676 : usage="kind spline3", &
2677 : default_i_val=precond_spl3_aint, &
2678 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2679 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2680 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
2681 8444 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
2682 8444 : CALL section_add_keyword(section, keyword)
2683 8444 : CALL keyword_release(keyword)
2684 :
2685 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
2686 : description="The preconditioner used"// &
2687 : " for the linear solver of the spline3 methods", &
2688 : usage="kind spline3", &
2689 : default_i_val=precond_spl3_3, &
2690 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2691 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2692 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
2693 8444 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
2694 8444 : CALL section_add_keyword(section, keyword)
2695 8444 : CALL keyword_release(keyword)
2696 :
2697 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
2698 : description="accuracy on the solution for spline3 the interpolators", &
2699 8444 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
2700 8444 : CALL section_add_keyword(section, keyword)
2701 8444 : CALL keyword_release(keyword)
2702 :
2703 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
2704 : description="accuracy on the residual for spline3 the interpolators", &
2705 8444 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
2706 8444 : CALL section_add_keyword(section, keyword)
2707 8444 : CALL keyword_release(keyword)
2708 :
2709 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
2710 : variants=(/'maxiter'/), &
2711 : description="the maximum number of iterations", &
2712 16888 : usage="max_iter 200", default_i_val=100)
2713 8444 : CALL section_add_keyword(section, keyword)
2714 8444 : CALL keyword_release(keyword)
2715 :
2716 8444 : NULLIFY (print_key)
2717 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
2718 : description="if convergence information about the linear solver"// &
2719 : " of the spline methods should be printed", &
2720 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
2721 : each_iter_values=(/10/), filename="__STD_OUT__", &
2722 8444 : add_last=add_last_numeric)
2723 8444 : CALL section_add_subsection(section, print_key)
2724 8444 : CALL section_release(print_key)
2725 :
2726 8444 : END SUBROUTINE create_gspace_interp_section
2727 :
2728 : END MODULE input_cp2k_print_dft
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