Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Utilities to set up the control types
10 : ! **************************************************************************************************
11 : MODULE cp_control_utils
12 : USE bibliography, ONLY: &
13 : Andreussi2012, Andreussi2019, Chai2025a, Dewar1977, Dewar1985, Elstner1998, Fattebert2002, &
14 : Grimme2017, Hu2007, Katbashev2025, Krack2000, Lippert1997, Lippert1999, Porezag1995, &
15 : Pracht2019, Repasky2002, Rocha2006, Schenter2008, Seifert1996, Souza2002, Stengel2009, &
16 : Stewart1989, Stewart2007, Thiel1992, Umari2002, VanVoorhis2015, VandeVondele2005a, &
17 : VandeVondele2005b, Yin2017, Zhechkov2005, cite_reference
18 : USE cell_types, ONLY: cell_transform_input_cartesian,&
19 : cell_type
20 : USE cp_control_types, ONLY: &
21 : admm_control_create, admm_control_type, ddapc_control_create, ddapc_restraint_type, &
22 : dft_control_create, dft_control_type, efield_type, expot_control_create, &
23 : maxwell_control_create, qs_control_type, rixs_control_type, tddfpt2_control_type, &
24 : xtb_control_type, xtb_reference_cli_type
25 : USE cp_files, ONLY: close_file,&
26 : open_file
27 : USE cp_log_handling, ONLY: cp_get_default_logger,&
28 : cp_logger_type
29 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
30 : cp_print_key_unit_nr
31 : USE cp_parser_methods, ONLY: parser_read_line
32 : USE cp_parser_types, ONLY: cp_parser_type,&
33 : parser_create,&
34 : parser_release,&
35 : parser_reset
36 : USE cp_spline_utils, ONLY: pw_interp
37 : USE cp_units, ONLY: cp_unit_from_cp2k,&
38 : cp_unit_to_cp2k
39 : USE eeq_input, ONLY: read_eeq_param
40 : USE force_fields_input, ONLY: read_gp_section
41 : USE input_constants, ONLY: &
42 : admm1_type, admm2_type, admmp_type, admmq_type, admms_type, constant_env, custom_env, &
43 : do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
44 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
45 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
46 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
47 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
48 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
49 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
50 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
51 : do_admm_purify_none, do_admm_purify_none_dm, do_ddapc_constraint, do_ddapc_restraint, &
52 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
53 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
54 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
55 : do_method_rm1, do_method_xtb, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, &
56 : do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, &
57 : do_se_is_slater, do_se_lr_ewald, do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, &
58 : gapw_1c_large, gapw_1c_medium, gapw_1c_orb, gapw_1c_small, gapw_1c_very_large, &
59 : gaussian_env, gfn1xtb, gfn_tblite, kg_tnadd_embed, kg_tnadd_embed_ri, no_admm_type, &
60 : numerical, ramp_env, real_time_propagation, rtp_method_bse, rtp_method_bse_linearized, &
61 : sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
62 : sccs_derivative_fft, sccs_fattebert_gygi, sccs_saa_andreussi, sic_ad, sic_eo, &
63 : sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, slater, &
64 : tblite_cli_born_kernel_auto, tblite_cli_solution_state_gsolv, tblite_cli_solvation_alpb, &
65 : tblite_cli_solvation_cpcm, tblite_cli_solvation_gb, tblite_cli_solvation_gbe, &
66 : tblite_cli_solvation_gbsa, tblite_guess_ceh, tblite_mixer_memory_inherit, &
67 : tblite_scc_mixer_auto, tblite_scc_mixer_cp2k, tblite_scc_mixer_none, &
68 : tblite_scc_mixer_tblite, tblite_solver_gvd, tblite_solver_gvr, tddfpt_dipole_length, &
69 : tddfpt_kernel_stda, use_mom_ref_user, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
70 : USE input_cp2k_check, ONLY: xc_functionals_expand
71 : USE input_cp2k_dft, ONLY: create_dft_section
72 : USE input_enumeration_types, ONLY: enum_i2c,&
73 : enumeration_type
74 : USE input_keyword_types, ONLY: keyword_get,&
75 : keyword_type
76 : USE input_section_types, ONLY: &
77 : section_get_ival, section_get_keyword, section_release, section_type, section_vals_get, &
78 : section_vals_get_subs_vals, section_vals_type, section_vals_val_get, section_vals_val_set
79 : USE kinds, ONLY: default_path_length,&
80 : default_string_length,&
81 : dp
82 : USE mathconstants, ONLY: fourpi
83 : USE pair_potential_types, ONLY: pair_potential_reallocate
84 : USE periodic_table, ONLY: get_ptable_info
85 : USE qs_cdft_utils, ONLY: read_cdft_control_section
86 : USE smeagol_control_types, ONLY: read_smeagol_control
87 : USE string_utilities, ONLY: uppercase
88 : USE util, ONLY: sort
89 : USE xas_tdp_types, ONLY: read_xas_tdp_control
90 : USE xc, ONLY: xc_uses_kinetic_energy_density,&
91 : xc_uses_norm_drho
92 : USE xc_input_constants, ONLY: xc_deriv_collocate
93 : USE xc_write_output, ONLY: xc_write
94 : #include "./base/base_uses.f90"
95 :
96 : IMPLICIT NONE
97 :
98 : PRIVATE
99 :
100 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_utils'
101 :
102 : PUBLIC :: read_dft_control, &
103 : read_rixs_control, &
104 : read_mgrid_section, &
105 : read_qs_section, &
106 : read_tddfpt2_control, &
107 : write_dft_control, &
108 : write_qs_control, &
109 : write_admm_control, &
110 : read_ddapc_section
111 : CONTAINS
112 :
113 : ! **************************************************************************************************
114 : !> \brief ...
115 : !> \param dft_control ...
116 : !> \param dft_section ...
117 : !> \param cell ...
118 : ! **************************************************************************************************
119 162576 : SUBROUTINE read_dft_control(dft_control, dft_section, cell)
120 : TYPE(dft_control_type), POINTER :: dft_control
121 : TYPE(section_vals_type), POINTER :: dft_section
122 : TYPE(cell_type), OPTIONAL, POINTER :: cell
123 :
124 : CHARACTER(len=default_path_length) :: basis_set_file_name, gauxc_model_name, &
125 : intensities_file_name, &
126 : potential_file_name
127 : CHARACTER(LEN=default_string_length), &
128 9032 : DIMENSION(:), POINTER :: tmpstringlist
129 : INTEGER :: admmtype, irep, isize, kg_tnadd_method, &
130 : method_id, nrep, xc_deriv_method_id
131 : LOGICAL :: at_end, do_hfx, do_ot, do_rpa_admm, do_rtp, exopt1, exopt2, exopt3, explicit, &
132 : is_present, l_param, local_moment_possible, native_skala_grid, not_SE, was_present
133 : REAL(KIND=dp) :: density_cut, gradient_cut, tau_cut
134 9032 : REAL(KIND=dp), DIMENSION(:), POINTER :: pol
135 : TYPE(cp_logger_type), POINTER :: logger
136 : TYPE(cp_parser_type) :: parser
137 : TYPE(section_vals_type), POINTER :: hairy_probes_section, hfx_section, kg_xc_fun_section, &
138 : kg_xc_section, maxwell_section, sccs_section, scf_section, tmp_section, xc_fun_section, &
139 : xc_gauxc_subsection, xc_section
140 :
141 9032 : was_present = .FALSE.
142 :
143 9032 : logger => cp_get_default_logger()
144 :
145 9032 : NULLIFY (kg_xc_fun_section, kg_xc_section, tmp_section, xc_fun_section, xc_section, xc_gauxc_subsection)
146 45160 : ALLOCATE (dft_control)
147 9032 : CALL dft_control_create(dft_control)
148 : ! determine wheather this is a semiempirical or DFTB run
149 : ! --> (no XC section needs to be provided)
150 9032 : not_SE = .TRUE.
151 9032 : CALL section_vals_val_get(dft_section, "QS%METHOD", i_val=method_id)
152 2526 : SELECT CASE (method_id)
153 : CASE (do_method_dftb, do_method_xtb, do_method_mndo, do_method_am1, do_method_pm3, do_method_pnnl, &
154 : do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_mndod)
155 9032 : not_SE = .FALSE.
156 : END SELECT
157 : ! Check for XC section and XC_FUNCTIONAL section
158 9032 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
159 9032 : CALL section_vals_get(xc_section, explicit=is_present)
160 9032 : IF (.NOT. is_present .AND. not_SE) THEN
161 0 : CPABORT("XC section missing.")
162 : END IF
163 9032 : IF (is_present) THEN
164 6522 : CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
165 6522 : CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
166 6522 : CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
167 : ! Perform numerical stability checks and possibly correct the issues
168 6522 : IF (density_cut <= EPSILON(0.0_dp)*100.0_dp) THEN
169 : CALL cp_warn(__LOCATION__, &
170 : "DENSITY_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
171 0 : "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
172 : END IF
173 6522 : density_cut = MAX(EPSILON(0.0_dp)*100.0_dp, density_cut)
174 6522 : IF (gradient_cut <= EPSILON(0.0_dp)*100.0_dp) THEN
175 : CALL cp_warn(__LOCATION__, &
176 : "GRADIENT_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
177 0 : "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
178 : END IF
179 6522 : gradient_cut = MAX(EPSILON(0.0_dp)*100.0_dp, gradient_cut)
180 6522 : IF (tau_cut <= EPSILON(0.0_dp)*100.0_dp) THEN
181 : CALL cp_warn(__LOCATION__, &
182 : "TAU_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
183 0 : "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
184 : END IF
185 6522 : tau_cut = MAX(EPSILON(0.0_dp)*100.0_dp, tau_cut)
186 6522 : CALL section_vals_val_set(xc_section, "density_cutoff", r_val=density_cut)
187 6522 : CALL section_vals_val_set(xc_section, "gradient_cutoff", r_val=gradient_cut)
188 6522 : CALL section_vals_val_set(xc_section, "tau_cutoff", r_val=tau_cut)
189 : END IF
190 9032 : xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
191 9032 : CALL section_vals_get(xc_fun_section, explicit=is_present)
192 9032 : IF (.NOT. is_present .AND. not_SE) THEN
193 0 : CPABORT("XC_FUNCTIONAL section missing.")
194 : END IF
195 :
196 9032 : dft_control%use_gauxc = .FALSE.
197 9032 : IF (is_present) THEN
198 6522 : xc_gauxc_subsection => section_vals_get_subs_vals(xc_fun_section, "GAUXC")
199 6522 : CALL section_vals_get(xc_gauxc_subsection, explicit=dft_control%use_gauxc)
200 : END IF
201 :
202 9032 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
203 9032 : CALL section_vals_val_get(dft_section, "UKS", l_val=dft_control%uks)
204 9032 : CALL section_vals_val_get(dft_section, "ROKS", l_val=dft_control%roks)
205 9032 : IF (dft_control%uks .OR. dft_control%roks) THEN
206 1903 : dft_control%nspins = 2
207 : ELSE
208 7129 : dft_control%nspins = 1
209 : END IF
210 :
211 9032 : dft_control%lsd = (dft_control%nspins > 1)
212 9032 : dft_control%use_kinetic_energy_density = xc_uses_kinetic_energy_density(xc_fun_section, dft_control%lsd)
213 9032 : IF (dft_control%use_gauxc) THEN
214 : native_skala_grid = .FALSE.
215 142 : CALL section_vals_val_get(xc_gauxc_subsection, "NATIVE_GRID", l_val=native_skala_grid)
216 142 : CALL section_vals_val_get(xc_gauxc_subsection, "MODEL", c_val=gauxc_model_name)
217 142 : gauxc_model_name = ADJUSTL(gauxc_model_name)
218 142 : CALL uppercase(gauxc_model_name)
219 142 : IF (native_skala_grid .OR. &
220 : (TRIM(gauxc_model_name) /= "" .AND. TRIM(gauxc_model_name) /= "NONE")) THEN
221 134 : dft_control%use_kinetic_energy_density = .TRUE.
222 : END IF
223 : END IF
224 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "KG_METHOD")
225 9032 : CALL section_vals_get(tmp_section, explicit=explicit)
226 9032 : IF (explicit) THEN
227 82 : CALL section_vals_val_get(tmp_section, "TNADD_METHOD", i_val=kg_tnadd_method)
228 82 : IF (kg_tnadd_method == kg_tnadd_embed .OR. kg_tnadd_method == kg_tnadd_embed_ri) THEN
229 64 : kg_xc_section => section_vals_get_subs_vals(tmp_section, "XC")
230 64 : kg_xc_fun_section => section_vals_get_subs_vals(kg_xc_section, "XC_FUNCTIONAL")
231 64 : CALL section_vals_get(kg_xc_fun_section, explicit=is_present)
232 64 : IF (is_present) THEN
233 : dft_control%use_kinetic_energy_density = dft_control%use_kinetic_energy_density .OR. &
234 : xc_uses_kinetic_energy_density(kg_xc_fun_section, &
235 68 : dft_control%lsd)
236 : END IF
237 : END IF
238 : END IF
239 :
240 9032 : xc_deriv_method_id = section_get_ival(xc_section, "XC_GRID%XC_DERIV")
241 : dft_control%drho_by_collocation = (xc_uses_norm_drho(xc_fun_section, dft_control%lsd) &
242 9032 : .AND. (xc_deriv_method_id == xc_deriv_collocate))
243 9032 : IF (dft_control%drho_by_collocation) THEN
244 0 : CPABORT("derivatives by collocation not implemented")
245 : END IF
246 :
247 : ! Automatic auxiliary basis set generation
248 9032 : CALL section_vals_val_get(dft_section, "AUTO_BASIS", n_rep_val=nrep)
249 18064 : DO irep = 1, nrep
250 9032 : CALL section_vals_val_get(dft_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
251 18064 : IF (SIZE(tmpstringlist) == 2) THEN
252 9032 : CALL uppercase(tmpstringlist(2))
253 17908 : SELECT CASE (tmpstringlist(2))
254 : CASE ("X")
255 8876 : SELECT CASE (tmpstringlist(1))
256 : CASE ("X")
257 : ! Do nothing
258 : CASE DEFAULT
259 : CALL cp_abort(__LOCATION__, &
260 : "AUTO_BASIS: the size <X> is invalid for the "// &
261 : "type <"//TRIM(ADJUSTL(tmpstringlist(1)))//">; "// &
262 : "use one of SMALL, MEDIUM, LARGE, HUGE for "// &
263 : "the size. The syntax AUTO_BASIS X X is a "// &
264 : "reserved case for using NO automatically "// &
265 8876 : "generated basis sets.")
266 : END SELECT
267 : CASE ("SMALL")
268 54 : isize = 0
269 : CASE ("MEDIUM")
270 54 : isize = 1
271 : CASE ("LARGE")
272 0 : isize = 2
273 : CASE ("HUGE")
274 8 : isize = 3
275 : CASE DEFAULT
276 9032 : CPWARN("Unknown basis size in AUTO_BASIS keyword:"//TRIM(tmpstringlist(1)))
277 : END SELECT
278 : !
279 9034 : SELECT CASE (tmpstringlist(1))
280 : CASE ("X")
281 : CASE ("RI_AUX")
282 2 : dft_control%auto_basis_ri_aux = isize
283 : CASE ("AUX_FIT")
284 0 : dft_control%auto_basis_aux_fit = isize
285 : CASE ("LRI_AUX")
286 0 : dft_control%auto_basis_lri_aux = isize
287 : CASE ("P_LRI_AUX")
288 0 : dft_control%auto_basis_p_lri_aux = isize
289 : CASE ("RI_HXC")
290 0 : dft_control%auto_basis_ri_hxc = isize
291 : CASE ("RI_XAS")
292 64 : dft_control%auto_basis_ri_xas = isize
293 : CASE ("RI_HFX")
294 90 : dft_control%auto_basis_ri_hfx = isize
295 : CASE DEFAULT
296 9032 : CPWARN("Unknown basis type in AUTO_BASIS keyword:"//TRIM(tmpstringlist(1)))
297 : END SELECT
298 : ELSE
299 : CALL cp_abort(__LOCATION__, &
300 0 : "AUTO_BASIS keyword in &DFT section has a wrong number of arguments.")
301 : END IF
302 : END DO
303 :
304 : !! check if we do wavefunction fitting
305 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD")
306 9032 : CALL section_vals_get(tmp_section, explicit=is_present)
307 : !
308 9032 : hfx_section => section_vals_get_subs_vals(xc_section, "HF")
309 9032 : CALL section_vals_get(hfx_section, explicit=do_hfx)
310 9032 : CALL section_vals_val_get(xc_section, "WF_CORRELATION%RI_RPA%ADMM", l_val=do_rpa_admm)
311 9032 : is_present = is_present .AND. (do_hfx .OR. do_rpa_admm)
312 : !
313 9032 : dft_control%do_admm = is_present
314 9032 : dft_control%do_admm_mo = .FALSE.
315 9032 : dft_control%do_admm_dm = .FALSE.
316 9032 : IF (is_present) THEN
317 : do_ot = .FALSE.
318 524 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=do_ot)
319 524 : CALL admm_control_create(dft_control%admm_control)
320 :
321 524 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_TYPE", i_val=admmtype)
322 524 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", explicit=exopt1)
323 524 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", explicit=exopt2)
324 524 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", explicit=exopt3)
325 524 : dft_control%admm_control%admm_type = admmtype
326 506 : SELECT CASE (admmtype)
327 : CASE (no_admm_type)
328 506 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
329 506 : dft_control%admm_control%purification_method = method_id
330 506 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", i_val=method_id)
331 506 : dft_control%admm_control%method = method_id
332 506 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", i_val=method_id)
333 506 : dft_control%admm_control%scaling_model = method_id
334 : CASE (admm1_type)
335 : ! METHOD BASIS_PROJECTION
336 : ! ADMM_PURIFICATION_METHOD choose
337 : ! EXCH_SCALING_MODEL NONE
338 4 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
339 4 : dft_control%admm_control%purification_method = method_id
340 4 : dft_control%admm_control%method = do_admm_basis_projection
341 4 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
342 : CASE (admm2_type)
343 : ! METHOD BASIS_PROJECTION
344 : ! ADMM_PURIFICATION_METHOD NONE
345 : ! EXCH_SCALING_MODEL NONE
346 2 : dft_control%admm_control%purification_method = do_admm_purify_none
347 2 : dft_control%admm_control%method = do_admm_basis_projection
348 2 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
349 : CASE (admms_type)
350 : ! ADMM_PURIFICATION_METHOD NONE
351 : ! METHOD CHARGE_CONSTRAINED_PROJECTION
352 : ! EXCH_SCALING_MODEL MERLOT
353 8 : dft_control%admm_control%purification_method = do_admm_purify_none
354 8 : dft_control%admm_control%method = do_admm_charge_constrained_projection
355 8 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
356 : CASE (admmp_type)
357 : ! ADMM_PURIFICATION_METHOD NONE
358 : ! METHOD BASIS_PROJECTION
359 : ! EXCH_SCALING_MODEL MERLOT
360 2 : dft_control%admm_control%purification_method = do_admm_purify_none
361 2 : dft_control%admm_control%method = do_admm_basis_projection
362 2 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
363 : CASE (admmq_type)
364 : ! ADMM_PURIFICATION_METHOD NONE
365 : ! METHOD CHARGE_CONSTRAINED_PROJECTION
366 : ! EXCH_SCALING_MODEL NONE
367 2 : dft_control%admm_control%purification_method = do_admm_purify_none
368 2 : dft_control%admm_control%method = do_admm_charge_constrained_projection
369 2 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
370 : CASE DEFAULT
371 : CALL cp_abort(__LOCATION__, &
372 524 : "ADMM_TYPE keyword in &AUXILIARY_DENSITY_MATRIX_METHOD section has a wrong value.")
373 : END SELECT
374 :
375 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EPS_FILTER", &
376 524 : r_val=dft_control%admm_control%eps_filter)
377 :
378 524 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_CORRECTION_FUNC", i_val=method_id)
379 524 : dft_control%admm_control%aux_exch_func = method_id
380 :
381 : ! parameters for X functional
382 524 : dft_control%admm_control%aux_exch_func_param = .FALSE.
383 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A1", explicit=explicit, &
384 524 : r_val=dft_control%admm_control%aux_x_param(1))
385 524 : IF (explicit) dft_control%admm_control%aux_exch_func_param = .TRUE.
386 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A2", explicit=explicit, &
387 524 : r_val=dft_control%admm_control%aux_x_param(2))
388 524 : IF (explicit) dft_control%admm_control%aux_exch_func_param = .TRUE.
389 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_GAMMA", explicit=explicit, &
390 524 : r_val=dft_control%admm_control%aux_x_param(3))
391 524 : IF (explicit) dft_control%admm_control%aux_exch_func_param = .TRUE.
392 :
393 524 : CALL read_admm_block_list(dft_control%admm_control, dft_section)
394 :
395 : ! check for double assignments
396 2 : SELECT CASE (admmtype)
397 : CASE (admm2_type)
398 2 : IF (exopt2) CALL cp_warn(__LOCATION__, &
399 0 : "Value of ADMM_PURIFICATION_METHOD keyword will be overwritten with ADMM_TYPE selections.")
400 2 : IF (exopt3) CALL cp_warn(__LOCATION__, &
401 0 : "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
402 : CASE (admm1_type, admms_type, admmp_type, admmq_type)
403 16 : IF (exopt1) CALL cp_warn(__LOCATION__, &
404 2 : "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
405 16 : IF (exopt2) CALL cp_warn(__LOCATION__, &
406 2 : "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
407 16 : IF (exopt3) CALL cp_warn(__LOCATION__, &
408 524 : "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
409 : END SELECT
410 :
411 : ! In the case of charge-constrained projection (e.g. according to Merlot),
412 : ! there is no purification needed and hence, do_admm_purify_none has to be set.
413 :
414 : IF ((dft_control%admm_control%method == do_admm_blocking_purify_full .OR. &
415 : dft_control%admm_control%method == do_admm_blocked_projection) &
416 524 : .AND. dft_control%admm_control%scaling_model == do_admm_exch_scaling_merlot) THEN
417 0 : CPABORT("ADMM: Blocking and Merlot scaling are mutually exclusive.")
418 : END IF
419 :
420 524 : IF (dft_control%admm_control%method == do_admm_charge_constrained_projection .AND. &
421 : dft_control%admm_control%purification_method /= do_admm_purify_none) THEN
422 : CALL cp_abort(__LOCATION__, &
423 : "ADMM: In the case of METHOD=CHARGE_CONSTRAINED_PROJECTION, "// &
424 0 : "ADMM_PURIFICATION_METHOD=NONE has to be set.")
425 : END IF
426 :
427 524 : IF (dft_control%admm_control%purification_method == do_admm_purify_mo_diag .OR. &
428 : dft_control%admm_control%purification_method == do_admm_purify_mo_no_diag) THEN
429 62 : IF (dft_control%admm_control%method /= do_admm_basis_projection) THEN
430 0 : CPABORT("ADMM: Chosen purification requires BASIS_PROJECTION")
431 : END IF
432 :
433 62 : IF (.NOT. do_ot) CPABORT("ADMM: MO-based purification requires OT.")
434 : END IF
435 :
436 524 : IF (dft_control%admm_control%purification_method == do_admm_purify_none_dm .OR. &
437 : dft_control%admm_control%purification_method == do_admm_purify_mcweeny) THEN
438 14 : dft_control%do_admm_dm = .TRUE.
439 : ELSE
440 510 : dft_control%do_admm_mo = .TRUE.
441 : END IF
442 : END IF
443 :
444 : ! Set restricted to true, if both OT and ROKS are requested
445 : !MK in principle dft_control%restricted could be dropped completely like the
446 : !MK input key by using only dft_control%roks now
447 9032 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=l_param)
448 9032 : dft_control%restricted = (dft_control%roks .AND. l_param)
449 :
450 9032 : CALL section_vals_val_get(dft_section, "CHARGE", i_val=dft_control%charge)
451 9032 : CALL section_vals_val_get(dft_section, "MULTIPLICITY", i_val=dft_control%multiplicity)
452 9032 : CALL section_vals_val_get(dft_section, "RELAX_MULTIPLICITY", r_val=dft_control%relax_multiplicity)
453 9032 : IF (dft_control%relax_multiplicity > 0.0_dp) THEN
454 10 : IF (.NOT. dft_control%uks) THEN
455 : CALL cp_abort(__LOCATION__, "The option RELAX_MULTIPLICITY is only valid for "// &
456 0 : "unrestricted Kohn-Sham (UKS) calculations")
457 : END IF
458 : END IF
459 :
460 : !Read the HAIR PROBES input section if present
461 9032 : hairy_probes_section => section_vals_get_subs_vals(dft_section, "HAIRY_PROBES")
462 9032 : CALL section_vals_get(hairy_probes_section, n_repetition=nrep, explicit=is_present)
463 :
464 9032 : IF (is_present) THEN
465 4 : dft_control%hairy_probes = .TRUE.
466 20 : ALLOCATE (dft_control%probe(nrep))
467 4 : CALL read_hairy_probes_sections(dft_control, hairy_probes_section)
468 : END IF
469 :
470 : ! check for the presence of the low spin roks section
471 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "LOW_SPIN_ROKS")
472 9032 : CALL section_vals_get(tmp_section, explicit=dft_control%low_spin_roks)
473 :
474 9032 : dft_control%sic_method_id = sic_none
475 9032 : dft_control%sic_scaling_a = 1.0_dp
476 9032 : dft_control%sic_scaling_b = 1.0_dp
477 :
478 : ! DFT+U
479 9032 : dft_control%dft_plus_u = .FALSE.
480 9032 : CALL section_vals_val_get(dft_section, "PLUS_U_METHOD", i_val=method_id)
481 9032 : dft_control%plus_u_method_id = method_id
482 :
483 : ! Minimum tracking linear response U and J
484 9032 : CALL section_vals_val_get(dft_section, "EPS_U_J_LOOP", r_val=dft_control%eps_u_j_loop)
485 9032 : CALL section_vals_val_get(dft_section, "MAX_MTLR_LOOP", i_val=dft_control%max_mtlr_iter)
486 :
487 : ! Smearing in use
488 9032 : dft_control%smear = .FALSE.
489 :
490 : ! Surface dipole correction
491 9032 : dft_control%correct_surf_dip = .FALSE.
492 9032 : CALL section_vals_val_get(dft_section, "SURFACE_DIPOLE_CORRECTION", l_val=dft_control%correct_surf_dip)
493 9032 : CALL section_vals_val_get(dft_section, "SURF_DIP_DIR", i_val=dft_control%dir_surf_dip)
494 9032 : dft_control%pos_dir_surf_dip = -1.0_dp
495 9032 : CALL section_vals_val_get(dft_section, "SURF_DIP_POS", r_val=dft_control%pos_dir_surf_dip)
496 : ! another logical variable, surf_dip_correct_switch, is introduced for
497 : ! implementation of "SURF_DIP_SWITCH" [SGh]
498 9032 : dft_control%switch_surf_dip = .FALSE.
499 9032 : dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
500 9032 : CALL section_vals_val_get(dft_section, "SURF_DIP_SWITCH", l_val=dft_control%switch_surf_dip)
501 9032 : dft_control%correct_el_density_dip = .FALSE.
502 9032 : CALL section_vals_val_get(dft_section, "CORE_CORR_DIP", l_val=dft_control%correct_el_density_dip)
503 9032 : IF (dft_control%correct_el_density_dip) THEN
504 4 : IF (dft_control%correct_surf_dip) THEN
505 : ! Do nothing, move on
506 : ELSE
507 0 : dft_control%correct_el_density_dip = .FALSE.
508 0 : CPWARN("CORE_CORR_DIP keyword is activated only if SURFACE_DIPOLE_CORRECTION is TRUE")
509 : END IF
510 : END IF
511 :
512 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
513 9032 : c_val=basis_set_file_name)
514 : CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
515 9032 : c_val=potential_file_name)
516 :
517 : ! Read the input section
518 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "sic")
519 : CALL section_vals_val_get(tmp_section, "SIC_METHOD", &
520 9032 : i_val=dft_control%sic_method_id)
521 : CALL section_vals_val_get(tmp_section, "ORBITAL_SET", &
522 9032 : i_val=dft_control%sic_list_id)
523 : CALL section_vals_val_get(tmp_section, "SIC_SCALING_A", &
524 9032 : r_val=dft_control%sic_scaling_a)
525 : CALL section_vals_val_get(tmp_section, "SIC_SCALING_B", &
526 9032 : r_val=dft_control%sic_scaling_b)
527 :
528 9032 : do_rtp = .FALSE.
529 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
530 9032 : CALL section_vals_get(tmp_section, explicit=is_present)
531 9032 : IF (is_present) THEN
532 324 : CALL read_rtp_section(dft_control, tmp_section)
533 324 : do_rtp = .TRUE.
534 : END IF
535 :
536 : ! Read the input section
537 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "XAS")
538 9032 : CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_calculation)
539 9032 : IF (dft_control%do_xas_calculation) THEN
540 : ! Override with section parameter
541 : CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
542 42 : l_val=dft_control%do_xas_calculation)
543 : END IF
544 :
545 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "XAS_TDP")
546 9032 : CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_tdp_calculation)
547 9032 : IF (dft_control%do_xas_tdp_calculation) THEN
548 : ! Override with section parameter
549 : CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
550 52 : l_val=dft_control%do_xas_tdp_calculation)
551 : END IF
552 :
553 : ! Read the finite field input section
554 9032 : dft_control%apply_efield = .FALSE.
555 9032 : dft_control%apply_efield_field = .FALSE. !this is for RTP
556 9032 : dft_control%apply_vector_potential = .FALSE. !this is for RTP
557 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "EFIELD")
558 9032 : CALL section_vals_get(tmp_section, n_repetition=nrep, explicit=is_present)
559 9032 : IF (is_present) THEN
560 1368 : ALLOCATE (dft_control%efield_fields(nrep))
561 342 : CALL read_efield_sections(dft_control, tmp_section, cell)
562 342 : IF (do_rtp) THEN
563 30 : IF (.NOT. dft_control%rtp_control%velocity_gauge) THEN
564 20 : dft_control%apply_efield_field = .TRUE.
565 : ELSE
566 10 : dft_control%apply_vector_potential = .TRUE.
567 : ! Use this input value of vector potential to (re)start RTP
568 40 : dft_control%rtp_control%vec_pot = dft_control%efield_fields(1)%efield%vec_pot_initial
569 : END IF
570 : ELSE
571 312 : dft_control%apply_efield = .TRUE.
572 312 : CPASSERT(nrep == 1)
573 : END IF
574 : END IF
575 :
576 : ! Now, can try to guess polarisation in rtp
577 9032 : IF (do_rtp) THEN
578 : ! tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION%PRINT%POLARIZABILITY")
579 : ! CALL section_vals_get(tmp_section, explicit=is_present)
580 : local_moment_possible = (dft_control%rtp_control%rtp_method == rtp_method_bse .OR. &
581 : dft_control%rtp_control%rtp_method == rtp_method_bse_linearized) .OR. &
582 324 : ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
583 90 : IF (local_moment_possible .AND. (.NOT. ASSOCIATED(dft_control%rtp_control%print_pol_elements))) THEN
584 90 : tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
585 : CALL guess_pol_elements(dft_control, &
586 90 : dft_control%rtp_control%print_pol_elements)
587 : END IF
588 : END IF
589 :
590 : ! Read the finite field input section for periodic fields
591 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "PERIODIC_EFIELD")
592 9032 : CALL section_vals_get(tmp_section, explicit=dft_control%apply_period_efield)
593 9032 : IF (dft_control%apply_period_efield) THEN
594 532 : ALLOCATE (dft_control%period_efield)
595 76 : CALL section_vals_val_get(tmp_section, "POLARISATION", r_vals=pol)
596 532 : dft_control%period_efield%polarisation(1:3) = pol(1:3)
597 76 : IF (PRESENT(cell)) THEN
598 76 : IF (ASSOCIATED(cell)) THEN
599 76 : CALL cell_transform_input_cartesian(cell, dft_control%period_efield%polarisation(1:3))
600 : END IF
601 : END IF
602 76 : CALL section_vals_val_get(tmp_section, "D_FILTER", r_vals=pol)
603 532 : dft_control%period_efield%d_filter(1:3) = pol(1:3)
604 76 : IF (PRESENT(cell)) THEN
605 76 : IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, dft_control%period_efield%d_filter(1:3))
606 : END IF
607 : CALL section_vals_val_get(tmp_section, "INTENSITY", &
608 76 : r_val=dft_control%period_efield%strength)
609 76 : dft_control%period_efield%displacement_field = .FALSE.
610 : CALL section_vals_val_get(tmp_section, "DISPLACEMENT_FIELD", &
611 76 : l_val=dft_control%period_efield%displacement_field)
612 :
613 76 : CALL section_vals_val_get(tmp_section, "INTENSITY_LIST", r_vals=pol)
614 :
615 76 : CALL section_vals_val_get(tmp_section, "INTENSITIES_FILE_NAME", c_val=intensities_file_name)
616 :
617 76 : IF (SIZE(pol) > 1 .OR. pol(1) /= 0.0_dp) THEN
618 : ! if INTENSITY_LIST is present, INTENSITY and INTENSITIES_FILE_NAME must not be present
619 2 : IF (dft_control%period_efield%strength /= 0.0_dp .OR. intensities_file_name /= "") THEN
620 : CALL cp_abort(__LOCATION__, "[PERIODIC FIELD] Only one of INTENSITY, INTENSITY_LIST "// &
621 0 : "or INTENSITIES_FILE_NAME can be specified.")
622 : END IF
623 :
624 6 : ALLOCATE (dft_control%period_efield%strength_list(SIZE(pol)))
625 50 : dft_control%period_efield%strength_list(1:SIZE(pol)) = pol(1:SIZE(pol))
626 : END IF
627 :
628 76 : IF (intensities_file_name /= "") THEN
629 : ! if INTENSITIES_FILE_NAME is present, INTENSITY must not be present
630 2 : IF (dft_control%period_efield%strength /= 0.0_dp) THEN
631 : CALL cp_abort(__LOCATION__, "[PERIODIC FIELD] Only one of INTENSITY, INTENSITY_LIST "// &
632 0 : "or INTENSITIES_FILE_NAME can be specified.")
633 : END IF
634 :
635 2 : CALL parser_create(parser, intensities_file_name)
636 :
637 2 : nrep = 0
638 24 : DO WHILE (.TRUE.)
639 26 : CALL parser_read_line(parser, 1, at_end)
640 26 : IF (at_end) EXIT
641 24 : nrep = nrep + 1
642 : END DO
643 :
644 2 : IF (nrep == 0) THEN
645 0 : CPABORT("[PERIODIC FIELD] No intensities found in INTENSITIES_FILE_NAME")
646 : END IF
647 :
648 6 : ALLOCATE (dft_control%period_efield%strength_list(nrep))
649 :
650 2 : CALL parser_reset(parser)
651 26 : DO irep = 1, nrep
652 24 : CALL parser_read_line(parser, 1)
653 26 : READ (parser%input_line, *) dft_control%period_efield%strength_list(irep)
654 : END DO
655 :
656 4 : CALL parser_release(parser)
657 : END IF
658 :
659 : CALL section_vals_val_get(tmp_section, "START_FRAME", &
660 76 : i_val=dft_control%period_efield%start_frame)
661 : CALL section_vals_val_get(tmp_section, "END_FRAME", &
662 76 : i_val=dft_control%period_efield%end_frame)
663 :
664 76 : IF (dft_control%period_efield%end_frame /= -1) THEN
665 : ! check if valid bounds are given
666 : ! if an end frame is given, the number of active frames must be a
667 : ! multiple of the number of intensities
668 4 : IF (dft_control%period_efield%start_frame > dft_control%period_efield%end_frame) THEN
669 0 : CPABORT("[PERIODIC FIELD] START_FRAME > END_FRAME")
670 4 : ELSE IF (dft_control%period_efield%start_frame < 1) THEN
671 0 : CPABORT("[PERIODIC FIELD] START_FRAME < 1")
672 4 : ELSE IF (MOD(dft_control%period_efield%end_frame - &
673 : dft_control%period_efield%start_frame + 1, SIZE(pol)) /= 0) THEN
674 : CALL cp_abort(__LOCATION__, &
675 0 : "[PERIODIC FIELD] Number of active frames must be a multiple of the number of intensities")
676 : END IF
677 : END IF
678 :
679 : ! periodic fields don't work with RTP
680 76 : IF (do_rtp) THEN
681 : CALL cp_abort(__LOCATION__, &
682 : "Periodic efield cannot be used with RTP. When restarting a "// &
683 : "run with periodic efield, set RESTART_RTP under &EXT_RESTART "// &
684 0 : "section to .FALSE. explicitly if RESTART_DEFAULT is .TRUE.")
685 : END IF
686 76 : IF (dft_control%period_efield%displacement_field) THEN
687 16 : CALL cite_reference(Stengel2009)
688 : ELSE
689 60 : CALL cite_reference(Souza2002)
690 60 : CALL cite_reference(Umari2002)
691 : END IF
692 : END IF
693 :
694 : ! Read the external potential input section
695 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_POTENTIAL")
696 9032 : CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_potential)
697 9032 : IF (dft_control%apply_external_potential) THEN
698 16 : CALL expot_control_create(dft_control%expot_control)
699 : CALL section_vals_val_get(tmp_section, "READ_FROM_CUBE", &
700 16 : l_val=dft_control%expot_control%read_from_cube)
701 : CALL section_vals_val_get(tmp_section, "STATIC", &
702 16 : l_val=dft_control%expot_control%static)
703 : CALL section_vals_val_get(tmp_section, "SCALING_FACTOR", &
704 16 : r_val=dft_control%expot_control%scaling_factor)
705 : ! External potential using Maxwell equation
706 16 : maxwell_section => section_vals_get_subs_vals(tmp_section, "MAXWELL")
707 16 : CALL section_vals_get(maxwell_section, explicit=is_present)
708 16 : IF (is_present) THEN
709 0 : dft_control%expot_control%maxwell_solver = .TRUE.
710 0 : CALL maxwell_control_create(dft_control%maxwell_control)
711 : ! read the input values from Maxwell section
712 : CALL section_vals_val_get(maxwell_section, "TEST_REAL", &
713 0 : r_val=dft_control%maxwell_control%real_test)
714 : CALL section_vals_val_get(maxwell_section, "TEST_INTEGER", &
715 0 : i_val=dft_control%maxwell_control%int_test)
716 : CALL section_vals_val_get(maxwell_section, "TEST_LOGICAL", &
717 0 : l_val=dft_control%maxwell_control%log_test)
718 : ELSE
719 16 : dft_control%expot_control%maxwell_solver = .FALSE.
720 : END IF
721 : END IF
722 :
723 : ! Read the SCCS input section if present
724 9032 : sccs_section => section_vals_get_subs_vals(dft_section, "SCCS")
725 9032 : CALL section_vals_get(sccs_section, explicit=is_present)
726 9032 : IF (is_present) THEN
727 : ! Check section parameter if SCCS is activated
728 : CALL section_vals_val_get(sccs_section, "_SECTION_PARAMETERS_", &
729 12 : l_val=dft_control%do_sccs)
730 12 : IF (dft_control%do_sccs) THEN
731 12 : ALLOCATE (dft_control%sccs_control)
732 : CALL section_vals_val_get(sccs_section, "RELATIVE_PERMITTIVITY", &
733 12 : r_val=dft_control%sccs_control%epsilon_solvent)
734 : CALL section_vals_val_get(sccs_section, "ALPHA", &
735 12 : r_val=dft_control%sccs_control%alpha_solvent)
736 : CALL section_vals_val_get(sccs_section, "BETA", &
737 12 : r_val=dft_control%sccs_control%beta_solvent)
738 : CALL section_vals_val_get(sccs_section, "DELTA_RHO", &
739 12 : r_val=dft_control%sccs_control%delta_rho)
740 : CALL section_vals_val_get(sccs_section, "DERIVATIVE_METHOD", &
741 12 : i_val=dft_control%sccs_control%derivative_method)
742 : CALL section_vals_val_get(sccs_section, "METHOD", &
743 12 : i_val=dft_control%sccs_control%method_id)
744 : CALL section_vals_val_get(sccs_section, "EPS_SCCS", &
745 12 : r_val=dft_control%sccs_control%eps_sccs)
746 : CALL section_vals_val_get(sccs_section, "EPS_SCF", &
747 12 : r_val=dft_control%sccs_control%eps_scf)
748 : CALL section_vals_val_get(sccs_section, "GAMMA", &
749 12 : r_val=dft_control%sccs_control%gamma_solvent)
750 : CALL section_vals_val_get(sccs_section, "MAX_ITER", &
751 12 : i_val=dft_control%sccs_control%max_iter)
752 : CALL section_vals_val_get(sccs_section, "MIXING", &
753 12 : r_val=dft_control%sccs_control%mixing)
754 22 : SELECT CASE (dft_control%sccs_control%method_id)
755 : CASE (sccs_andreussi)
756 10 : tmp_section => section_vals_get_subs_vals(sccs_section, "ANDREUSSI")
757 : CALL section_vals_val_get(tmp_section, "RHO_MAX", &
758 10 : r_val=dft_control%sccs_control%rho_max)
759 : CALL section_vals_val_get(tmp_section, "RHO_MIN", &
760 10 : r_val=dft_control%sccs_control%rho_min)
761 10 : IF (dft_control%sccs_control%rho_max < dft_control%sccs_control%rho_min) THEN
762 : CALL cp_abort(__LOCATION__, &
763 : "The SCCS parameter RHO_MAX is smaller than RHO_MIN. "// &
764 0 : "Please, check your input!")
765 : END IF
766 10 : CALL cite_reference(Andreussi2012)
767 : CASE (sccs_fattebert_gygi)
768 2 : tmp_section => section_vals_get_subs_vals(sccs_section, "FATTEBERT-GYGI")
769 : CALL section_vals_val_get(tmp_section, "BETA", &
770 2 : r_val=dft_control%sccs_control%beta)
771 2 : IF (dft_control%sccs_control%beta < 0.5_dp) THEN
772 : CALL cp_abort(__LOCATION__, &
773 : "A value smaller than 0.5 for the SCCS parameter beta "// &
774 0 : "causes numerical problems. Please, check your input!")
775 : END IF
776 : CALL section_vals_val_get(tmp_section, "RHO_ZERO", &
777 2 : r_val=dft_control%sccs_control%rho_zero)
778 2 : CALL cite_reference(Fattebert2002)
779 : CASE (sccs_saa_andreussi)
780 0 : tmp_section => section_vals_get_subs_vals(sccs_section, "SAA_ANDREUSSI")
781 0 : CALL section_vals_get(tmp_section, explicit=is_present)
782 0 : IF (.NOT. is_present) THEN
783 : CALL cp_abort(__LOCATION__, &
784 : "SCCS method SAA_ANDREUSSI requires the "// &
785 0 : "SAA_ANDREUSSI section.")
786 : END IF
787 0 : IF (.NOT. ALL(cell%perd == 1)) THEN
788 : CALL cp_abort(__LOCATION__, &
789 : "SCCS method SAA_ANDREUSSI is only implemented for "// &
790 0 : "3D periodic calculations.")
791 : END IF
792 : CALL section_vals_val_get(tmp_section, "RHO_MAX", &
793 0 : r_val=dft_control%sccs_control%rho_max)
794 : CALL section_vals_val_get(tmp_section, "RHO_MIN", &
795 0 : r_val=dft_control%sccs_control%rho_min)
796 0 : IF (dft_control%sccs_control%rho_max < dft_control%sccs_control%rho_min) THEN
797 : CALL cp_abort(__LOCATION__, &
798 : "The SCCS parameter RHO_MAX is smaller than RHO_MIN. "// &
799 0 : "Please, check your input!")
800 : END IF
801 : CALL section_vals_val_get(tmp_section, "F0", &
802 0 : r_val=dft_control%sccs_control%f0)
803 : CALL section_vals_val_get(tmp_section, "DELTA_ETA", &
804 0 : r_val=dft_control%sccs_control%delta_eta)
805 : CALL section_vals_val_get(tmp_section, "DELTA_ZETA", &
806 0 : r_val=dft_control%sccs_control%delta_zeta)
807 : CALL section_vals_val_get(tmp_section, "R_SOLV", &
808 0 : r_val=dft_control%sccs_control%r_solv)
809 : CALL section_vals_val_get(tmp_section, "ALPHA_ZETA", &
810 0 : r_val=dft_control%sccs_control%alpha_zeta)
811 0 : CALL cite_reference(Andreussi2019)
812 0 : CALL cite_reference(Chai2025a)
813 : CASE DEFAULT
814 12 : CPABORT("Invalid SCCS model specified. Please, check your input!")
815 : END SELECT
816 12 : CALL cite_reference(Yin2017)
817 : END IF
818 : END IF
819 :
820 : ! Read the planar counter charge section
821 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "PLANAR_COUNTER_CHARGE")
822 9032 : CALL section_vals_get(tmp_section, explicit=is_present)
823 9032 : IF (is_present) THEN
824 : ! Check section parameter if planar counter charge is activated
825 : CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
826 6 : l_val=dft_control%do_pcc)
827 6 : IF (dft_control%do_pcc) THEN
828 6 : ALLOCATE (dft_control%pcc_control)
829 : CALL section_vals_val_get(tmp_section, "DIST_EDGE", &
830 6 : r_val=dft_control%pcc_control%dist_edge)
831 : CALL section_vals_val_get(tmp_section, "GAU_C", &
832 6 : r_val=dft_control%pcc_control%gau_c)
833 : CALL section_vals_val_get(tmp_section, "PARALLEL_PLANE", &
834 6 : i_val=dft_control%pcc_control%surf_normal)
835 : END IF
836 : END IF
837 :
838 : ! Read the planar averaged Hartree potential section
839 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "PLANAR_AVERAGED_V_HARTREE")
840 9032 : CALL section_vals_get(tmp_section, explicit=is_present)
841 9032 : IF (is_present) THEN
842 : ! Check section parameter if the planar-averaged potential is activated
843 : CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
844 2 : l_val=dft_control%do_paep)
845 2 : IF (dft_control%do_paep) THEN
846 2 : ALLOCATE (dft_control%paep_control)
847 : CALL section_vals_val_get(tmp_section, "PARALLEL_PLANE", &
848 2 : i_val=dft_control%paep_control%surf_normal)
849 : END IF
850 : END IF
851 :
852 : ! ZMP added input sections
853 : ! Read the external density input section
854 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_DENSITY")
855 9032 : CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_density)
856 :
857 : ! Read the external vxc input section
858 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_VXC")
859 9032 : CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_vxc)
860 :
861 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "LOCALIZE")
862 9032 : CALL section_vals_val_get(tmp_section, "EACH", i_val=dft_control%localize_each)
863 :
864 : ! SMEAGOL interface
865 9032 : tmp_section => section_vals_get_subs_vals(dft_section, "SMEAGOL")
866 9032 : CALL read_smeagol_control(dft_control%smeagol_control, tmp_section)
867 :
868 27096 : END SUBROUTINE read_dft_control
869 :
870 : ! **************************************************************************************************
871 : !> \brief Reads the input and stores in the rixs_control_type
872 : !> \param rixs_control ...
873 : !> \param rixs_section ...
874 : !> \param qs_control ...
875 : ! **************************************************************************************************
876 32 : SUBROUTINE read_rixs_control(rixs_control, rixs_section, qs_control)
877 : TYPE(rixs_control_type), POINTER :: rixs_control
878 : TYPE(section_vals_type), POINTER :: rixs_section
879 : TYPE(qs_control_type), POINTER :: qs_control
880 :
881 : TYPE(section_vals_type), POINTER :: td_section, xas_section
882 :
883 32 : CALL section_vals_val_get(rixs_section, "_SECTION_PARAMETERS_", l_val=rixs_control%enabled)
884 :
885 32 : CALL section_vals_val_get(rixs_section, "CORE_STATES", i_val=rixs_control%core_states)
886 32 : CALL section_vals_val_get(rixs_section, "VALENCE_STATES", i_val=rixs_control%valence_states)
887 :
888 32 : td_section => section_vals_get_subs_vals(rixs_section, "TDDFPT")
889 32 : CALL read_tddfpt2_control(rixs_control%tddfpt2_control, td_section, qs_control)
890 :
891 32 : xas_section => section_vals_get_subs_vals(rixs_section, "XAS_TDP")
892 32 : CALL read_xas_tdp_control(rixs_control%xas_tdp_control, xas_section)
893 :
894 32 : END SUBROUTINE read_rixs_control
895 :
896 : ! **************************************************************************************************
897 : !> \brief ...
898 : !> \param qs_control ...
899 : !> \param dft_section ...
900 : ! **************************************************************************************************
901 9032 : SUBROUTINE read_mgrid_section(qs_control, dft_section)
902 :
903 : TYPE(qs_control_type), INTENT(INOUT) :: qs_control
904 : TYPE(section_vals_type), POINTER :: dft_section
905 :
906 : CHARACTER(len=*), PARAMETER :: routineN = 'read_mgrid_section'
907 :
908 : INTEGER :: handle, igrid_level, interp_kind, &
909 : ngrid_level
910 : LOGICAL :: explicit, multigrid_set
911 : REAL(dp) :: cutoff
912 9032 : REAL(dp), DIMENSION(:), POINTER :: cutofflist
913 : TYPE(section_vals_type), POINTER :: interp_section, mgrid_section
914 :
915 9032 : CALL timeset(routineN, handle)
916 :
917 9032 : NULLIFY (interp_section, mgrid_section, cutofflist)
918 9032 : mgrid_section => section_vals_get_subs_vals(dft_section, "MGRID")
919 9032 : interp_section => section_vals_get_subs_vals(mgrid_section, "INTERPOLATOR")
920 :
921 9032 : CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=ngrid_level)
922 9032 : CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set)
923 9032 : CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=cutoff)
924 9032 : CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", r_val=qs_control%progression_factor)
925 9032 : CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=qs_control%commensurate_mgrids)
926 9032 : CALL section_vals_val_get(interp_section, "KIND", i_val=interp_kind)
927 9032 : IF (interp_kind /= pw_interp) qs_control%commensurate_mgrids = .TRUE.
928 9032 : CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=qs_control%realspace_mgrids)
929 9032 : CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=qs_control%relative_cutoff)
930 : CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
931 9032 : l_val=qs_control%skip_load_balance_distributed)
932 :
933 : ! For SE and DFTB possibly override with new defaults
934 9032 : IF (qs_control%semi_empirical .OR. qs_control%dftb .OR. qs_control%xtb) THEN
935 2526 : ngrid_level = 1
936 2526 : multigrid_set = .FALSE.
937 : ! Override default cutoff value unless user specified an explicit argument..
938 2526 : CALL section_vals_val_get(mgrid_section, "CUTOFF", explicit=explicit, r_val=cutoff)
939 2526 : IF (.NOT. explicit) cutoff = 1.0_dp
940 : END IF
941 :
942 27096 : ALLOCATE (qs_control%e_cutoff(ngrid_level))
943 9032 : qs_control%cutoff = cutoff
944 :
945 9032 : IF (multigrid_set) THEN
946 : ! Read the values from input
947 4 : IF (qs_control%commensurate_mgrids) THEN
948 0 : CPABORT("Do not specify cutoffs for the commensurate grids (NYI)")
949 : END IF
950 :
951 4 : CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=cutofflist)
952 4 : IF (ASSOCIATED(cutofflist)) THEN
953 4 : IF (SIZE(cutofflist, 1) /= ngrid_level) THEN
954 0 : CPABORT("Number of multi-grids requested and number of cutoff values do not match")
955 : END IF
956 20 : DO igrid_level = 1, ngrid_level
957 20 : qs_control%e_cutoff(igrid_level) = cutofflist(igrid_level)
958 : END DO
959 : END IF
960 : ! set cutoff to smallest value in multgrid available with >= cutoff
961 20 : DO igrid_level = ngrid_level, 1, -1
962 16 : IF (qs_control%cutoff <= qs_control%e_cutoff(igrid_level)) THEN
963 0 : qs_control%cutoff = qs_control%e_cutoff(igrid_level)
964 0 : EXIT
965 : END IF
966 : ! set largest grid value to cutoff
967 20 : IF (igrid_level == 1) THEN
968 4 : qs_control%cutoff = qs_control%e_cutoff(1)
969 : END IF
970 : END DO
971 : ELSE
972 9028 : IF (qs_control%commensurate_mgrids) qs_control%progression_factor = 4.0_dp
973 9028 : qs_control%e_cutoff(1) = qs_control%cutoff
974 28250 : DO igrid_level = 2, ngrid_level
975 : qs_control%e_cutoff(igrid_level) = qs_control%e_cutoff(igrid_level - 1)/ &
976 28250 : qs_control%progression_factor
977 : END DO
978 : END IF
979 : ! check that multigrids are ordered
980 28266 : DO igrid_level = 2, ngrid_level
981 28266 : IF (qs_control%e_cutoff(igrid_level) > qs_control%e_cutoff(igrid_level - 1)) THEN
982 0 : CPABORT("The cutoff values for the multi-grids are not ordered from large to small")
983 19234 : ELSE IF (qs_control%e_cutoff(igrid_level) == qs_control%e_cutoff(igrid_level - 1)) THEN
984 0 : CPABORT("The same cutoff value was specified for two multi-grids")
985 : END IF
986 : END DO
987 9032 : CALL timestop(handle)
988 27096 : END SUBROUTINE read_mgrid_section
989 :
990 : ! **************************************************************************************************
991 : !> \brief ...
992 : !> \param qs_control ...
993 : !> \param qs_section ...
994 : !> \param cell optional cell used to transform Cartesian input vectors
995 : ! **************************************************************************************************
996 144512 : SUBROUTINE read_qs_section(qs_control, qs_section, cell)
997 :
998 : TYPE(qs_control_type), INTENT(INOUT) :: qs_control
999 : TYPE(section_vals_type), POINTER :: qs_section
1000 : TYPE(cell_type), OPTIONAL, POINTER :: cell
1001 :
1002 : CHARACTER(len=*), PARAMETER :: routineN = 'read_qs_section'
1003 :
1004 : CHARACTER(LEN=2) :: element_symbol
1005 : CHARACTER(LEN=default_string_length) :: cval
1006 : CHARACTER(LEN=default_string_length), &
1007 9032 : DIMENSION(:), POINTER :: clist
1008 : INTEGER :: handle, itmp, j, jj, k, n_rep, n_var, &
1009 : ngauss, ngp, nrep, znum
1010 9032 : INTEGER, DIMENSION(:), POINTER :: tmplist
1011 : LOGICAL :: dftb_scc_mixer_explicit, dftb_tblite_mixer_explicit, explicit, &
1012 : tblite_reference_cli, tblite_reference_cli_section, tblite_section_active, was_present, &
1013 : xtb_scc_mixer_explicit, xtb_tblite_mixer_explicit
1014 : REAL(dp) :: tmp, tmpsqrt, value
1015 9032 : REAL(dp), POINTER :: scal(:)
1016 : TYPE(section_vals_type), POINTER :: cdft_control_section, ddapc_restraint_section, &
1017 : dftb_parameter, dftb_section, dftb_tblite_mixer, eeq_section, genpot_section, &
1018 : lri_optbas_section, mull_section, nonbonded_section, s2_restraint_section, se_section, &
1019 : xtb_parameter, xtb_section, xtb_tblite, xtb_tblite_mixer, xtb_tblite_ref_cli
1020 :
1021 9032 : CALL timeset(routineN, handle)
1022 :
1023 9032 : was_present = .FALSE.
1024 9032 : NULLIFY (mull_section, ddapc_restraint_section, s2_restraint_section, &
1025 9032 : se_section, dftb_section, xtb_section, dftb_parameter, xtb_parameter, lri_optbas_section, &
1026 9032 : cdft_control_section, genpot_section, eeq_section, dftb_tblite_mixer, &
1027 9032 : xtb_tblite_mixer, xtb_tblite_ref_cli)
1028 :
1029 9032 : mull_section => section_vals_get_subs_vals(qs_section, "MULLIKEN_RESTRAINT")
1030 9032 : ddapc_restraint_section => section_vals_get_subs_vals(qs_section, "DDAPC_RESTRAINT")
1031 9032 : s2_restraint_section => section_vals_get_subs_vals(qs_section, "S2_RESTRAINT")
1032 9032 : se_section => section_vals_get_subs_vals(qs_section, "SE")
1033 9032 : dftb_section => section_vals_get_subs_vals(qs_section, "DFTB")
1034 9032 : xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
1035 9032 : dftb_parameter => section_vals_get_subs_vals(dftb_section, "PARAMETER")
1036 9032 : dftb_tblite_mixer => section_vals_get_subs_vals(dftb_section, "TBLITE_MIXER")
1037 9032 : xtb_parameter => section_vals_get_subs_vals(xtb_section, "PARAMETER")
1038 9032 : eeq_section => section_vals_get_subs_vals(xtb_section, "EEQ")
1039 9032 : lri_optbas_section => section_vals_get_subs_vals(qs_section, "OPTIMIZE_LRI_BASIS")
1040 9032 : cdft_control_section => section_vals_get_subs_vals(qs_section, "CDFT")
1041 9032 : nonbonded_section => section_vals_get_subs_vals(xtb_section, "NONBONDED")
1042 9032 : genpot_section => section_vals_get_subs_vals(nonbonded_section, "GENPOT")
1043 9032 : xtb_tblite_mixer => section_vals_get_subs_vals(xtb_section, "TBLITE_MIXER")
1044 9032 : xtb_tblite => section_vals_get_subs_vals(xtb_section, "TBLITE")
1045 9032 : xtb_tblite_ref_cli => section_vals_get_subs_vals(xtb_tblite, "REFERENCE_CLI")
1046 :
1047 : ! Setup all defaults values and overwrite input parameters
1048 : ! EPS_DEFAULT should set the target accuracy in the total energy (~per electron) or a closely related value
1049 9032 : CALL section_vals_val_get(qs_section, "EPS_DEFAULT", r_val=value)
1050 9032 : tmpsqrt = SQRT(value) ! a trick to work around a NAG 5.1 optimizer bug
1051 :
1052 : ! random choice ?
1053 9032 : qs_control%eps_core_charge = value/100.0_dp
1054 : ! correct if all Gaussians would have the same radius (overlap will be smaller than eps_pgf_orb**2).
1055 : ! Can be significantly in error if not... requires fully new screening/pairlist procedures
1056 9032 : qs_control%eps_pgf_orb = tmpsqrt
1057 9032 : qs_control%eps_kg_orb = qs_control%eps_pgf_orb
1058 : ! consistent since also a kind of overlap
1059 9032 : qs_control%eps_ppnl = qs_control%eps_pgf_orb/100.0_dp
1060 : ! accuracy is basically set by the overlap, this sets an empirical shift
1061 9032 : qs_control%eps_ppl = 1.0E-2_dp
1062 : !
1063 9032 : qs_control%gapw_control%eps_cpc = value
1064 : ! expexted error in the density
1065 9032 : qs_control%eps_rho_gspace = value
1066 9032 : qs_control%eps_rho_rspace = value
1067 : ! error in the gradient, can be the sqrt of the error in the energy, ignored if map_consistent
1068 9032 : qs_control%eps_gvg_rspace = tmpsqrt
1069 : !
1070 9032 : CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", n_rep_val=n_rep)
1071 9032 : IF (n_rep /= 0) THEN
1072 0 : CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", r_val=qs_control%eps_core_charge)
1073 : END IF
1074 9032 : CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", n_rep_val=n_rep)
1075 9032 : IF (n_rep /= 0) THEN
1076 164 : CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", r_val=qs_control%eps_gvg_rspace)
1077 : END IF
1078 9032 : CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", n_rep_val=n_rep)
1079 9032 : IF (n_rep /= 0) THEN
1080 658 : CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", r_val=qs_control%eps_pgf_orb)
1081 : END IF
1082 9032 : CALL section_vals_val_get(qs_section, "EPS_KG_ORB", n_rep_val=n_rep)
1083 9032 : IF (n_rep /= 0) THEN
1084 66 : CALL section_vals_val_get(qs_section, "EPS_KG_ORB", r_val=tmp)
1085 66 : qs_control%eps_kg_orb = SQRT(tmp)
1086 : END IF
1087 9032 : CALL section_vals_val_get(qs_section, "EPS_PPL", n_rep_val=n_rep)
1088 9032 : IF (n_rep /= 0) THEN
1089 9032 : CALL section_vals_val_get(qs_section, "EPS_PPL", r_val=qs_control%eps_ppl)
1090 : END IF
1091 9032 : CALL section_vals_val_get(qs_section, "EPS_PPNL", n_rep_val=n_rep)
1092 9032 : IF (n_rep /= 0) THEN
1093 0 : CALL section_vals_val_get(qs_section, "EPS_PPNL", r_val=qs_control%eps_ppnl)
1094 : END IF
1095 9032 : CALL section_vals_val_get(qs_section, "EPS_RHO", n_rep_val=n_rep)
1096 9032 : IF (n_rep /= 0) THEN
1097 30 : CALL section_vals_val_get(qs_section, "EPS_RHO", r_val=qs_control%eps_rho_gspace)
1098 30 : qs_control%eps_rho_rspace = qs_control%eps_rho_gspace
1099 : END IF
1100 9032 : CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", n_rep_val=n_rep)
1101 9032 : IF (n_rep /= 0) THEN
1102 2 : CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", r_val=qs_control%eps_rho_rspace)
1103 : END IF
1104 9032 : CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", n_rep_val=n_rep)
1105 9032 : IF (n_rep /= 0) THEN
1106 2 : CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", r_val=qs_control%eps_rho_gspace)
1107 : END IF
1108 9032 : CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", n_rep_val=n_rep)
1109 9032 : IF (n_rep /= 0) THEN
1110 9032 : CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", r_val=qs_control%eps_filter_matrix)
1111 : END IF
1112 9032 : CALL section_vals_val_get(qs_section, "EPS_CPC", n_rep_val=n_rep)
1113 9032 : IF (n_rep /= 0) THEN
1114 0 : CALL section_vals_val_get(qs_section, "EPS_CPC", r_val=qs_control%gapw_control%eps_cpc)
1115 : END IF
1116 :
1117 9032 : CALL section_vals_val_get(qs_section, "EPSFIT", r_val=qs_control%gapw_control%eps_fit)
1118 9032 : CALL section_vals_val_get(qs_section, "EPSISO", r_val=qs_control%gapw_control%eps_iso)
1119 9032 : CALL section_vals_val_get(qs_section, "EPSSVD", r_val=qs_control%gapw_control%eps_svd)
1120 9032 : CALL section_vals_val_get(qs_section, "EPSRHO0", r_val=qs_control%gapw_control%eps_Vrho0)
1121 9032 : CALL section_vals_val_get(qs_section, "ALPHA0_HARD", r_val=qs_control%gapw_control%alpha0_hard)
1122 9032 : qs_control%gapw_control%alpha0_hard_from_input = .FALSE.
1123 9032 : IF (qs_control%gapw_control%alpha0_hard /= 0.0_dp) qs_control%gapw_control%alpha0_hard_from_input = .TRUE.
1124 9032 : CALL section_vals_val_get(qs_section, "FORCE_PAW", l_val=qs_control%gapw_control%force_paw)
1125 9032 : CALL section_vals_val_get(qs_section, "MAX_RAD_LOCAL", r_val=qs_control%gapw_control%max_rad_local)
1126 :
1127 9032 : CALL section_vals_val_get(qs_section, "MIN_PAIR_LIST_RADIUS", r_val=qs_control%pairlist_radius)
1128 :
1129 9032 : CALL section_vals_val_get(qs_section, "LS_SCF", l_val=qs_control%do_ls_scf)
1130 9032 : CALL section_vals_val_get(qs_section, "ALMO_SCF", l_val=qs_control%do_almo_scf)
1131 9032 : CALL section_vals_val_get(qs_section, "KG_METHOD", l_val=qs_control%do_kg)
1132 :
1133 : ! Logicals
1134 9032 : CALL section_vals_val_get(qs_section, "REF_EMBED_SUBSYS", l_val=qs_control%ref_embed_subsys)
1135 9032 : CALL section_vals_val_get(qs_section, "CLUSTER_EMBED_SUBSYS", l_val=qs_control%cluster_embed_subsys)
1136 9032 : CALL section_vals_val_get(qs_section, "HIGH_LEVEL_EMBED_SUBSYS", l_val=qs_control%high_level_embed_subsys)
1137 9032 : CALL section_vals_val_get(qs_section, "DFET_EMBEDDED", l_val=qs_control%dfet_embedded)
1138 9032 : CALL section_vals_val_get(qs_section, "DMFET_EMBEDDED", l_val=qs_control%dmfet_embedded)
1139 :
1140 : ! Integers gapw
1141 9032 : CALL section_vals_val_get(qs_section, "LMAXN1", i_val=qs_control%gapw_control%lmax_sphere)
1142 9032 : CALL section_vals_val_get(qs_section, "LMAXN0", i_val=qs_control%gapw_control%lmax_rho0)
1143 9032 : CALL section_vals_val_get(qs_section, "LADDN0", i_val=qs_control%gapw_control%ladd_rho0)
1144 9032 : CALL section_vals_val_get(qs_section, "QUADRATURE", i_val=qs_control%gapw_control%quadrature)
1145 : ! GAPW 1c basis
1146 9032 : CALL section_vals_val_get(qs_section, "GAPW_1C_BASIS", i_val=qs_control%gapw_control%basis_1c)
1147 9032 : IF (qs_control%gapw_control%basis_1c /= gapw_1c_orb) THEN
1148 106 : qs_control%gapw_control%eps_svd = MAX(qs_control%gapw_control%eps_svd, 1.E-12_dp)
1149 : END IF
1150 : ! GAPW accurate integration
1151 9032 : CALL section_vals_val_get(qs_section, "GAPW_ACCURATE_XCINT", l_val=qs_control%gapw_control%accurate_xcint)
1152 9032 : CALL section_vals_val_get(qs_section, "ALPHA_WEIGHTS", r_val=qs_control%gapw_control%aweights)
1153 :
1154 : ! Integers grids
1155 9032 : CALL section_vals_val_get(qs_section, "PW_GRID", i_val=itmp)
1156 0 : SELECT CASE (itmp)
1157 : CASE (do_pwgrid_spherical)
1158 0 : qs_control%pw_grid_opt%spherical = .TRUE.
1159 0 : qs_control%pw_grid_opt%fullspace = .FALSE.
1160 : CASE (do_pwgrid_ns_fullspace)
1161 9032 : qs_control%pw_grid_opt%spherical = .FALSE.
1162 9032 : qs_control%pw_grid_opt%fullspace = .TRUE.
1163 : CASE (do_pwgrid_ns_halfspace)
1164 0 : qs_control%pw_grid_opt%spherical = .FALSE.
1165 9032 : qs_control%pw_grid_opt%fullspace = .FALSE.
1166 : END SELECT
1167 :
1168 : ! Method for PPL calculation
1169 9032 : CALL section_vals_val_get(qs_section, "CORE_PPL", i_val=itmp)
1170 9032 : qs_control%do_ppl_method = itmp
1171 :
1172 9032 : CALL section_vals_val_get(qs_section, "PW_GRID_LAYOUT", i_vals=tmplist)
1173 27096 : qs_control%pw_grid_opt%distribution_layout = tmplist
1174 9032 : CALL section_vals_val_get(qs_section, "PW_GRID_BLOCKED", i_val=qs_control%pw_grid_opt%blocked)
1175 :
1176 : !Integers extrapolation
1177 9032 : CALL section_vals_val_get(qs_section, "EXTRAPOLATION", i_val=qs_control%wf_interpolation_method_nr)
1178 9032 : CALL section_vals_val_get(qs_section, "EXTRAPOLATION_ORDER", i_val=qs_control%wf_extrapolation_order)
1179 :
1180 : !Method
1181 9032 : CALL section_vals_val_get(qs_section, "METHOD", i_val=qs_control%method_id)
1182 9032 : qs_control%gapw = .FALSE.
1183 9032 : qs_control%gapw_xc = .FALSE.
1184 9032 : qs_control%gpw = .FALSE.
1185 9032 : qs_control%pao = .FALSE.
1186 9032 : qs_control%dftb = .FALSE.
1187 9032 : qs_control%xtb = .FALSE.
1188 9032 : qs_control%semi_empirical = .FALSE.
1189 9032 : qs_control%ofgpw = .FALSE.
1190 9032 : qs_control%lrigpw = .FALSE.
1191 9032 : qs_control%rigpw = .FALSE.
1192 10306 : SELECT CASE (qs_control%method_id)
1193 : CASE (do_method_gapw)
1194 1274 : CALL cite_reference(Lippert1999)
1195 1274 : CALL cite_reference(Krack2000)
1196 1274 : qs_control%gapw = .TRUE.
1197 : CASE (do_method_gapw_xc)
1198 184 : qs_control%gapw_xc = .TRUE.
1199 : CASE (do_method_gpw)
1200 5004 : CALL cite_reference(Lippert1997)
1201 5004 : CALL cite_reference(VandeVondele2005a)
1202 5004 : qs_control%gpw = .TRUE.
1203 : CASE (do_method_ofgpw)
1204 0 : qs_control%ofgpw = .TRUE.
1205 : CASE (do_method_lrigpw)
1206 42 : qs_control%lrigpw = .TRUE.
1207 : CASE (do_method_rigpw)
1208 2 : qs_control%rigpw = .TRUE.
1209 : CASE (do_method_dftb)
1210 298 : qs_control%dftb = .TRUE.
1211 298 : CALL cite_reference(Porezag1995)
1212 298 : CALL cite_reference(Seifert1996)
1213 : CASE (do_method_xtb)
1214 1228 : qs_control%xtb = .TRUE.
1215 1228 : CALL cite_reference(Grimme2017)
1216 1228 : CALL cite_reference(Pracht2019)
1217 : CASE (do_method_mndo)
1218 52 : CALL cite_reference(Dewar1977)
1219 52 : qs_control%semi_empirical = .TRUE.
1220 : CASE (do_method_am1)
1221 112 : CALL cite_reference(Dewar1985)
1222 112 : qs_control%semi_empirical = .TRUE.
1223 : CASE (do_method_pm3)
1224 48 : CALL cite_reference(Stewart1989)
1225 48 : qs_control%semi_empirical = .TRUE.
1226 : CASE (do_method_pnnl)
1227 14 : CALL cite_reference(Schenter2008)
1228 14 : qs_control%semi_empirical = .TRUE.
1229 : CASE (do_method_pm6)
1230 754 : CALL cite_reference(Stewart2007)
1231 754 : qs_control%semi_empirical = .TRUE.
1232 : CASE (do_method_pm6fm)
1233 0 : CALL cite_reference(VanVoorhis2015)
1234 0 : qs_control%semi_empirical = .TRUE.
1235 : CASE (do_method_pdg)
1236 2 : CALL cite_reference(Repasky2002)
1237 2 : qs_control%semi_empirical = .TRUE.
1238 : CASE (do_method_rm1)
1239 2 : CALL cite_reference(Rocha2006)
1240 2 : qs_control%semi_empirical = .TRUE.
1241 : CASE (do_method_mndod)
1242 16 : CALL cite_reference(Dewar1977)
1243 16 : CALL cite_reference(Thiel1992)
1244 9048 : qs_control%semi_empirical = .TRUE.
1245 : END SELECT
1246 :
1247 9032 : CALL section_vals_get(mull_section, explicit=qs_control%mulliken_restraint)
1248 :
1249 9032 : IF (qs_control%mulliken_restraint) THEN
1250 2 : CALL section_vals_val_get(mull_section, "STRENGTH", r_val=qs_control%mulliken_restraint_control%strength)
1251 2 : CALL section_vals_val_get(mull_section, "TARGET", r_val=qs_control%mulliken_restraint_control%target)
1252 2 : CALL section_vals_val_get(mull_section, "ATOMS", n_rep_val=n_rep)
1253 2 : jj = 0
1254 4 : DO k = 1, n_rep
1255 2 : CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
1256 4 : jj = jj + SIZE(tmplist)
1257 : END DO
1258 2 : qs_control%mulliken_restraint_control%natoms = jj
1259 2 : IF (qs_control%mulliken_restraint_control%natoms < 1) THEN
1260 0 : CPABORT("Need at least 1 atom to use mulliken constraints")
1261 : END IF
1262 6 : ALLOCATE (qs_control%mulliken_restraint_control%atoms(qs_control%mulliken_restraint_control%natoms))
1263 2 : jj = 0
1264 6 : DO k = 1, n_rep
1265 2 : CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
1266 6 : DO j = 1, SIZE(tmplist)
1267 2 : jj = jj + 1
1268 4 : qs_control%mulliken_restraint_control%atoms(jj) = tmplist(j)
1269 : END DO
1270 : END DO
1271 : END IF
1272 9032 : CALL section_vals_get(ddapc_restraint_section, n_repetition=nrep, explicit=qs_control%ddapc_restraint)
1273 9032 : IF (qs_control%ddapc_restraint) THEN
1274 60 : ALLOCATE (qs_control%ddapc_restraint_control(nrep))
1275 14 : CALL read_ddapc_section(qs_control, qs_section=qs_section)
1276 14 : qs_control%ddapc_restraint_is_spin = .FALSE.
1277 14 : qs_control%ddapc_explicit_potential = .FALSE.
1278 : END IF
1279 :
1280 9032 : CALL section_vals_get(s2_restraint_section, explicit=qs_control%s2_restraint)
1281 9032 : IF (qs_control%s2_restraint) THEN
1282 : CALL section_vals_val_get(s2_restraint_section, "STRENGTH", &
1283 0 : r_val=qs_control%s2_restraint_control%strength)
1284 : CALL section_vals_val_get(s2_restraint_section, "TARGET", &
1285 0 : r_val=qs_control%s2_restraint_control%target)
1286 : CALL section_vals_val_get(s2_restraint_section, "FUNCTIONAL_FORM", &
1287 0 : i_val=qs_control%s2_restraint_control%functional_form)
1288 : END IF
1289 :
1290 9032 : CALL section_vals_get(cdft_control_section, explicit=qs_control%cdft)
1291 9032 : IF (qs_control%cdft) THEN
1292 296 : CALL read_cdft_control_section(qs_control, cdft_control_section)
1293 : END IF
1294 :
1295 : ! Semi-empirical code
1296 9032 : IF (qs_control%semi_empirical) THEN
1297 : CALL section_vals_val_get(se_section, "ORTHOGONAL_BASIS", &
1298 1000 : l_val=qs_control%se_control%orthogonal_basis)
1299 : CALL section_vals_val_get(se_section, "DELTA", &
1300 1000 : r_val=qs_control%se_control%delta)
1301 : CALL section_vals_val_get(se_section, "ANALYTICAL_GRADIENTS", &
1302 1000 : l_val=qs_control%se_control%analytical_gradients)
1303 : CALL section_vals_val_get(se_section, "FORCE_KDSO-D_EXCHANGE", &
1304 1000 : l_val=qs_control%se_control%force_kdsod_EX)
1305 : ! Integral Screening
1306 : CALL section_vals_val_get(se_section, "INTEGRAL_SCREENING", &
1307 1000 : i_val=qs_control%se_control%integral_screening)
1308 1000 : IF (qs_control%method_id == do_method_pnnl) THEN
1309 14 : IF (qs_control%se_control%integral_screening /= do_se_IS_slater) THEN
1310 : CALL cp_warn(__LOCATION__, &
1311 : "PNNL semi-empirical parameterization supports only the Slater type "// &
1312 0 : "integral scheme. Revert to Slater and continue the calculation.")
1313 : END IF
1314 14 : qs_control%se_control%integral_screening = do_se_IS_slater
1315 : END IF
1316 : ! Global Arrays variable
1317 : CALL section_vals_val_get(se_section, "GA%NCELLS", &
1318 1000 : i_val=qs_control%se_control%ga_ncells)
1319 : ! Long-Range correction
1320 : CALL section_vals_val_get(se_section, "LR_CORRECTION%CUTOFF", &
1321 1000 : r_val=qs_control%se_control%cutoff_lrc)
1322 1000 : qs_control%se_control%taper_lrc = qs_control%se_control%cutoff_lrc
1323 : CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1324 1000 : explicit=explicit)
1325 1000 : IF (explicit) THEN
1326 : CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1327 0 : r_val=qs_control%se_control%taper_lrc)
1328 : END IF
1329 : CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_RANGE", &
1330 1000 : r_val=qs_control%se_control%range_lrc)
1331 : ! Coulomb
1332 : CALL section_vals_val_get(se_section, "COULOMB%CUTOFF", &
1333 1000 : r_val=qs_control%se_control%cutoff_cou)
1334 1000 : qs_control%se_control%taper_cou = qs_control%se_control%cutoff_cou
1335 : CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1336 1000 : explicit=explicit)
1337 1000 : IF (explicit) THEN
1338 : CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1339 0 : r_val=qs_control%se_control%taper_cou)
1340 : END IF
1341 : CALL section_vals_val_get(se_section, "COULOMB%RC_RANGE", &
1342 1000 : r_val=qs_control%se_control%range_cou)
1343 : ! Exchange
1344 : CALL section_vals_val_get(se_section, "EXCHANGE%CUTOFF", &
1345 1000 : r_val=qs_control%se_control%cutoff_exc)
1346 1000 : qs_control%se_control%taper_exc = qs_control%se_control%cutoff_exc
1347 : CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1348 1000 : explicit=explicit)
1349 1000 : IF (explicit) THEN
1350 : CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1351 38 : r_val=qs_control%se_control%taper_exc)
1352 : END IF
1353 : CALL section_vals_val_get(se_section, "EXCHANGE%RC_RANGE", &
1354 1000 : r_val=qs_control%se_control%range_exc)
1355 : ! Screening (only if the integral scheme is of dumped type)
1356 1000 : IF (qs_control%se_control%integral_screening == do_se_IS_kdso_d) THEN
1357 : CALL section_vals_val_get(se_section, "SCREENING%RC_TAPER", &
1358 14 : r_val=qs_control%se_control%taper_scr)
1359 : CALL section_vals_val_get(se_section, "SCREENING%RC_RANGE", &
1360 14 : r_val=qs_control%se_control%range_scr)
1361 : END IF
1362 : ! Periodic Type Calculation
1363 : CALL section_vals_val_get(se_section, "PERIODIC", &
1364 1000 : i_val=qs_control%se_control%periodic_type)
1365 1968 : SELECT CASE (qs_control%se_control%periodic_type)
1366 : CASE (do_se_lr_none)
1367 968 : qs_control%se_control%do_ewald = .FALSE.
1368 968 : qs_control%se_control%do_ewald_r3 = .FALSE.
1369 968 : qs_control%se_control%do_ewald_gks = .FALSE.
1370 : CASE (do_se_lr_ewald)
1371 30 : qs_control%se_control%do_ewald = .TRUE.
1372 30 : qs_control%se_control%do_ewald_r3 = .FALSE.
1373 30 : qs_control%se_control%do_ewald_gks = .FALSE.
1374 : CASE (do_se_lr_ewald_gks)
1375 2 : qs_control%se_control%do_ewald = .FALSE.
1376 2 : qs_control%se_control%do_ewald_r3 = .FALSE.
1377 2 : qs_control%se_control%do_ewald_gks = .TRUE.
1378 2 : IF (qs_control%method_id /= do_method_pnnl) THEN
1379 : CALL cp_abort(__LOCATION__, &
1380 : "A periodic semi-empirical calculation was requested with a long-range "// &
1381 : "summation on the single integral evaluation. This scheme is supported "// &
1382 0 : "only by the PNNL parameterization.")
1383 : END IF
1384 : CASE (do_se_lr_ewald_r3)
1385 0 : qs_control%se_control%do_ewald = .TRUE.
1386 0 : qs_control%se_control%do_ewald_r3 = .TRUE.
1387 0 : qs_control%se_control%do_ewald_gks = .FALSE.
1388 1000 : IF (qs_control%se_control%integral_screening /= do_se_IS_kdso) THEN
1389 : CALL cp_abort(__LOCATION__, &
1390 : "A periodic semi-empirical calculation was requested with a long-range "// &
1391 : "summation for the slowly convergent part 1/R^3, which is not congruent "// &
1392 : "with the integral screening chosen. The only integral screening supported "// &
1393 0 : "by this periodic type calculation is the standard Klopman-Dewar-Sabelli-Ohno.")
1394 : END IF
1395 : END SELECT
1396 :
1397 : ! dispersion pair potentials
1398 : CALL section_vals_val_get(se_section, "DISPERSION", &
1399 1000 : l_val=qs_control%se_control%dispersion)
1400 : CALL section_vals_val_get(se_section, "DISPERSION_RADIUS", &
1401 1000 : r_val=qs_control%se_control%rcdisp)
1402 : CALL section_vals_val_get(se_section, "COORDINATION_CUTOFF", &
1403 1000 : r_val=qs_control%se_control%epscn)
1404 1000 : CALL section_vals_val_get(se_section, "D3_SCALING", r_vals=scal)
1405 1000 : qs_control%se_control%sd3(1) = scal(1)
1406 1000 : qs_control%se_control%sd3(2) = scal(2)
1407 1000 : qs_control%se_control%sd3(3) = scal(3)
1408 : CALL section_vals_val_get(se_section, "DISPERSION_PARAMETER_FILE", &
1409 1000 : c_val=qs_control%se_control%dispersion_parameter_file)
1410 :
1411 : ! Stop the execution for non-implemented features
1412 1000 : IF (qs_control%se_control%periodic_type == do_se_lr_ewald_r3) THEN
1413 0 : CPABORT("EWALD_R3 not implemented yet!")
1414 : END IF
1415 :
1416 : IF (qs_control%method_id == do_method_mndo .OR. &
1417 : qs_control%method_id == do_method_am1 .OR. &
1418 : qs_control%method_id == do_method_mndod .OR. &
1419 : qs_control%method_id == do_method_pdg .OR. &
1420 : qs_control%method_id == do_method_pm3 .OR. &
1421 : qs_control%method_id == do_method_pm6 .OR. &
1422 : qs_control%method_id == do_method_pm6fm .OR. &
1423 1000 : qs_control%method_id == do_method_pnnl .OR. &
1424 : qs_control%method_id == do_method_rm1) THEN
1425 1000 : qs_control%se_control%orthogonal_basis = .TRUE.
1426 : END IF
1427 : END IF
1428 :
1429 : ! DFTB code
1430 9032 : IF (qs_control%dftb) THEN
1431 : CALL section_vals_val_get(dftb_section, "ORTHOGONAL_BASIS", &
1432 298 : l_val=qs_control%dftb_control%orthogonal_basis)
1433 : CALL section_vals_val_get(dftb_section, "SELF_CONSISTENT", &
1434 298 : l_val=qs_control%dftb_control%self_consistent)
1435 : CALL section_vals_val_get(dftb_section, "DISPERSION", &
1436 298 : l_val=qs_control%dftb_control%dispersion)
1437 : CALL section_vals_val_get(dftb_section, "DIAGONAL_DFTB3", &
1438 298 : l_val=qs_control%dftb_control%dftb3_diagonal)
1439 : CALL section_vals_val_get(dftb_section, "HB_SR_GAMMA", &
1440 298 : l_val=qs_control%dftb_control%hb_sr_damp)
1441 : CALL section_vals_val_get(dftb_section, "SCC_MIXER", &
1442 298 : explicit=dftb_scc_mixer_explicit)
1443 : CALL section_vals_val_get(dftb_section, "SCC_MIXER", &
1444 298 : i_val=qs_control%dftb_control%tblite_scc_mixer)
1445 298 : CALL section_vals_get(dftb_tblite_mixer, explicit=dftb_tblite_mixer_explicit)
1446 : CALL read_tblite_mixer_section(dftb_tblite_mixer, &
1447 : qs_control%dftb_control%tblite_mixer_iterations, &
1448 : qs_control%dftb_control%tblite_mixer_memory, &
1449 : qs_control%dftb_control%tblite_mixer_solver, &
1450 : qs_control%dftb_control%tblite_mixer_damping, &
1451 : qs_control%dftb_control%tblite_mixer_omega0, &
1452 : qs_control%dftb_control%tblite_mixer_min_weight, &
1453 : qs_control%dftb_control%tblite_mixer_max_weight, &
1454 : qs_control%dftb_control%tblite_mixer_weight_factor, &
1455 298 : "DFTB/TBLITE_MIXER")
1456 298 : IF (qs_control%do_ls_scf) THEN
1457 44 : IF (dftb_scc_mixer_explicit .AND. &
1458 : qs_control%dftb_control%tblite_scc_mixer /= tblite_scc_mixer_none) THEN
1459 : CALL cp_warn(__LOCATION__, &
1460 : "DFTB/SCC_MIXER is reset to NONE with QS/LS_SCF; LS_SCF optimizes "// &
1461 2 : "the density matrix directly.")
1462 : END IF
1463 44 : IF (dftb_tblite_mixer_explicit) THEN
1464 : CALL cp_warn(__LOCATION__, &
1465 : "DFTB/TBLITE_MIXER settings are ignored with QS/LS_SCF; LS_SCF controls "// &
1466 0 : "the density-matrix optimization.")
1467 : END IF
1468 44 : qs_control%dftb_control%tblite_scc_mixer = tblite_scc_mixer_none
1469 : END IF
1470 298 : IF (qs_control%dftb_control%tblite_mixer_damping <= 0.0_dp) THEN
1471 0 : CPABORT("DFTB/TBLITE_MIXER/DAMPING must be positive")
1472 : END IF
1473 : CALL section_vals_val_get(dftb_section, "EPS_DISP", &
1474 298 : r_val=qs_control%dftb_control%eps_disp)
1475 298 : CALL section_vals_val_get(dftb_section, "DO_EWALD", explicit=explicit)
1476 298 : IF (explicit) THEN
1477 : CALL section_vals_val_get(dftb_section, "DO_EWALD", &
1478 206 : l_val=qs_control%dftb_control%do_ewald)
1479 : ELSE
1480 92 : qs_control%dftb_control%do_ewald = (qs_control%periodicity /= 0)
1481 : END IF
1482 : CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_PATH", &
1483 298 : c_val=qs_control%dftb_control%sk_file_path)
1484 : CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_NAME", &
1485 298 : c_val=qs_control%dftb_control%sk_file_list)
1486 : CALL section_vals_val_get(dftb_parameter, "HB_SR_PARAM", &
1487 298 : r_val=qs_control%dftb_control%hb_sr_para)
1488 298 : CALL section_vals_val_get(dftb_parameter, "SK_FILE", n_rep_val=n_var)
1489 644 : ALLOCATE (qs_control%dftb_control%sk_pair_list(3, n_var))
1490 394 : DO k = 1, n_var
1491 : CALL section_vals_val_get(dftb_parameter, "SK_FILE", i_rep_val=k, &
1492 96 : c_vals=clist)
1493 682 : qs_control%dftb_control%sk_pair_list(1:3, k) = clist(1:3)
1494 : END DO
1495 : ! Dispersion type
1496 : CALL section_vals_val_get(dftb_parameter, "DISPERSION_TYPE", &
1497 298 : i_val=qs_control%dftb_control%dispersion_type)
1498 : CALL section_vals_val_get(dftb_parameter, "UFF_FORCE_FIELD", &
1499 298 : c_val=qs_control%dftb_control%uff_force_field)
1500 : ! D3 Dispersion
1501 : CALL section_vals_val_get(dftb_parameter, "DISPERSION_RADIUS", &
1502 298 : r_val=qs_control%dftb_control%rcdisp)
1503 : CALL section_vals_val_get(dftb_parameter, "COORDINATION_CUTOFF", &
1504 298 : r_val=qs_control%dftb_control%epscn)
1505 : CALL section_vals_val_get(dftb_parameter, "D2_EXP_PRE", &
1506 298 : r_val=qs_control%dftb_control%exp_pre)
1507 : CALL section_vals_val_get(dftb_parameter, "D2_SCALING", &
1508 298 : r_val=qs_control%dftb_control%scaling)
1509 298 : CALL section_vals_val_get(dftb_parameter, "D3_SCALING", r_vals=scal)
1510 298 : qs_control%dftb_control%sd3(1) = scal(1)
1511 298 : qs_control%dftb_control%sd3(2) = scal(2)
1512 298 : qs_control%dftb_control%sd3(3) = scal(3)
1513 298 : CALL section_vals_val_get(dftb_parameter, "D3BJ_SCALING", r_vals=scal)
1514 298 : qs_control%dftb_control%sd3bj(1) = scal(1)
1515 298 : qs_control%dftb_control%sd3bj(2) = scal(2)
1516 298 : qs_control%dftb_control%sd3bj(3) = scal(3)
1517 298 : qs_control%dftb_control%sd3bj(4) = scal(4)
1518 : CALL section_vals_val_get(dftb_parameter, "DISPERSION_PARAMETER_FILE", &
1519 298 : c_val=qs_control%dftb_control%dispersion_parameter_file)
1520 :
1521 298 : IF (qs_control%dftb_control%dispersion) CALL cite_reference(Zhechkov2005)
1522 298 : IF (qs_control%dftb_control%self_consistent) CALL cite_reference(Elstner1998)
1523 1490 : IF (qs_control%dftb_control%hb_sr_damp) CALL cite_reference(Hu2007)
1524 : END IF
1525 :
1526 : ! xTB code
1527 9032 : IF (qs_control%xtb) THEN
1528 1228 : CALL section_vals_val_get(xtb_section, "GFN_TYPE", i_val=qs_control%xtb_control%gfn_type)
1529 1228 : CALL section_vals_val_get(xtb_tblite, "_SECTION_PARAMETERS_", l_val=tblite_section_active)
1530 1228 : qs_control%xtb_control%do_tblite = (qs_control%xtb_control%gfn_type == gfn_tblite)
1531 1228 : IF (qs_control%xtb_control%do_tblite) THEN
1532 188 : IF (.NOT. tblite_section_active) THEN
1533 0 : CPABORT("XTB/GFN_TYPE TBLITE requires an XTB/TBLITE section")
1534 : END IF
1535 : ! The CP2K-internal GFN1 defaults are still used to initialize shared xTB fields.
1536 188 : qs_control%xtb_control%gfn_type = gfn1xtb
1537 1040 : ELSE IF (tblite_section_active) THEN
1538 0 : CPABORT("The XTB/TBLITE section requires XTB/GFN_TYPE TBLITE")
1539 : END IF
1540 : CALL section_vals_val_get(xtb_section, "SCC_MIXER", &
1541 1228 : explicit=xtb_scc_mixer_explicit)
1542 : CALL section_vals_val_get(xtb_section, "SCC_MIXER", &
1543 1228 : i_val=qs_control%xtb_control%tblite_scc_mixer)
1544 1228 : CALL section_vals_get(xtb_tblite_mixer, explicit=xtb_tblite_mixer_explicit)
1545 : CALL read_tblite_mixer_section(xtb_tblite_mixer, &
1546 : qs_control%xtb_control%tblite_mixer_iterations, &
1547 : qs_control%xtb_control%tblite_mixer_memory, &
1548 : qs_control%xtb_control%tblite_mixer_solver, &
1549 : qs_control%xtb_control%tblite_mixer_damping, &
1550 : qs_control%xtb_control%tblite_mixer_omega0, &
1551 : qs_control%xtb_control%tblite_mixer_min_weight, &
1552 : qs_control%xtb_control%tblite_mixer_max_weight, &
1553 : qs_control%xtb_control%tblite_mixer_weight_factor, &
1554 1228 : "XTB/TBLITE_MIXER")
1555 1228 : IF (xtb_tblite_mixer_explicit) THEN
1556 : CALL section_vals_val_get(xtb_tblite_mixer, "DAMPING", &
1557 2 : explicit=qs_control%xtb_control%tblite_mixer_damping_explicit)
1558 : END IF
1559 1228 : IF ((.NOT. qs_control%xtb_control%do_tblite) .AND. &
1560 : qs_control%xtb_control%gfn_type == 0) THEN
1561 : IF (xtb_scc_mixer_explicit .AND. &
1562 694 : qs_control%xtb_control%tblite_scc_mixer /= tblite_scc_mixer_auto .AND. &
1563 : qs_control%xtb_control%tblite_scc_mixer /= tblite_scc_mixer_none) THEN
1564 : CALL cp_warn(__LOCATION__, &
1565 : "XTB/SCC_MIXER is reset to NONE for CP2K-internal GFN0-xTB; "// &
1566 0 : "GFN0-xTB has no SCC variables to mix.")
1567 : END IF
1568 694 : IF (xtb_tblite_mixer_explicit) THEN
1569 : CALL cp_warn(__LOCATION__, &
1570 : "XTB/TBLITE_MIXER settings are ignored for CP2K-internal GFN0-xTB; "// &
1571 0 : "GFN0-xTB has no SCC variables to mix.")
1572 : END IF
1573 694 : qs_control%xtb_control%tblite_scc_mixer = tblite_scc_mixer_none
1574 : END IF
1575 1228 : IF (qs_control%do_ls_scf) THEN
1576 36 : IF (xtb_scc_mixer_explicit .AND. &
1577 : qs_control%xtb_control%tblite_scc_mixer /= tblite_scc_mixer_none) THEN
1578 : CALL cp_warn(__LOCATION__, &
1579 : "XTB/SCC_MIXER is reset to NONE with QS/LS_SCF; LS_SCF optimizes "// &
1580 4 : "the density matrix directly.")
1581 : END IF
1582 36 : IF (xtb_tblite_mixer_explicit) THEN
1583 : CALL cp_warn(__LOCATION__, &
1584 : "XTB/TBLITE_MIXER settings are ignored with QS/LS_SCF; LS_SCF controls "// &
1585 0 : "the density-matrix optimization.")
1586 : END IF
1587 36 : qs_control%xtb_control%tblite_scc_mixer = tblite_scc_mixer_none
1588 : END IF
1589 1228 : IF (qs_control%xtb_control%tblite_mixer_damping <= 0.0_dp) THEN
1590 0 : CPABORT("XTB/TBLITE_MIXER/DAMPING must be positive")
1591 : END IF
1592 1228 : CALL section_vals_val_get(xtb_section, "DO_EWALD", explicit=explicit)
1593 1228 : IF (explicit) THEN
1594 : CALL section_vals_val_get(xtb_section, "DO_EWALD", &
1595 776 : l_val=qs_control%xtb_control%do_ewald)
1596 : ELSE
1597 452 : qs_control%xtb_control%do_ewald = (qs_control%periodicity /= 0)
1598 : END IF
1599 : ! Spin Polarisation
1600 : CALL section_vals_val_get(xtb_section, "SPIN_POLARISATION", &
1601 1228 : l_val=qs_control%xtb_control%do_spinpol)
1602 : ! vdW
1603 1228 : CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", explicit=explicit)
1604 1228 : IF (explicit) THEN
1605 684 : CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", c_val=cval)
1606 684 : CALL uppercase(cval)
1607 2 : SELECT CASE (cval)
1608 : CASE ("NONE")
1609 2 : qs_control%xtb_control%vdw_type = xtb_vdw_type_none
1610 : CASE ("DFTD3")
1611 56 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1612 : CASE ("DFTD4")
1613 626 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1614 : CASE DEFAULT
1615 684 : CPABORT("vdW type")
1616 : END SELECT
1617 : ELSE
1618 560 : SELECT CASE (qs_control%xtb_control%gfn_type)
1619 : CASE (0)
1620 16 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1621 : CASE (1)
1622 528 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1623 : CASE (2)
1624 0 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1625 0 : CPABORT("gfn2-xtb tbd")
1626 : CASE DEFAULT
1627 544 : CPABORT("GFN type")
1628 : END SELECT
1629 : END IF
1630 : !
1631 1228 : CALL section_vals_val_get(xtb_section, "STO_NG", i_val=ngauss)
1632 1228 : qs_control%xtb_control%sto_ng = ngauss
1633 1228 : CALL section_vals_val_get(xtb_section, "HYDROGEN_STO_NG", i_val=ngauss)
1634 1228 : qs_control%xtb_control%h_sto_ng = ngauss
1635 1228 : CALL section_vals_val_get(xtb_section, "STO_FLEX", explicit=explicit)
1636 1228 : IF (explicit) THEN
1637 : CALL section_vals_val_get(xtb_section, "STO_FLEX", &
1638 6 : l_val=qs_control%xtb_control%sto_flex)
1639 : ELSE
1640 1222 : qs_control%xtb_control%sto_flex = .FALSE.
1641 : END IF
1642 : CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_PATH", &
1643 1228 : c_val=qs_control%xtb_control%parameter_file_path)
1644 1228 : CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", explicit=explicit)
1645 1228 : IF (explicit) THEN
1646 : CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", &
1647 0 : c_val=qs_control%xtb_control%parameter_file_name)
1648 : ELSE
1649 1922 : SELECT CASE (qs_control%xtb_control%gfn_type)
1650 : CASE (0)
1651 694 : qs_control%xtb_control%parameter_file_name = "xTB0_parameters"
1652 : CASE (1)
1653 534 : qs_control%xtb_control%parameter_file_name = "xTB1_parameters"
1654 : CASE (2)
1655 0 : CPABORT("gfn2-xtb tbd")
1656 : CASE DEFAULT
1657 1228 : CPABORT("GFN type")
1658 : END SELECT
1659 : END IF
1660 : !
1661 : CALL section_vals_val_get(xtb_parameter, "SPINPOL_PARAM_FILE_NAME", &
1662 1228 : c_val=qs_control%xtb_control%spinpol_param_file_name)
1663 : ! D3 Dispersion
1664 : CALL section_vals_val_get(xtb_parameter, "DISPERSION_RADIUS", &
1665 1228 : r_val=qs_control%xtb_control%rcdisp)
1666 : CALL section_vals_val_get(xtb_parameter, "COORDINATION_CUTOFF", &
1667 1228 : r_val=qs_control%xtb_control%epscn)
1668 1228 : CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", explicit=explicit)
1669 1228 : IF (explicit) THEN
1670 0 : CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", r_vals=scal)
1671 0 : qs_control%xtb_control%s6 = scal(1)
1672 0 : qs_control%xtb_control%s8 = scal(2)
1673 : ELSE
1674 1922 : SELECT CASE (qs_control%xtb_control%gfn_type)
1675 : CASE (0)
1676 694 : qs_control%xtb_control%s6 = 1.00_dp
1677 694 : qs_control%xtb_control%s8 = 2.85_dp
1678 : CASE (1)
1679 534 : qs_control%xtb_control%s6 = 1.00_dp
1680 534 : qs_control%xtb_control%s8 = 2.40_dp
1681 : CASE (2)
1682 0 : CPABORT("gfn2-xtb tbd")
1683 : CASE DEFAULT
1684 1228 : CPABORT("GFN type")
1685 : END SELECT
1686 : END IF
1687 1228 : CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", explicit=explicit)
1688 1228 : IF (explicit) THEN
1689 0 : CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", r_vals=scal)
1690 0 : qs_control%xtb_control%a1 = scal(1)
1691 0 : qs_control%xtb_control%a2 = scal(2)
1692 : ELSE
1693 1922 : SELECT CASE (qs_control%xtb_control%gfn_type)
1694 : CASE (0)
1695 694 : qs_control%xtb_control%a1 = 0.80_dp
1696 694 : qs_control%xtb_control%a2 = 4.60_dp
1697 : CASE (1)
1698 534 : qs_control%xtb_control%a1 = 0.63_dp
1699 534 : qs_control%xtb_control%a2 = 5.00_dp
1700 : CASE (2)
1701 0 : CPABORT("gfn2-xtb tbd")
1702 : CASE DEFAULT
1703 1228 : CPABORT("GFN type")
1704 : END SELECT
1705 : END IF
1706 : CALL section_vals_val_get(xtb_parameter, "DISPERSION_PARAMETER_FILE", &
1707 1228 : c_val=qs_control%xtb_control%dispersion_parameter_file)
1708 : ! global parameters
1709 1228 : CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", explicit=explicit)
1710 1228 : IF (explicit) THEN
1711 0 : CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", r_vals=scal)
1712 0 : qs_control%xtb_control%ks = scal(1)
1713 0 : qs_control%xtb_control%kp = scal(2)
1714 0 : qs_control%xtb_control%kd = scal(3)
1715 0 : qs_control%xtb_control%ksp = scal(4)
1716 0 : qs_control%xtb_control%k2sh = scal(5)
1717 0 : IF (qs_control%xtb_control%gfn_type == 0) THEN
1718 : ! enforce ksp for gfn0
1719 0 : qs_control%xtb_control%ksp = 0.5_dp*(scal(1) + scal(2))
1720 : END IF
1721 : ELSE
1722 1922 : SELECT CASE (qs_control%xtb_control%gfn_type)
1723 : CASE (0)
1724 694 : qs_control%xtb_control%ks = 2.00_dp
1725 694 : qs_control%xtb_control%kp = 2.4868_dp
1726 694 : qs_control%xtb_control%kd = 2.27_dp
1727 694 : qs_control%xtb_control%ksp = 2.2434_dp
1728 694 : qs_control%xtb_control%k2sh = 1.1241_dp
1729 : CASE (1)
1730 534 : qs_control%xtb_control%ks = 1.85_dp
1731 534 : qs_control%xtb_control%kp = 2.25_dp
1732 534 : qs_control%xtb_control%kd = 2.00_dp
1733 534 : qs_control%xtb_control%ksp = 2.08_dp
1734 534 : qs_control%xtb_control%k2sh = 2.85_dp
1735 : CASE (2)
1736 0 : CPABORT("gfn2-xtb tbd")
1737 : CASE DEFAULT
1738 1228 : CPABORT("GFN type")
1739 : END SELECT
1740 : END IF
1741 1228 : CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", explicit=explicit)
1742 1228 : IF (explicit) THEN
1743 0 : CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", r_vals=scal)
1744 0 : qs_control%xtb_control%kg = scal(1)
1745 0 : qs_control%xtb_control%kf = scal(2)
1746 : ELSE
1747 1922 : SELECT CASE (qs_control%xtb_control%gfn_type)
1748 : CASE (0)
1749 694 : qs_control%xtb_control%kg = 2.00_dp
1750 694 : qs_control%xtb_control%kf = 1.50_dp
1751 : CASE (1)
1752 534 : qs_control%xtb_control%kg = 2.00_dp
1753 534 : qs_control%xtb_control%kf = 1.50_dp
1754 : CASE (2)
1755 0 : CPABORT("gfn2-xtb tbd")
1756 : CASE DEFAULT
1757 1228 : CPABORT("GFN type")
1758 : END SELECT
1759 : END IF
1760 1228 : CALL section_vals_val_get(xtb_parameter, "CN_CONSTANTS", r_vals=scal)
1761 1228 : qs_control%xtb_control%kcns = scal(1)
1762 1228 : qs_control%xtb_control%kcnp = scal(2)
1763 1228 : qs_control%xtb_control%kcnd = scal(3)
1764 : !
1765 1228 : CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", explicit=explicit)
1766 1228 : IF (explicit) THEN
1767 0 : CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", r_vals=scal)
1768 0 : SELECT CASE (qs_control%xtb_control%gfn_type)
1769 : CASE (0)
1770 0 : qs_control%xtb_control%ksen = scal(1)
1771 0 : qs_control%xtb_control%kpen = scal(2)
1772 0 : qs_control%xtb_control%kden = scal(3)
1773 : CASE (1)
1774 0 : qs_control%xtb_control%ken = scal(1)
1775 : CASE (2)
1776 0 : CPABORT("gfn2-xtb tbd")
1777 : CASE DEFAULT
1778 0 : CPABORT("GFN type")
1779 : END SELECT
1780 : ELSE
1781 1922 : SELECT CASE (qs_control%xtb_control%gfn_type)
1782 : CASE (0)
1783 694 : qs_control%xtb_control%ksen = 0.006_dp
1784 694 : qs_control%xtb_control%kpen = -0.001_dp
1785 694 : qs_control%xtb_control%kden = -0.002_dp
1786 : CASE (1)
1787 534 : qs_control%xtb_control%ken = -0.007_dp
1788 : CASE (2)
1789 0 : CPABORT("gfn2-xtb tbd")
1790 : CASE DEFAULT
1791 1228 : CPABORT("GFN type")
1792 : END SELECT
1793 : END IF
1794 : ! ben
1795 1228 : CALL section_vals_val_get(xtb_parameter, "BEN_CONSTANT", r_vals=scal)
1796 1228 : qs_control%xtb_control%ben = scal(1)
1797 : ! enscale (hidden parameter in repulsion
1798 1228 : CALL section_vals_val_get(xtb_parameter, "ENSCALE", explicit=explicit)
1799 1228 : IF (explicit) THEN
1800 : CALL section_vals_val_get(xtb_parameter, "ENSCALE", &
1801 0 : r_val=qs_control%xtb_control%enscale)
1802 : ELSE
1803 1922 : SELECT CASE (qs_control%xtb_control%gfn_type)
1804 : CASE (0)
1805 694 : qs_control%xtb_control%enscale = -0.09_dp
1806 : CASE (1)
1807 534 : qs_control%xtb_control%enscale = 0._dp
1808 : CASE (2)
1809 0 : CPABORT("gfn2-xtb tbd")
1810 : CASE DEFAULT
1811 1228 : CPABORT("GFN type")
1812 : END SELECT
1813 : END IF
1814 : ! XB
1815 : CALL section_vals_val_get(xtb_section, "USE_HALOGEN_CORRECTION", &
1816 1228 : l_val=qs_control%xtb_control%xb_interaction)
1817 1228 : CALL section_vals_val_get(xtb_parameter, "HALOGEN_BINDING", r_vals=scal)
1818 1228 : qs_control%xtb_control%kxr = scal(1)
1819 1228 : qs_control%xtb_control%kx2 = scal(2)
1820 : ! NONBONDED interactions
1821 : CALL section_vals_val_get(xtb_section, "DO_NONBONDED", &
1822 1228 : l_val=qs_control%xtb_control%do_nonbonded)
1823 1228 : CALL section_vals_get(nonbonded_section, explicit=explicit)
1824 1228 : IF (explicit .AND. qs_control%xtb_control%do_nonbonded) THEN
1825 6 : CALL section_vals_get(genpot_section, explicit=explicit, n_repetition=ngp)
1826 6 : IF (explicit) THEN
1827 6 : CALL pair_potential_reallocate(qs_control%xtb_control%nonbonded, 1, ngp, gp=.TRUE.)
1828 6 : CALL read_gp_section(qs_control%xtb_control%nonbonded, genpot_section, 0)
1829 : END IF
1830 : END IF !nonbonded
1831 : CALL section_vals_val_get(xtb_section, "EPS_PAIRPOTENTIAL", &
1832 1228 : r_val=qs_control%xtb_control%eps_pair)
1833 : ! SR Coulomb
1834 1228 : CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_CUT", r_vals=scal)
1835 1228 : qs_control%xtb_control%coulomb_sr_cut = scal(1)
1836 1228 : CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_EPS", r_vals=scal)
1837 1228 : qs_control%xtb_control%coulomb_sr_eps = scal(1)
1838 : ! XB_radius
1839 1228 : CALL section_vals_val_get(xtb_parameter, "XB_RADIUS", r_val=qs_control%xtb_control%xb_radius)
1840 : ! Kab
1841 1228 : CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", n_rep_val=n_rep)
1842 : ! Coulomb
1843 1922 : SELECT CASE (qs_control%xtb_control%gfn_type)
1844 : CASE (0)
1845 694 : qs_control%xtb_control%coulomb_interaction = .FALSE.
1846 694 : qs_control%xtb_control%coulomb_lr = .FALSE.
1847 694 : qs_control%xtb_control%tb3_interaction = .FALSE.
1848 694 : qs_control%xtb_control%check_atomic_charges = .FALSE.
1849 : CALL section_vals_val_get(xtb_section, "VARIATIONAL_DIPOLE", &
1850 694 : l_val=qs_control%xtb_control%var_dipole)
1851 : CASE (1)
1852 : ! For debugging purposes
1853 : CALL section_vals_val_get(xtb_section, "COULOMB_INTERACTION", &
1854 534 : l_val=qs_control%xtb_control%coulomb_interaction)
1855 : CALL section_vals_val_get(xtb_section, "COULOMB_LR", &
1856 534 : l_val=qs_control%xtb_control%coulomb_lr)
1857 : CALL section_vals_val_get(xtb_section, "TB3_INTERACTION", &
1858 534 : l_val=qs_control%xtb_control%tb3_interaction)
1859 : ! Check for bad atomic charges
1860 : CALL section_vals_val_get(xtb_section, "CHECK_ATOMIC_CHARGES", &
1861 534 : l_val=qs_control%xtb_control%check_atomic_charges)
1862 534 : qs_control%xtb_control%var_dipole = .FALSE.
1863 : CASE (2)
1864 0 : CPABORT("gfn2-xtb tbd")
1865 : CASE DEFAULT
1866 1228 : CPABORT("GFN type")
1867 : END SELECT
1868 1228 : qs_control%xtb_control%kab_nval = n_rep
1869 1228 : IF (n_rep > 0) THEN
1870 6 : ALLOCATE (qs_control%xtb_control%kab_param(3, n_rep))
1871 6 : ALLOCATE (qs_control%xtb_control%kab_types(2, n_rep))
1872 6 : ALLOCATE (qs_control%xtb_control%kab_vals(n_rep))
1873 4 : DO j = 1, n_rep
1874 2 : CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", i_rep_val=j, c_vals=clist)
1875 2 : qs_control%xtb_control%kab_param(1, j) = clist(1)
1876 : CALL get_ptable_info(clist(1) (1:2), &
1877 2 : ielement=qs_control%xtb_control%kab_types(1, j))
1878 2 : qs_control%xtb_control%kab_param(2, j) = clist(2)
1879 : CALL get_ptable_info(clist(2) (1:2), &
1880 2 : ielement=qs_control%xtb_control%kab_types(2, j))
1881 2 : qs_control%xtb_control%kab_param(3, j) = clist(3)
1882 4 : READ (clist(3), '(F10.0)') qs_control%xtb_control%kab_vals(j)
1883 : END DO
1884 : END IF
1885 :
1886 : ! Spin Polarisation
1887 1228 : CALL section_vals_val_get(xtb_parameter, "SPIN_POL_PARAM", n_rep_val=n_rep)
1888 1228 : IF (n_rep > 0) THEN
1889 6 : ALLOCATE (qs_control%xtb_control%spinpol_type(n_rep))
1890 6 : ALLOCATE (qs_control%xtb_control%spinpol_vals(6, n_rep))
1891 8 : DO j = 1, n_rep
1892 6 : CALL section_vals_val_get(xtb_parameter, "SPIN_POL_PARAM", i_rep_val=j, c_vals=clist)
1893 6 : READ (clist(1), '(A)') cval
1894 6 : element_symbol = ADJUSTL(TRIM(cval))
1895 6 : CALL get_ptable_info(element_symbol, znum)
1896 6 : qs_control%xtb_control%spinpol_type(j) = znum
1897 6 : READ (clist(2), '(F20.8)') qs_control%xtb_control%spinpol_vals(1, j)
1898 6 : READ (clist(3), '(F20.8)') qs_control%xtb_control%spinpol_vals(2, j)
1899 6 : READ (clist(4), '(F20.8)') qs_control%xtb_control%spinpol_vals(3, j)
1900 6 : READ (clist(5), '(F20.8)') qs_control%xtb_control%spinpol_vals(4, j)
1901 6 : READ (clist(6), '(F20.8)') qs_control%xtb_control%spinpol_vals(5, j)
1902 14 : READ (clist(7), '(F20.8)') qs_control%xtb_control%spinpol_vals(6, j)
1903 : END DO
1904 : END IF
1905 :
1906 1228 : IF (qs_control%xtb_control%gfn_type == 0) THEN
1907 694 : CALL section_vals_val_get(xtb_parameter, "SRB_PARAMETER", r_vals=scal)
1908 694 : qs_control%xtb_control%ksrb = scal(1)
1909 694 : qs_control%xtb_control%esrb = scal(2)
1910 694 : qs_control%xtb_control%gscal = scal(3)
1911 694 : qs_control%xtb_control%c1srb = scal(4)
1912 694 : qs_control%xtb_control%c2srb = scal(5)
1913 694 : qs_control%xtb_control%shift = scal(6)
1914 : END IF
1915 :
1916 1228 : CALL section_vals_val_get(xtb_section, "EN_SHIFT_TYPE", c_val=cval)
1917 1228 : CALL uppercase(cval)
1918 1228 : SELECT CASE (TRIM(cval))
1919 : CASE ("SELECT")
1920 0 : qs_control%xtb_control%enshift_type = 0
1921 : CASE ("MOLECULE")
1922 1228 : qs_control%xtb_control%enshift_type = 1
1923 : CASE ("CRYSTAL")
1924 0 : qs_control%xtb_control%enshift_type = 2
1925 : CASE DEFAULT
1926 1228 : CPABORT("Unknown value for EN_SHIFT_TYPE")
1927 : END SELECT
1928 :
1929 : ! EEQ solver params
1930 1228 : CALL read_eeq_param(eeq_section, qs_control%xtb_control%eeq_sparam)
1931 : END IF
1932 :
1933 : ! Optimize LRI basis set
1934 9032 : CALL section_vals_get(lri_optbas_section, explicit=qs_control%lri_optbas)
1935 :
1936 : ! Use tblite if selected through XTB/GFN_TYPE TBLITE.
1937 9032 : IF (qs_control%xtb_control%do_tblite) THEN
1938 : CALL section_vals_val_get(xtb_tblite, "METHOD", &
1939 188 : i_val=qs_control%xtb_control%tblite_method)
1940 : CALL section_vals_val_get(xtb_tblite, "PARAM", &
1941 188 : c_val=qs_control%xtb_control%tblite_param_file)
1942 : CALL section_vals_val_get(xtb_tblite, "ACCURACY", &
1943 188 : r_val=qs_control%xtb_control%tblite_accuracy)
1944 188 : IF (qs_control%xtb_control%tblite_accuracy <= 0.0_dp) THEN
1945 0 : CPABORT("XTB/TBLITE/ACCURACY must be positive")
1946 : END IF
1947 188 : IF (qs_control%xtb_control%tblite_mixer_damping <= 0.0_dp) THEN
1948 0 : CPABORT("XTB/TBLITE_MIXER/DAMPING must be positive")
1949 : END IF
1950 188 : CALL section_vals_val_get(xtb_tblite, "REFERENCE_CLI", l_val=tblite_reference_cli)
1951 188 : CALL section_vals_get(xtb_tblite_ref_cli, explicit=tblite_reference_cli_section)
1952 188 : IF (tblite_reference_cli .AND. (.NOT. tblite_reference_cli_section)) THEN
1953 0 : CPABORT("XTB/TBLITE/REFERENCE_CLI keyword requires an XTB/TBLITE/REFERENCE_CLI section")
1954 : END IF
1955 188 : IF (tblite_reference_cli .OR. tblite_reference_cli_section) THEN
1956 2 : CALL read_xtb_reference_cli_section(xtb_tblite_ref_cli, qs_control%xtb_control%reference_cli, cell)
1957 2 : qs_control%xtb_control%reference_cli%enabled = .TRUE.
1958 : END IF
1959 188 : CALL cite_reference(Katbashev2025)
1960 : ! tblite handles periodic long-range terms internally from the CP2K cell periodicity.
1961 : ! Keep xtb_control%do_ewald as read above from XTB/DO_EWALD or SUBSYS/CELL/PERIODIC,
1962 : ! matching the DFTB and CP2K-internal xTB setup.
1963 : END IF
1964 :
1965 9032 : CALL timestop(handle)
1966 9032 : END SUBROUTINE read_qs_section
1967 :
1968 : ! **************************************************************************************************
1969 : !> \brief Read a TBLITE_MIXER section.
1970 : !> \param mixer_section input section
1971 : !> \param iterations tblite SCC iteration limit
1972 : !> \param memory Broyden history length
1973 : !> \param solver native tblite electronic solver id
1974 : !> \param damping mixer damping parameter
1975 : !> \param omega0 Broyden regularization weight
1976 : !> \param min_weight minimum dynamic Broyden weight
1977 : !> \param max_weight maximum dynamic Broyden weight
1978 : !> \param weight_factor residual-to-weight scaling factor
1979 : !> \param section_name diagnostic section name
1980 : ! **************************************************************************************************
1981 1558 : SUBROUTINE read_tblite_mixer_section(mixer_section, iterations, memory, solver, damping, omega0, min_weight, &
1982 : max_weight, weight_factor, section_name)
1983 : TYPE(section_vals_type), POINTER :: mixer_section
1984 : INTEGER, INTENT(INOUT) :: iterations, memory, solver
1985 : REAL(KIND=dp), INTENT(INOUT) :: damping, omega0, min_weight, max_weight, &
1986 : weight_factor
1987 : CHARACTER(LEN=*), INTENT(IN) :: section_name
1988 :
1989 : LOGICAL :: explicit, memory_explicit
1990 :
1991 1526 : CALL section_vals_get(mixer_section, explicit=explicit)
1992 1526 : IF (.NOT. explicit) RETURN
1993 :
1994 4 : CALL section_vals_val_get(mixer_section, "ITERATIONS", i_val=iterations)
1995 4 : CALL section_vals_val_get(mixer_section, "MEMORY", explicit=memory_explicit)
1996 4 : IF (memory_explicit) CALL section_vals_val_get(mixer_section, "MEMORY", i_val=memory)
1997 4 : IF (.NOT. memory_explicit .OR. memory == tblite_mixer_memory_inherit) THEN
1998 2 : memory = iterations
1999 : END IF
2000 4 : CALL section_vals_val_get(mixer_section, "SOLVER", i_val=solver)
2001 4 : CALL section_vals_val_get(mixer_section, "DAMPING", r_val=damping)
2002 4 : CALL section_vals_val_get(mixer_section, "OMEGA0", r_val=omega0)
2003 4 : CALL section_vals_val_get(mixer_section, "MIN_WEIGHT", r_val=min_weight)
2004 4 : CALL section_vals_val_get(mixer_section, "MAX_WEIGHT", r_val=max_weight)
2005 4 : CALL section_vals_val_get(mixer_section, "WEIGHT_FACTOR", r_val=weight_factor)
2006 :
2007 4 : IF (iterations < 1) CPABORT(TRIM(section_name)//"/ITERATIONS must be positive")
2008 4 : IF (memory < 1) CPABORT(TRIM(section_name)//"/MEMORY must be positive")
2009 4 : SELECT CASE (solver)
2010 : CASE (tblite_solver_gvd, tblite_solver_gvr)
2011 : CASE DEFAULT
2012 4 : CPABORT(TRIM(section_name)//"/SOLVER must be GVD or GVR")
2013 : END SELECT
2014 4 : IF (damping <= 0.0_dp) CPABORT(TRIM(section_name)//"/DAMPING must be positive")
2015 4 : IF (omega0 <= 0.0_dp) CPABORT(TRIM(section_name)//"/OMEGA0 must be positive")
2016 4 : IF (min_weight <= 0.0_dp) CPABORT(TRIM(section_name)//"/MIN_WEIGHT must be positive")
2017 4 : IF (max_weight <= 0.0_dp) CPABORT(TRIM(section_name)//"/MAX_WEIGHT must be positive")
2018 4 : IF (max_weight < min_weight) THEN
2019 0 : CPABORT(TRIM(section_name)//"/MAX_WEIGHT must not be smaller than MIN_WEIGHT")
2020 : END IF
2021 4 : IF (weight_factor <= 0.0_dp) CPABORT(TRIM(section_name)//"/WEIGHT_FACTOR must be positive")
2022 :
2023 : END SUBROUTINE read_tblite_mixer_section
2024 :
2025 : ! **************************************************************************************************
2026 : !> \brief Read native tblite CLI reference options.
2027 : !> \param ref_cli_section input section
2028 : !> \param ref_cli reference CLI control data
2029 : !> \param cell optional cell used to transform Cartesian input vectors
2030 : ! **************************************************************************************************
2031 2 : SUBROUTINE read_xtb_reference_cli_section(ref_cli_section, ref_cli, cell)
2032 : TYPE(section_vals_type), POINTER :: ref_cli_section
2033 : TYPE(xtb_reference_cli_type), INTENT(INOUT) :: ref_cli
2034 : TYPE(cell_type), OPTIONAL, POINTER :: cell
2035 :
2036 2 : REAL(KIND=dp), DIMENSION(:), POINTER :: efield
2037 : TYPE(section_vals_type), POINTER :: fit_section, guess_section, &
2038 : param_section, solvation_section, &
2039 : tagdiff_section
2040 :
2041 2 : CALL section_vals_val_get(ref_cli_section, "_SECTION_PARAMETERS_", l_val=ref_cli%enabled)
2042 2 : CALL section_vals_val_get(ref_cli_section, "PROGRAM_NAME", c_val=ref_cli%program_name)
2043 2 : CALL section_vals_val_get(ref_cli_section, "GUESS", i_val=ref_cli%guess)
2044 2 : CALL section_vals_val_get(ref_cli_section, "WORK_DIRECTORY", c_val=ref_cli%work_directory)
2045 2 : CALL section_vals_val_get(ref_cli_section, "PREFIX", c_val=ref_cli%prefix)
2046 2 : CALL section_vals_val_get(ref_cli_section, "INPUT_FORMAT", c_val=ref_cli%input_format)
2047 2 : CALL section_vals_val_get(ref_cli_section, "RESTART", c_val=ref_cli%restart_file)
2048 2 : CALL section_vals_val_get(ref_cli_section, "GRAD", c_val=ref_cli%grad_file)
2049 2 : CALL section_vals_val_get(ref_cli_section, "JSON", c_val=ref_cli%json_file)
2050 2 : CALL section_vals_val_get(ref_cli_section, "POST_PROCESSING", c_val=ref_cli%post_processing)
2051 : CALL section_vals_val_get(ref_cli_section, "POST_PROCESSING_OUTPUT", &
2052 2 : c_val=ref_cli%post_processing_output_file)
2053 2 : CALL section_vals_val_get(ref_cli_section, "EFIELD", explicit=ref_cli%efield_active)
2054 2 : IF (ref_cli%efield_active) THEN
2055 2 : NULLIFY (efield)
2056 2 : CALL section_vals_val_get(ref_cli_section, "EFIELD", r_vals=efield)
2057 8 : ref_cli%efield = efield(1:3)
2058 2 : IF (PRESENT(cell)) THEN
2059 2 : IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, ref_cli%efield)
2060 : END IF
2061 : END IF
2062 2 : solvation_section => section_vals_get_subs_vals(ref_cli_section, "IMPLICIT_SOLVATION")
2063 2 : CALL section_vals_get(solvation_section, explicit=ref_cli%solvation_active)
2064 2 : IF (ref_cli%solvation_active) THEN
2065 2 : CALL section_vals_val_get(solvation_section, "MODEL", i_val=ref_cli%solvation_model)
2066 2 : CALL section_vals_val_get(solvation_section, "SOLVENT", c_val=ref_cli%solvation_solvent)
2067 2 : CALL section_vals_val_get(solvation_section, "BORN_KERNEL", i_val=ref_cli%solvation_born_kernel)
2068 2 : CALL section_vals_val_get(solvation_section, "SOLUTION_STATE", i_val=ref_cli%solvation_state)
2069 2 : IF (LEN_TRIM(ref_cli%solvation_solvent) == 0) THEN
2070 0 : CPABORT("REFERENCE_CLI implicit solvation needs SOLVENT")
2071 : END IF
2072 2 : IF (ref_cli%solvation_model == tblite_cli_solvation_cpcm .AND. &
2073 : ref_cli%solvation_born_kernel /= tblite_cli_born_kernel_auto) THEN
2074 0 : CPABORT("BORN_KERNEL is invalid with MODEL CPCM")
2075 : END IF
2076 2 : IF (ref_cli%solvation_state /= tblite_cli_solution_state_gsolv) THEN
2077 2 : SELECT CASE (ref_cli%solvation_model)
2078 : CASE (tblite_cli_solvation_alpb, tblite_cli_solvation_gbsa)
2079 : ! Native tblite supports solution-state shifts for parametrized named-solvent ALPB/GBSA.
2080 : CASE (tblite_cli_solvation_gbe, tblite_cli_solvation_gb, tblite_cli_solvation_cpcm)
2081 2 : CPABORT("SOLUTION_STATE is valid only for ALPB/GBSA")
2082 : END SELECT
2083 : END IF
2084 : END IF
2085 : CALL section_vals_val_get(ref_cli_section, "ELECTRONIC_TEMPERATURE_GUESS", &
2086 2 : r_val=ref_cli%electronic_temperature_guess)
2087 2 : IF (ref_cli%electronic_temperature_guess < 0.0_dp) THEN
2088 0 : CPABORT("XTB/TBLITE/REFERENCE_CLI/ELECTRONIC_TEMPERATURE_GUESS must not be negative")
2089 : END IF
2090 2 : IF (ref_cli%electronic_temperature_guess > 0.0_dp .AND. ref_cli%guess /= tblite_guess_ceh) THEN
2091 0 : CPABORT("XTB/TBLITE/REFERENCE_CLI/ELECTRONIC_TEMPERATURE_GUESS requires GUESS CEH")
2092 : END IF
2093 2 : guess_section => section_vals_get_subs_vals(ref_cli_section, "GUESS_CLI")
2094 2 : CALL section_vals_get(guess_section, explicit=ref_cli%guess_cli%enabled)
2095 2 : IF (ref_cli%guess_cli%enabled) THEN
2096 0 : CALL section_vals_val_get(guess_section, "METHOD", i_val=ref_cli%guess_cli%method)
2097 : CALL section_vals_val_get(guess_section, "ELECTRONIC_TEMPERATURE_GUESS", &
2098 0 : r_val=ref_cli%guess_cli%electronic_temperature_guess)
2099 0 : IF (ref_cli%guess_cli%electronic_temperature_guess < 0.0_dp) THEN
2100 0 : CPABORT("REFERENCE_CLI/GUESS_CLI/ELECTRONIC_TEMPERATURE_GUESS must not be negative")
2101 : END IF
2102 0 : CALL section_vals_val_get(guess_section, "SOLVER", i_val=ref_cli%guess_cli%solver)
2103 0 : CALL section_vals_val_get(guess_section, "EFIELD", explicit=ref_cli%guess_cli%efield_active)
2104 0 : IF (ref_cli%guess_cli%efield_active) THEN
2105 0 : NULLIFY (efield)
2106 0 : CALL section_vals_val_get(guess_section, "EFIELD", r_vals=efield)
2107 0 : ref_cli%guess_cli%efield = efield(1:3)
2108 0 : IF (PRESENT(cell)) THEN
2109 0 : IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, ref_cli%guess_cli%efield)
2110 : END IF
2111 : END IF
2112 0 : CALL section_vals_val_get(guess_section, "GRAD", l_val=ref_cli%guess_cli%grad)
2113 0 : CALL section_vals_val_get(guess_section, "JSON", c_val=ref_cli%guess_cli%json_file)
2114 0 : CALL section_vals_val_get(guess_section, "INPUT_FORMAT", c_val=ref_cli%guess_cli%input_format)
2115 0 : CALL section_vals_val_get(guess_section, "INPUT_FILE", c_val=ref_cli%guess_cli%input_file)
2116 : END IF
2117 2 : param_section => section_vals_get_subs_vals(ref_cli_section, "PARAM_CLI")
2118 2 : CALL section_vals_get(param_section, explicit=ref_cli%param_cli%enabled)
2119 2 : IF (ref_cli%param_cli%enabled) THEN
2120 : CALL section_vals_val_get(param_section, "METHOD", explicit=ref_cli%param_cli%method_explicit, &
2121 0 : i_val=ref_cli%param_cli%method)
2122 0 : CALL section_vals_val_get(param_section, "OUTPUT", c_val=ref_cli%param_cli%output_file)
2123 0 : CALL section_vals_val_get(param_section, "INPUT_FILE", c_val=ref_cli%param_cli%input_file)
2124 : END IF
2125 2 : fit_section => section_vals_get_subs_vals(ref_cli_section, "FIT_CLI")
2126 2 : CALL section_vals_get(fit_section, explicit=ref_cli%fit_cli%enabled)
2127 2 : IF (ref_cli%fit_cli%enabled) THEN
2128 0 : CALL section_vals_val_get(fit_section, "PARAM_FILE", c_val=ref_cli%fit_cli%param_file)
2129 0 : CALL section_vals_val_get(fit_section, "INPUT_FILE", c_val=ref_cli%fit_cli%input_file)
2130 0 : CALL section_vals_val_get(fit_section, "DRY_RUN", l_val=ref_cli%fit_cli%dry_run)
2131 0 : CALL section_vals_val_get(fit_section, "COPY", c_val=ref_cli%fit_cli%copy_file)
2132 0 : IF (LEN_TRIM(ref_cli%fit_cli%param_file) == 0) THEN
2133 0 : CPABORT("XTB/TBLITE/REFERENCE_CLI/FIT_CLI needs PARAM_FILE")
2134 : END IF
2135 0 : IF (LEN_TRIM(ref_cli%fit_cli%input_file) == 0) THEN
2136 0 : CPABORT("XTB/TBLITE/REFERENCE_CLI/FIT_CLI needs INPUT_FILE")
2137 : END IF
2138 : END IF
2139 2 : tagdiff_section => section_vals_get_subs_vals(ref_cli_section, "TAGDIFF_CLI")
2140 2 : CALL section_vals_get(tagdiff_section, explicit=ref_cli%tagdiff_cli%enabled)
2141 2 : IF (ref_cli%tagdiff_cli%enabled) THEN
2142 0 : CALL section_vals_val_get(tagdiff_section, "ACTUAL", c_val=ref_cli%tagdiff_cli%actual_file)
2143 0 : CALL section_vals_val_get(tagdiff_section, "REFERENCE", c_val=ref_cli%tagdiff_cli%reference_file)
2144 0 : CALL section_vals_val_get(tagdiff_section, "FIT", l_val=ref_cli%tagdiff_cli%fit)
2145 0 : IF (LEN_TRIM(ref_cli%tagdiff_cli%actual_file) == 0) THEN
2146 0 : CPABORT("XTB/TBLITE/REFERENCE_CLI/TAGDIFF_CLI needs ACTUAL")
2147 : END IF
2148 0 : IF (LEN_TRIM(ref_cli%tagdiff_cli%reference_file) == 0) THEN
2149 0 : CPABORT("XTB/TBLITE/REFERENCE_CLI/TAGDIFF_CLI needs REFERENCE")
2150 : END IF
2151 : END IF
2152 2 : CALL section_vals_val_get(ref_cli_section, "KEEP_FILES", l_val=ref_cli%keep_files)
2153 2 : CALL section_vals_val_get(ref_cli_section, "ERROR_LIMIT", r_val=ref_cli%error_limit)
2154 2 : CALL section_vals_val_get(ref_cli_section, "STOP_ON_ERROR", l_val=ref_cli%stop_on_error)
2155 2 : CALL section_vals_val_get(ref_cli_section, "CHECK_ENERGY", l_val=ref_cli%check_energy)
2156 2 : CALL section_vals_val_get(ref_cli_section, "CHECK_FORCES", l_val=ref_cli%check_forces)
2157 2 : CALL section_vals_val_get(ref_cli_section, "CHECK_VIRIAL", l_val=ref_cli%check_virial)
2158 :
2159 2 : END SUBROUTINE read_xtb_reference_cli_section
2160 :
2161 : ! **************************************************************************************************
2162 : !> \brief Read TDDFPT-related input parameters.
2163 : !> \param t_control TDDFPT control parameters
2164 : !> \param t_section TDDFPT input section
2165 : !> \param qs_control Quickstep control parameters
2166 : ! **************************************************************************************************
2167 9064 : SUBROUTINE read_tddfpt2_control(t_control, t_section, qs_control)
2168 : TYPE(tddfpt2_control_type), POINTER :: t_control
2169 : TYPE(section_vals_type), POINTER :: t_section
2170 : TYPE(qs_control_type), POINTER :: qs_control
2171 :
2172 : CHARACTER(LEN=*), PARAMETER :: routineN = 'read_tddfpt2_control'
2173 :
2174 : CHARACTER(LEN=default_string_length), &
2175 9064 : DIMENSION(:), POINTER :: tmpstringlist
2176 : INTEGER :: handle, irep, isize, nrep
2177 9064 : INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
2178 : LOGICAL :: do_ewald, do_exchange, expl, explicit, &
2179 : multigrid_set
2180 : REAL(KIND=dp) :: filter, fval, hfx
2181 : TYPE(section_vals_type), POINTER :: dipole_section, mgrid_section, &
2182 : soc_section, stda_section, xc_func, &
2183 : xc_section
2184 :
2185 9064 : CALL timeset(routineN, handle)
2186 :
2187 9064 : CALL section_vals_val_get(t_section, "_SECTION_PARAMETERS_", l_val=t_control%enabled)
2188 :
2189 9064 : CALL section_vals_val_get(t_section, "NSTATES", i_val=t_control%nstates)
2190 9064 : CALL section_vals_val_get(t_section, "MAX_ITER", i_val=t_control%niters)
2191 9064 : CALL section_vals_val_get(t_section, "MAX_KV", i_val=t_control%nkvs)
2192 9064 : CALL section_vals_val_get(t_section, "NLUMO", i_val=t_control%nlumo)
2193 9064 : CALL section_vals_val_get(t_section, "NPROC_STATE", i_val=t_control%nprocs)
2194 9064 : CALL section_vals_val_get(t_section, "KERNEL", i_val=t_control%kernel)
2195 9064 : CALL section_vals_val_get(t_section, "SPINFLIP", i_val=t_control%spinflip)
2196 9064 : CALL section_vals_val_get(t_section, "OE_CORR", i_val=t_control%oe_corr)
2197 9064 : CALL section_vals_val_get(t_section, "EV_SHIFT", r_val=t_control%ev_shift)
2198 9064 : CALL section_vals_val_get(t_section, "EOS_SHIFT", r_val=t_control%eos_shift)
2199 :
2200 9064 : CALL section_vals_val_get(t_section, "CONVERGENCE", r_val=t_control%conv)
2201 9064 : CALL section_vals_val_get(t_section, "MIN_AMPLITUDE", r_val=t_control%min_excitation_amplitude)
2202 9064 : CALL section_vals_val_get(t_section, "ORTHOGONAL_EPS", r_val=t_control%orthogonal_eps)
2203 :
2204 9064 : CALL section_vals_val_get(t_section, "RESTART", l_val=t_control%is_restart)
2205 9064 : CALL section_vals_val_get(t_section, "RKS_TRIPLETS", l_val=t_control%rks_triplets)
2206 9064 : CALL section_vals_val_get(t_section, "DO_LRIGPW", l_val=t_control%do_lrigpw)
2207 9064 : CALL section_vals_val_get(t_section, "DO_SMEARING", l_val=t_control%do_smearing)
2208 9064 : CALL section_vals_val_get(t_section, "DO_BSE", l_val=t_control%do_bse)
2209 9064 : CALL section_vals_val_get(t_section, "DO_BSE_W_ONLY", l_val=t_control%do_bse_w_only)
2210 9064 : CALL section_vals_val_get(t_section, "DO_BSE_GW_ONLY", l_val=t_control%do_bse_gw_only)
2211 9064 : CALL section_vals_val_get(t_section, "ADMM_KERNEL_CORRECTION_SYMMETRIC", l_val=t_control%admm_symm)
2212 9064 : CALL section_vals_val_get(t_section, "ADMM_KERNEL_XC_CORRECTION", l_val=t_control%admm_xc_correction)
2213 9064 : CALL section_vals_val_get(t_section, "EXCITON_DESCRIPTORS", l_val=t_control%do_exciton_descriptors)
2214 9064 : CALL section_vals_val_get(t_section, "DIRECTIONAL_EXCITON_DESCRIPTORS", l_val=t_control%do_directional_exciton_descriptors)
2215 :
2216 : ! read automatically generated auxiliary basis for LRI
2217 9064 : CALL section_vals_val_get(t_section, "AUTO_BASIS", n_rep_val=nrep)
2218 18128 : DO irep = 1, nrep
2219 9064 : CALL section_vals_val_get(t_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
2220 18128 : IF (SIZE(tmpstringlist) == 2) THEN
2221 9064 : CALL uppercase(tmpstringlist(2))
2222 18128 : SELECT CASE (tmpstringlist(2))
2223 : CASE ("X")
2224 9064 : SELECT CASE (tmpstringlist(1))
2225 : CASE ("X")
2226 : ! Do nothing
2227 : CASE DEFAULT
2228 : CALL cp_abort(__LOCATION__, &
2229 : "AUTO_BASIS: the size <X> is invalid for the "// &
2230 : "type <"//TRIM(ADJUSTL(tmpstringlist(1)))//">; "// &
2231 : "use one of SMALL, MEDIUM, LARGE, HUGE for "// &
2232 : "the size. The syntax AUTO_BASIS X X is a "// &
2233 : "reserved case for using NO automatically "// &
2234 9064 : "generated basis sets.")
2235 : END SELECT
2236 : CASE ("SMALL")
2237 0 : isize = 0
2238 : CASE ("MEDIUM")
2239 0 : isize = 1
2240 : CASE ("LARGE")
2241 0 : isize = 2
2242 : CASE ("HUGE")
2243 0 : isize = 3
2244 : CASE DEFAULT
2245 9064 : CPABORT("Unknown basis size in AUTO_BASIS keyword:"//TRIM(tmpstringlist(1)))
2246 : END SELECT
2247 : !
2248 9064 : SELECT CASE (tmpstringlist(1))
2249 : CASE ("X")
2250 : CASE ("P_LRI_AUX")
2251 0 : t_control%auto_basis_p_lri_aux = isize
2252 : CASE DEFAULT
2253 9064 : CPABORT("Unknown basis type in AUTO_BASIS keyword:"//TRIM(tmpstringlist(1)))
2254 : END SELECT
2255 : ELSE
2256 : CALL cp_abort(__LOCATION__, &
2257 0 : "AUTO_BASIS keyword in &PROPERTIES &TDDFT section has a wrong number of arguments.")
2258 : END IF
2259 : END DO
2260 :
2261 9064 : IF (t_control%conv < 0) THEN
2262 0 : t_control%conv = ABS(t_control%conv)
2263 : END IF
2264 :
2265 : ! DIPOLE_MOMENTS subsection
2266 9064 : dipole_section => section_vals_get_subs_vals(t_section, "DIPOLE_MOMENTS")
2267 9064 : CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", explicit=explicit)
2268 9064 : IF (explicit) THEN
2269 36 : CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", i_val=t_control%dipole_form)
2270 : ELSE
2271 9028 : t_control%dipole_form = 0
2272 : END IF
2273 9064 : CALL section_vals_val_get(dipole_section, "REFERENCE", i_val=t_control%dipole_reference)
2274 9064 : CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", explicit=explicit)
2275 9064 : IF (explicit) THEN
2276 0 : CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", r_vals=t_control%dipole_ref_point)
2277 : ELSE
2278 9064 : NULLIFY (t_control%dipole_ref_point)
2279 9064 : IF (t_control%dipole_form == tddfpt_dipole_length .AND. t_control%dipole_reference == use_mom_ref_user) THEN
2280 0 : CPABORT("User-defined reference point should be given explicitly")
2281 : END IF
2282 : END IF
2283 :
2284 : !SOC subsection
2285 9064 : soc_section => section_vals_get_subs_vals(t_section, "SOC")
2286 9064 : CALL section_vals_get(soc_section, explicit=explicit)
2287 9064 : IF (explicit) THEN
2288 10 : t_control%do_soc = .TRUE.
2289 : END IF
2290 :
2291 : ! MGRID subsection
2292 9064 : mgrid_section => section_vals_get_subs_vals(t_section, "MGRID")
2293 9064 : CALL section_vals_get(mgrid_section, explicit=t_control%mgrid_is_explicit)
2294 :
2295 9064 : IF (t_control%mgrid_is_explicit) THEN
2296 10 : CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=t_control%mgrid_ngrids, explicit=explicit)
2297 10 : IF (.NOT. explicit) t_control%mgrid_ngrids = SIZE(qs_control%e_cutoff)
2298 :
2299 10 : CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=t_control%mgrid_cutoff, explicit=explicit)
2300 10 : IF (.NOT. explicit) t_control%mgrid_cutoff = qs_control%cutoff
2301 :
2302 : CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", &
2303 10 : r_val=t_control%mgrid_progression_factor, explicit=explicit)
2304 10 : IF (explicit) THEN
2305 0 : IF (t_control%mgrid_progression_factor <= 1.0_dp) THEN
2306 : CALL cp_abort(__LOCATION__, &
2307 0 : "Progression factor should be greater then 1.0 to ensure multi-grid ordering")
2308 : END IF
2309 : ELSE
2310 10 : t_control%mgrid_progression_factor = qs_control%progression_factor
2311 : END IF
2312 :
2313 10 : CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=t_control%mgrid_commensurate_mgrids, explicit=explicit)
2314 10 : IF (.NOT. explicit) t_control%mgrid_commensurate_mgrids = qs_control%commensurate_mgrids
2315 10 : IF (t_control%mgrid_commensurate_mgrids) THEN
2316 0 : IF (explicit) THEN
2317 0 : t_control%mgrid_progression_factor = 4.0_dp
2318 : ELSE
2319 0 : t_control%mgrid_progression_factor = qs_control%progression_factor
2320 : END IF
2321 : END IF
2322 :
2323 10 : CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=t_control%mgrid_relative_cutoff, explicit=explicit)
2324 10 : IF (.NOT. explicit) t_control%mgrid_relative_cutoff = qs_control%relative_cutoff
2325 :
2326 10 : CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set, explicit=explicit)
2327 10 : IF (.NOT. explicit) multigrid_set = .FALSE.
2328 10 : IF (multigrid_set) THEN
2329 0 : CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=t_control%mgrid_e_cutoff)
2330 : ELSE
2331 10 : NULLIFY (t_control%mgrid_e_cutoff)
2332 : END IF
2333 :
2334 10 : CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=t_control%mgrid_realspace_mgrids, explicit=explicit)
2335 10 : IF (.NOT. explicit) t_control%mgrid_realspace_mgrids = qs_control%realspace_mgrids
2336 :
2337 : CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
2338 10 : l_val=t_control%mgrid_skip_load_balance, explicit=explicit)
2339 10 : IF (.NOT. explicit) t_control%mgrid_skip_load_balance = qs_control%skip_load_balance_distributed
2340 :
2341 10 : IF (ASSOCIATED(t_control%mgrid_e_cutoff)) THEN
2342 0 : IF (SIZE(t_control%mgrid_e_cutoff) /= t_control%mgrid_ngrids) THEN
2343 0 : CPABORT("Inconsistent values for number of multi-grids")
2344 : END IF
2345 :
2346 : ! sort multi-grids in descending order according to their cutoff values
2347 0 : t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
2348 0 : ALLOCATE (inds(t_control%mgrid_ngrids))
2349 0 : CALL sort(t_control%mgrid_e_cutoff, t_control%mgrid_ngrids, inds)
2350 0 : DEALLOCATE (inds)
2351 0 : t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
2352 : END IF
2353 : END IF
2354 :
2355 : ! expand XC subsection (if given explicitly)
2356 9064 : xc_section => section_vals_get_subs_vals(t_section, "XC")
2357 9064 : xc_func => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
2358 9064 : CALL section_vals_get(xc_func, explicit=explicit)
2359 9064 : IF (explicit) THEN
2360 298 : CALL xc_functionals_expand(xc_func, xc_section)
2361 : END IF
2362 :
2363 : ! sTDA subsection
2364 9064 : stda_section => section_vals_get_subs_vals(t_section, "STDA")
2365 9064 : IF (t_control%kernel == tddfpt_kernel_stda) THEN
2366 132 : t_control%stda_control%hfx_fraction = 0.0_dp
2367 132 : t_control%stda_control%do_exchange = .TRUE.
2368 132 : t_control%stda_control%eps_td_filter = 1.e-10_dp
2369 132 : t_control%stda_control%mn_alpha = -99.0_dp
2370 132 : t_control%stda_control%mn_beta = -99.0_dp
2371 : ! set default for Ewald method (on/off) dependent on periodicity
2372 236 : SELECT CASE (qs_control%periodicity)
2373 : CASE (0)
2374 104 : t_control%stda_control%do_ewald = .FALSE.
2375 : CASE (1)
2376 0 : t_control%stda_control%do_ewald = .TRUE.
2377 : CASE (2)
2378 0 : t_control%stda_control%do_ewald = .TRUE.
2379 : CASE (3)
2380 28 : t_control%stda_control%do_ewald = .TRUE.
2381 : CASE DEFAULT
2382 132 : CPABORT("Illegal value for periodiciy")
2383 : END SELECT
2384 132 : CALL section_vals_get(stda_section, explicit=explicit)
2385 132 : IF (explicit) THEN
2386 116 : CALL section_vals_val_get(stda_section, "HFX_FRACTION", r_val=hfx, explicit=expl)
2387 116 : IF (expl) t_control%stda_control%hfx_fraction = hfx
2388 116 : CALL section_vals_val_get(stda_section, "EPS_TD_FILTER", r_val=filter, explicit=expl)
2389 116 : IF (expl) t_control%stda_control%eps_td_filter = filter
2390 116 : CALL section_vals_val_get(stda_section, "DO_EWALD", l_val=do_ewald, explicit=expl)
2391 116 : IF (expl) t_control%stda_control%do_ewald = do_ewald
2392 116 : CALL section_vals_val_get(stda_section, "DO_EXCHANGE", l_val=do_exchange, explicit=expl)
2393 116 : IF (expl) t_control%stda_control%do_exchange = do_exchange
2394 116 : CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_CEXP", r_val=fval)
2395 116 : t_control%stda_control%mn_alpha = fval
2396 116 : CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_XEXP", r_val=fval)
2397 116 : t_control%stda_control%mn_beta = fval
2398 : END IF
2399 132 : CALL section_vals_val_get(stda_section, "COULOMB_SR_CUT", r_val=fval)
2400 132 : t_control%stda_control%coulomb_sr_cut = fval
2401 132 : CALL section_vals_val_get(stda_section, "COULOMB_SR_EPS", r_val=fval)
2402 132 : t_control%stda_control%coulomb_sr_eps = fval
2403 : END IF
2404 :
2405 9064 : CALL timestop(handle)
2406 9064 : END SUBROUTINE read_tddfpt2_control
2407 :
2408 : ! **************************************************************************************************
2409 : !> \brief Write the DFT control parameters to the output unit.
2410 : !> \param dft_control ...
2411 : !> \param dft_section ...
2412 : ! **************************************************************************************************
2413 15506 : SUBROUTINE write_dft_control(dft_control, dft_section)
2414 : TYPE(dft_control_type), POINTER :: dft_control
2415 : TYPE(section_vals_type), POINTER :: dft_section
2416 :
2417 : CHARACTER(len=*), PARAMETER :: routineN = 'write_dft_control'
2418 :
2419 : CHARACTER(LEN=20) :: tmpStr
2420 : INTEGER :: handle, i, i_rep, max_mtlr_iter, n_rep, &
2421 : output_unit
2422 : REAL(kind=dp) :: density_cut, density_smooth_cut_range, &
2423 : eps_u_j_loop, gradient_cut, tau_cut
2424 : TYPE(cp_logger_type), POINTER :: logger
2425 : TYPE(enumeration_type), POINTER :: enum
2426 : TYPE(keyword_type), POINTER :: keyword
2427 : TYPE(section_type), POINTER :: section
2428 : TYPE(section_vals_type), POINTER :: xc_section
2429 :
2430 10536 : IF (dft_control%qs_control%semi_empirical) RETURN
2431 8014 : IF (dft_control%qs_control%dftb) RETURN
2432 7716 : IF (dft_control%qs_control%xtb) THEN
2433 1224 : CALL write_xtb_control(dft_control%qs_control%xtb_control, dft_section)
2434 1224 : RETURN
2435 : END IF
2436 6492 : CALL timeset(routineN, handle)
2437 :
2438 6492 : NULLIFY (logger)
2439 6492 : logger => cp_get_default_logger()
2440 :
2441 : output_unit = cp_print_key_unit_nr(logger, dft_section, &
2442 6492 : "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2443 :
2444 6492 : IF (output_unit > 0) THEN
2445 :
2446 1552 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
2447 :
2448 1552 : IF (dft_control%uks) THEN
2449 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T78,A)") &
2450 441 : "DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation", "UKS"
2451 1111 : ELSE IF (dft_control%roks) THEN
2452 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T77,A)") &
2453 15 : "DFT| Spin restricted open Kohn-Sham calculation", "ROKS"
2454 : ELSE
2455 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T78,A)") &
2456 1096 : "DFT| Spin restricted Kohn-Sham (RKS) calculation", "RKS"
2457 : END IF
2458 :
2459 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,I5)") &
2460 1552 : "DFT| Multiplicity", dft_control%multiplicity
2461 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,I5)") &
2462 1552 : "DFT| Number of spin states", dft_control%nspins
2463 :
2464 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,I5)") &
2465 1552 : "DFT| Charge", dft_control%charge
2466 :
2467 1552 : IF (dft_control%sic_method_id /= sic_none) CALL cite_reference(VandeVondele2005b)
2468 3090 : SELECT CASE (dft_control%sic_method_id)
2469 : CASE (sic_none)
2470 1538 : tmpstr = "NO"
2471 : CASE (sic_mauri_spz)
2472 6 : tmpstr = "SPZ/MAURI SIC"
2473 : CASE (sic_mauri_us)
2474 3 : tmpstr = "US/MAURI SIC"
2475 : CASE (sic_ad)
2476 3 : tmpstr = "AD SIC"
2477 : CASE (sic_eo)
2478 2 : tmpstr = "Explicit Orbital SIC"
2479 : CASE DEFAULT
2480 : ! fix throughout the cp2k for this option
2481 1552 : CPABORT("SIC option unknown")
2482 : END SELECT
2483 :
2484 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
2485 1552 : "DFT| Self-interaction correction (SIC)", ADJUSTR(TRIM(tmpstr))
2486 :
2487 1552 : IF (dft_control%sic_method_id /= sic_none) THEN
2488 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,ES15.6)") &
2489 14 : "DFT| SIC scaling parameter a", dft_control%sic_scaling_a, &
2490 28 : "DFT| SIC scaling parameter b", dft_control%sic_scaling_b
2491 : END IF
2492 :
2493 1552 : IF (dft_control%sic_method_id == sic_eo) THEN
2494 2 : IF (dft_control%sic_list_id == sic_list_all) THEN
2495 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,A)") &
2496 1 : "DFT| SIC orbitals", "ALL"
2497 : END IF
2498 2 : IF (dft_control%sic_list_id == sic_list_unpaired) THEN
2499 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,A)") &
2500 1 : "DFT| SIC orbitals", "UNPAIRED"
2501 : END IF
2502 : END IF
2503 :
2504 1552 : CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
2505 1552 : CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
2506 1552 : CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
2507 1552 : CALL section_vals_val_get(xc_section, "density_smooth_cutoff_range", r_val=density_smooth_cut_range)
2508 :
2509 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,ES15.6)") &
2510 1552 : "DFT| Cutoffs: density ", density_cut, &
2511 1552 : "DFT| gradient", gradient_cut, &
2512 1552 : "DFT| tau ", tau_cut, &
2513 3104 : "DFT| cutoff_smoothing_range", density_smooth_cut_range
2514 : CALL section_vals_val_get(xc_section, "XC_GRID%XC_SMOOTH_RHO", &
2515 1552 : c_val=tmpStr)
2516 : WRITE (output_unit, '( A, T61, A )') &
2517 1552 : " DFT| XC density smoothing ", ADJUSTR(tmpStr)
2518 : CALL section_vals_val_get(xc_section, "XC_GRID%XC_DERIV", &
2519 1552 : c_val=tmpStr)
2520 : WRITE (output_unit, '( A, T61, A )') &
2521 1552 : " DFT| XC derivatives ", ADJUSTR(tmpStr)
2522 1552 : IF (dft_control%dft_plus_u) THEN
2523 19 : NULLIFY (enum, keyword, section)
2524 19 : CALL create_dft_section(section)
2525 19 : keyword => section_get_keyword(section, "PLUS_U_METHOD")
2526 19 : CALL keyword_get(keyword, enum=enum)
2527 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T41,A40)") &
2528 19 : "DFT+U| Method", ADJUSTR(TRIM(enum_i2c(enum, dft_control%plus_u_method_id)))
2529 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2530 19 : "DFT+U| Check atomic kind information for details"
2531 19 : IF (dft_control%mtlr_u_j) THEN
2532 0 : CALL section_vals_val_get(dft_section, "EPS_U_J_LOOP", r_val=eps_u_j_loop)
2533 : WRITE (UNIT=output_unit, FMT="(T2,A,T67,ES14.7E3)") &
2534 0 : "MTLR U J| EPS_U_J_LOOP", eps_u_j_loop
2535 0 : CALL section_vals_val_get(dft_section, "MAX_MTLR_LOOP", i_val=max_mtlr_iter)
2536 : WRITE (UNIT=output_unit, FMT="(T2,A,T67,I10)") &
2537 0 : "MTLR U J| MAX_MTLR_LOOP", max_mtlr_iter
2538 : END IF
2539 19 : CALL section_release(section)
2540 : END IF
2541 :
2542 1552 : WRITE (UNIT=output_unit, FMT="(A)") ""
2543 1552 : CALL xc_write(output_unit, xc_section, dft_control%lsd)
2544 :
2545 1552 : IF (dft_control%apply_period_efield) THEN
2546 6 : WRITE (UNIT=output_unit, FMT="(A)") ""
2547 6 : IF (dft_control%period_efield%displacement_field) THEN
2548 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2549 0 : "PERIODIC_EFIELD| Use displacement field formulation"
2550 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,1X,ES14.6)") &
2551 0 : "PERIODIC_EFIELD| Displacement field filter: x", &
2552 0 : dft_control%period_efield%d_filter(1), &
2553 0 : "PERIODIC_EFIELD| y", &
2554 0 : dft_control%period_efield%d_filter(2), &
2555 0 : "PERIODIC_EFIELD| z", &
2556 0 : dft_control%period_efield%d_filter(3)
2557 : END IF
2558 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,1X,ES14.6)") &
2559 6 : "PERIODIC_EFIELD| Polarisation vector: x", &
2560 6 : dft_control%period_efield%polarisation(1), &
2561 6 : "PERIODIC_EFIELD| y", &
2562 6 : dft_control%period_efield%polarisation(2), &
2563 6 : "PERIODIC_EFIELD| z", &
2564 12 : dft_control%period_efield%polarisation(3)
2565 :
2566 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,1X,I14)") &
2567 6 : "PERIODIC_EFIELD| Start Frame:", &
2568 6 : dft_control%period_efield%start_frame, &
2569 6 : "PERIODIC_EFIELD| End Frame:", &
2570 12 : dft_control%period_efield%end_frame
2571 :
2572 6 : IF (ALLOCATED(dft_control%period_efield%strength_list)) THEN
2573 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,1X,I14)") &
2574 2 : "PERIODIC_EFIELD| Number of Intensities:", &
2575 4 : SIZE(dft_control%period_efield%strength_list)
2576 : WRITE (UNIT=output_unit, FMT="(T2,A,I10,T66,1X,ES14.6)") &
2577 2 : "PERIODIC_EFIELD| Intensity List [a.u.] ", &
2578 4 : 1, dft_control%period_efield%strength_list(1)
2579 24 : DO i = 2, SIZE(dft_control%period_efield%strength_list)
2580 : WRITE (UNIT=output_unit, FMT="(T2,A,I10,T66,1X,ES14.6)") &
2581 22 : "PERIODIC_EFIELD| ", &
2582 46 : i, dft_control%period_efield%strength_list(i)
2583 : END DO
2584 : ELSE
2585 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,1X,ES14.6)") &
2586 4 : "PERIODIC_EFIELD| Intensity [a.u.]:", &
2587 8 : dft_control%period_efield%strength
2588 : END IF
2589 :
2590 24 : IF (NORM2(dft_control%period_efield%polarisation) < EPSILON(0.0_dp)) THEN
2591 0 : CPABORT("Invalid (too small) polarisation vector specified for PERIODIC_EFIELD")
2592 : END IF
2593 : END IF
2594 :
2595 1552 : IF (dft_control%do_sccs) THEN
2596 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") &
2597 5 : "SCCS| Self-consistent continuum solvation model"
2598 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2599 5 : "SCCS| Relative permittivity of the solvent (medium)", &
2600 5 : dft_control%sccs_control%epsilon_solvent, &
2601 5 : "SCCS| Absolute permittivity [a.u.]", &
2602 10 : dft_control%sccs_control%epsilon_solvent/fourpi
2603 9 : SELECT CASE (dft_control%sccs_control%method_id)
2604 : CASE (sccs_andreussi)
2605 : WRITE (UNIT=output_unit, FMT="(T2,A,/,(T2,A,T61,ES20.6))") &
2606 4 : "SCCS| Dielectric function proposed by Andreussi et al.", &
2607 4 : "SCCS| rho_max", dft_control%sccs_control%rho_max, &
2608 8 : "SCCS| rho_min", dft_control%sccs_control%rho_min
2609 : CASE (sccs_fattebert_gygi)
2610 : WRITE (UNIT=output_unit, FMT="(T2,A,/,(T2,A,T61,ES20.6))") &
2611 1 : "SCCS| Dielectric function proposed by Fattebert and Gygi", &
2612 1 : "SCCS| beta", dft_control%sccs_control%beta, &
2613 2 : "SCCS| rho_zero", dft_control%sccs_control%rho_zero
2614 : CASE (sccs_saa_andreussi)
2615 : WRITE (UNIT=output_unit, FMT="(T2,A,/,A,/,(T2,A,T61,ES20.6))") &
2616 0 : "SCCS| Dielectric function of the solvent aware algorithm", &
2617 0 : "SCCS| proposed by Andreussi et al.", &
2618 0 : "SCCS| rho_max", dft_control%sccs_control%rho_max, &
2619 0 : "SCCS| rho_min", dft_control%sccs_control%rho_min, &
2620 0 : "SCCS| f0", dft_control%sccs_control%f0, &
2621 0 : "SCCS| delta_eta", dft_control%sccs_control%delta_eta, &
2622 0 : "SCCS| alpha_zeta", dft_control%sccs_control%alpha_zeta, &
2623 0 : "SCCS| delta_zeta", dft_control%sccs_control%delta_zeta, &
2624 0 : "SCCS| R_solv", dft_control%sccs_control%R_solv
2625 : CASE DEFAULT
2626 5 : CPABORT("Invalid SCCS model specified. Please, check your input!")
2627 : END SELECT
2628 6 : SELECT CASE (dft_control%sccs_control%derivative_method)
2629 : CASE (sccs_derivative_fft)
2630 : WRITE (UNIT=output_unit, FMT="(T2,A,T46,A35)") &
2631 1 : "SCCS| Numerical derivative calculation", &
2632 2 : ADJUSTR("FFT")
2633 : CASE (sccs_derivative_cd3)
2634 : WRITE (UNIT=output_unit, FMT="(T2,A,T46,A35)") &
2635 0 : "SCCS| Numerical derivative calculation", &
2636 0 : ADJUSTR("3-point stencil central differences")
2637 : CASE (sccs_derivative_cd5)
2638 : WRITE (UNIT=output_unit, FMT="(T2,A,T46,A35)") &
2639 4 : "SCCS| Numerical derivative calculation", &
2640 8 : ADJUSTR("5-point stencil central differences")
2641 : CASE (sccs_derivative_cd7)
2642 : WRITE (UNIT=output_unit, FMT="(T2,A,T46,A35)") &
2643 0 : "SCCS| Numerical derivative calculation", &
2644 0 : ADJUSTR("7-point stencil central differences")
2645 : CASE DEFAULT
2646 : CALL cp_abort(__LOCATION__, &
2647 : "Invalid derivative method specified for SCCS model. "// &
2648 5 : "Please, check your input!")
2649 : END SELECT
2650 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2651 5 : "SCCS| Repulsion parameter alpha [mN/m] = [dyn/cm]", &
2652 10 : cp_unit_from_cp2k(dft_control%sccs_control%alpha_solvent, "mN/m")
2653 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2654 5 : "SCCS| Dispersion parameter beta [GPa]", &
2655 10 : cp_unit_from_cp2k(dft_control%sccs_control%beta_solvent, "GPa")
2656 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2657 5 : "SCCS| Surface tension gamma [mN/m] = [dyn/cm]", &
2658 10 : cp_unit_from_cp2k(dft_control%sccs_control%gamma_solvent, "mN/m")
2659 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2660 5 : "SCCS| Mixing parameter applied during the iteration cycle", &
2661 10 : dft_control%sccs_control%mixing
2662 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2663 5 : "SCCS| Tolerance for the convergence of the SCCS iteration cycle", &
2664 10 : dft_control%sccs_control%eps_sccs
2665 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,I20)") &
2666 5 : "SCCS| Maximum number of iteration steps", &
2667 10 : dft_control%sccs_control%max_iter
2668 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2669 5 : "SCCS| SCF convergence threshold for starting the SCCS iteration", &
2670 10 : dft_control%sccs_control%eps_scf
2671 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2672 5 : "SCCS| Numerical increment for the cavity surface calculation", &
2673 10 : dft_control%sccs_control%delta_rho
2674 : END IF
2675 :
2676 1552 : WRITE (UNIT=output_unit, FMT="(A)") ""
2677 :
2678 : END IF
2679 :
2680 6492 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
2681 4 : n_rep = SIZE(dft_control%probe)
2682 4 : IF (output_unit > 0) THEN
2683 6 : DO i_rep = 1, n_rep
2684 : WRITE (UNIT=output_unit, FMT="(T2,A,I5)") &
2685 4 : "HP | hair probe set", i_rep
2686 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,*(I5))") &
2687 4 : "HP| atom indexes", &
2688 12 : (dft_control%probe(i_rep)%atom_ids(i), i=1, dft_control%probe(i_rep)%natoms)
2689 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2690 4 : "HP| potential", dft_control%probe(i_rep)%mu
2691 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,F20.2)") &
2692 4 : "HP| temperature", dft_control%probe(i_rep)%T
2693 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2694 6 : "HP| eps_hp", dft_control%probe(i_rep)%eps_hp
2695 : END DO
2696 : END IF
2697 : END IF
2698 :
2699 : CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2700 6492 : "PRINT%DFT_CONTROL_PARAMETERS")
2701 :
2702 6492 : CALL timestop(handle)
2703 :
2704 : END SUBROUTINE write_dft_control
2705 :
2706 : ! **************************************************************************************************
2707 : !> \brief Write the ADMM control parameters to the output unit.
2708 : !> \param admm_control ...
2709 : !> \param dft_section ...
2710 : ! **************************************************************************************************
2711 524 : SUBROUTINE write_admm_control(admm_control, dft_section)
2712 : TYPE(admm_control_type), POINTER :: admm_control
2713 : TYPE(section_vals_type), POINTER :: dft_section
2714 :
2715 : INTEGER :: iounit
2716 : TYPE(cp_logger_type), POINTER :: logger
2717 :
2718 524 : NULLIFY (logger)
2719 524 : logger => cp_get_default_logger()
2720 :
2721 : iounit = cp_print_key_unit_nr(logger, dft_section, &
2722 524 : "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2723 :
2724 524 : IF (iounit > 0) THEN
2725 :
2726 257 : SELECT CASE (admm_control%admm_type)
2727 : CASE (no_admm_type)
2728 124 : WRITE (UNIT=iounit, FMT="(/,T2,A,T77,A)") "ADMM| Specific ADMM type specified", "NONE"
2729 : CASE (admm1_type)
2730 2 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM1"
2731 : CASE (admm2_type)
2732 1 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM2"
2733 : CASE (admms_type)
2734 4 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMS"
2735 : CASE (admmp_type)
2736 1 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMP"
2737 : CASE (admmq_type)
2738 1 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMQ"
2739 : CASE DEFAULT
2740 133 : CPABORT("admm_type")
2741 : END SELECT
2742 :
2743 217 : SELECT CASE (admm_control%purification_method)
2744 : CASE (do_admm_purify_none)
2745 84 : WRITE (UNIT=iounit, FMT="(T2,A,T77,A)") "ADMM| Density matrix purification method", "NONE"
2746 : CASE (do_admm_purify_cauchy)
2747 9 : WRITE (UNIT=iounit, FMT="(T2,A,T75,A)") "ADMM| Density matrix purification method", "Cauchy"
2748 : CASE (do_admm_purify_cauchy_subspace)
2749 5 : WRITE (UNIT=iounit, FMT="(T2,A,T66,A)") "ADMM| Density matrix purification method", "Cauchy subspace"
2750 : CASE (do_admm_purify_mo_diag)
2751 25 : WRITE (UNIT=iounit, FMT="(T2,A,T63,A)") "ADMM| Density matrix purification method", "MO diagonalization"
2752 : CASE (do_admm_purify_mo_no_diag)
2753 3 : WRITE (UNIT=iounit, FMT="(T2,A,T71,A)") "ADMM| Density matrix purification method", "MO no diag"
2754 : CASE (do_admm_purify_mcweeny)
2755 1 : WRITE (UNIT=iounit, FMT="(T2,A,T74,A)") "ADMM| Density matrix purification method", "McWeeny"
2756 : CASE (do_admm_purify_none_dm)
2757 6 : WRITE (UNIT=iounit, FMT="(T2,A,T73,A)") "ADMM| Density matrix purification method", "NONE(DM)"
2758 : CASE DEFAULT
2759 133 : CPABORT("admm_purification_method")
2760 : END SELECT
2761 :
2762 238 : SELECT CASE (admm_control%method)
2763 : CASE (do_admm_basis_projection)
2764 105 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Orbital projection on ADMM basis"
2765 : CASE (do_admm_blocking_purify_full)
2766 3 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Blocked Fock matrix projection with full purification"
2767 : CASE (do_admm_blocked_projection)
2768 6 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Blocked Fock matrix projection"
2769 : CASE (do_admm_charge_constrained_projection)
2770 19 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Orbital projection with charge constrain"
2771 : CASE DEFAULT
2772 133 : CPABORT("admm method")
2773 : END SELECT
2774 :
2775 154 : SELECT CASE (admm_control%scaling_model)
2776 : CASE (do_admm_exch_scaling_none)
2777 : CASE (do_admm_exch_scaling_merlot)
2778 21 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Use Merlot (2014) scaling model"
2779 : CASE DEFAULT
2780 133 : CPABORT("admm scaling_model")
2781 : END SELECT
2782 :
2783 133 : WRITE (UNIT=iounit, FMT="(T2,A,T61,G20.10)") "ADMM| eps_filter", admm_control%eps_filter
2784 :
2785 145 : SELECT CASE (admm_control%aux_exch_func)
2786 : CASE (do_admm_aux_exch_func_none)
2787 12 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| No exchange functional correction term used"
2788 : CASE (do_admm_aux_exch_func_default, do_admm_aux_exch_func_default_libxc)
2789 90 : WRITE (UNIT=iounit, FMT="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "(W)PBEX"
2790 : CASE (do_admm_aux_exch_func_pbex, do_admm_aux_exch_func_pbex_libxc)
2791 22 : WRITE (UNIT=iounit, FMT="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "PBEX"
2792 : CASE (do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc)
2793 8 : WRITE (UNIT=iounit, FMT="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "OPTX"
2794 : CASE (do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc)
2795 1 : WRITE (UNIT=iounit, FMT="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "Becke88"
2796 : CASE (do_admm_aux_exch_func_sx_libxc)
2797 0 : WRITE (UNIT=iounit, FMT="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "SlaterX"
2798 : CASE DEFAULT
2799 133 : CPABORT("admm aux_exch_func")
2800 : END SELECT
2801 :
2802 133 : WRITE (UNIT=iounit, FMT="(A)") ""
2803 :
2804 : END IF
2805 :
2806 : CALL cp_print_key_finished_output(iounit, logger, dft_section, &
2807 524 : "PRINT%DFT_CONTROL_PARAMETERS")
2808 524 : END SUBROUTINE write_admm_control
2809 :
2810 : ! **************************************************************************************************
2811 : !> \brief Write the xTB control parameters to the output unit.
2812 : !> \param xtb_control ...
2813 : !> \param dft_section ...
2814 : ! **************************************************************************************************
2815 1224 : SUBROUTINE write_xtb_control(xtb_control, dft_section)
2816 : TYPE(xtb_control_type), POINTER :: xtb_control
2817 : TYPE(section_vals_type), POINTER :: dft_section
2818 :
2819 : CHARACTER(len=*), PARAMETER :: routineN = 'write_xtb_control'
2820 :
2821 : CHARACTER(LEN=16) :: scc_mixer_name, solver_name
2822 : INTEGER :: handle, output_unit
2823 : TYPE(cp_logger_type), POINTER :: logger
2824 :
2825 1224 : CALL timeset(routineN, handle)
2826 1224 : NULLIFY (logger)
2827 1224 : logger => cp_get_default_logger()
2828 :
2829 : output_unit = cp_print_key_unit_nr(logger, dft_section, &
2830 1224 : "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2831 :
2832 1224 : IF (output_unit > 0) THEN
2833 :
2834 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T31,A50)") &
2835 118 : "xTB| Parameter file", ADJUSTR(TRIM(xtb_control%parameter_file_name))
2836 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2837 118 : "xTB| Basis expansion STO-NG", xtb_control%sto_ng
2838 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2839 118 : "xTB| Basis expansion STO-NG for Hydrogen", xtb_control%h_sto_ng
2840 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,E10.4)") &
2841 118 : "xTB| Repulsive pair potential accuracy", xtb_control%eps_pair
2842 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.6)") &
2843 118 : "xTB| Repulsive enhancement factor", xtb_control%enscale
2844 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,L10)") &
2845 118 : "xTB| Halogen interaction potential", xtb_control%xb_interaction
2846 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
2847 118 : "xTB| Halogen interaction potential cutoff radius", xtb_control%xb_radius
2848 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,L10)") &
2849 118 : "xTB| Nonbonded interactions", xtb_control%do_nonbonded
2850 118 : SELECT CASE (xtb_control%vdw_type)
2851 : CASE (xtb_vdw_type_none)
2852 0 : WRITE (UNIT=output_unit, FMT="(T2,A)") "xTB| No vdW potential selected"
2853 : CASE (xtb_vdw_type_d3)
2854 117 : WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") "xTB| vdW potential type:", "DFTD3(BJ)"
2855 : WRITE (UNIT=output_unit, FMT="(T2,A,T31,A50)") &
2856 117 : "xTB| D3 Dispersion: Parameter file", ADJUSTR(TRIM(xtb_control%dispersion_parameter_file))
2857 : CASE (xtb_vdw_type_d4)
2858 1 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,A)") "xTB| vdW potential type:", "DFTD4"
2859 : WRITE (UNIT=output_unit, FMT="(T2,A,T31,A50)") &
2860 1 : "xTB| D4 Dispersion: Parameter file", ADJUSTR(TRIM(xtb_control%dispersion_parameter_file))
2861 : CASE DEFAULT
2862 118 : CPABORT("vdw type")
2863 : END SELECT
2864 : WRITE (UNIT=output_unit, FMT="(T2,A,T51,3F10.3)") &
2865 118 : "xTB| Huckel constants ks kp kd", xtb_control%ks, xtb_control%kp, xtb_control%kd
2866 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,2F10.3)") &
2867 118 : "xTB| Huckel constants ksp k2sh", xtb_control%ksp, xtb_control%k2sh
2868 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
2869 118 : "xTB| Mataga-Nishimoto exponent", xtb_control%kg
2870 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
2871 118 : "xTB| Repulsion potential exponent", xtb_control%kf
2872 : WRITE (UNIT=output_unit, FMT="(T2,A,T51,3F10.3)") &
2873 118 : "xTB| Coordination number scaling kcn(s) kcn(p) kcn(d)", &
2874 236 : xtb_control%kcns, xtb_control%kcnp, xtb_control%kcnd
2875 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
2876 118 : "xTB| Electronegativity scaling", xtb_control%ken
2877 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,2F10.3)") &
2878 118 : "xTB| Halogen potential scaling kxr kx2", xtb_control%kxr, xtb_control%kx2
2879 207 : SELECT CASE (xtb_control%tblite_scc_mixer)
2880 : CASE (tblite_scc_mixer_auto)
2881 89 : scc_mixer_name = "AUTO"
2882 : CASE (tblite_scc_mixer_tblite)
2883 8 : scc_mixer_name = "TBLITE"
2884 : CASE (tblite_scc_mixer_cp2k)
2885 4 : scc_mixer_name = "CP2K"
2886 : CASE (tblite_scc_mixer_none)
2887 17 : scc_mixer_name = "NONE"
2888 : CASE DEFAULT
2889 118 : CPABORT("Unknown tblite SCC mixer")
2890 : END SELECT
2891 236 : SELECT CASE (xtb_control%tblite_mixer_solver)
2892 : CASE (tblite_solver_gvd)
2893 118 : solver_name = "GVD"
2894 : CASE (tblite_solver_gvr)
2895 0 : solver_name = "GVR"
2896 : CASE DEFAULT
2897 118 : CPABORT("Unknown tblite SCC mixer solver")
2898 : END SELECT
2899 : WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") &
2900 118 : "xTB| SCC mixer:", TRIM(scc_mixer_name)
2901 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
2902 118 : "xTB| tblite accuracy:", xtb_control%tblite_accuracy
2903 118 : IF (LEN_TRIM(xtb_control%tblite_param_file) > 0) THEN
2904 : WRITE (UNIT=output_unit, FMT="(T2,A,T33,A)") &
2905 0 : "xTB| tblite parameter file:", TRIM(xtb_control%tblite_param_file)
2906 : END IF
2907 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
2908 118 : "xTB| tblite SCC mixer damping:", xtb_control%tblite_mixer_damping
2909 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2910 118 : "xTB| tblite SCC mixer iterations:", xtb_control%tblite_mixer_iterations
2911 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2912 118 : "xTB| tblite SCC mixer memory:", xtb_control%tblite_mixer_memory
2913 : WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") &
2914 118 : "xTB| tblite SCC mixer solver:", TRIM(solver_name)
2915 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
2916 118 : "xTB| tblite SCC mixer omega0:", xtb_control%tblite_mixer_omega0
2917 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
2918 118 : "xTB| tblite SCC mixer min weight:", xtb_control%tblite_mixer_min_weight
2919 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
2920 118 : "xTB| tblite SCC mixer max weight:", xtb_control%tblite_mixer_max_weight
2921 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
2922 118 : "xTB| tblite SCC mixer weight factor:", xtb_control%tblite_mixer_weight_factor
2923 118 : WRITE (UNIT=output_unit, FMT="(/)")
2924 :
2925 : END IF
2926 :
2927 : CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2928 1224 : "PRINT%DFT_CONTROL_PARAMETERS")
2929 :
2930 1224 : CALL timestop(handle)
2931 :
2932 1224 : END SUBROUTINE write_xtb_control
2933 :
2934 : ! **************************************************************************************************
2935 : !> \brief Purpose: Write the QS control parameters to the output unit.
2936 : !> \param qs_control ...
2937 : !> \param dft_section ...
2938 : ! **************************************************************************************************
2939 15506 : SUBROUTINE write_qs_control(qs_control, dft_section)
2940 : TYPE(qs_control_type), INTENT(IN) :: qs_control
2941 : TYPE(section_vals_type), POINTER :: dft_section
2942 :
2943 : CHARACTER(len=*), PARAMETER :: routineN = 'write_qs_control'
2944 :
2945 : CHARACTER(len=20) :: method, quadrature
2946 : INTEGER :: handle, i, igrid_level, ngrid_level, &
2947 : output_unit
2948 : TYPE(cp_logger_type), POINTER :: logger
2949 : TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
2950 : TYPE(enumeration_type), POINTER :: enum
2951 : TYPE(keyword_type), POINTER :: keyword
2952 : TYPE(section_type), POINTER :: qs_section
2953 : TYPE(section_vals_type), POINTER :: print_section_vals, qs_section_vals
2954 :
2955 10536 : IF (qs_control%semi_empirical) RETURN
2956 8014 : IF (qs_control%dftb) RETURN
2957 7716 : IF (qs_control%xtb) RETURN
2958 6492 : CALL timeset(routineN, handle)
2959 6492 : NULLIFY (logger, print_section_vals, qs_section, qs_section_vals)
2960 6492 : logger => cp_get_default_logger()
2961 6492 : print_section_vals => section_vals_get_subs_vals(dft_section, "PRINT")
2962 6492 : qs_section_vals => section_vals_get_subs_vals(dft_section, "QS")
2963 6492 : CALL section_vals_get(qs_section_vals, section=qs_section)
2964 :
2965 6492 : NULLIFY (enum, keyword)
2966 6492 : keyword => section_get_keyword(qs_section, "METHOD")
2967 6492 : CALL keyword_get(keyword, enum=enum)
2968 6492 : method = TRIM(enum_i2c(enum, qs_control%method_id))
2969 :
2970 6492 : NULLIFY (enum, keyword)
2971 6492 : keyword => section_get_keyword(qs_section, "QUADRATURE")
2972 6492 : CALL keyword_get(keyword, enum=enum)
2973 6492 : quadrature = TRIM(enum_i2c(enum, qs_control%gapw_control%quadrature))
2974 :
2975 : output_unit = cp_print_key_unit_nr(logger, print_section_vals, &
2976 6492 : "DFT_CONTROL_PARAMETERS", extension=".Log")
2977 6492 : IF (output_unit > 0) THEN
2978 1552 : ngrid_level = SIZE(qs_control%e_cutoff)
2979 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T61,A20)") &
2980 1552 : "QS| Method:", ADJUSTR(method)
2981 1552 : IF (qs_control%pw_grid_opt%spherical) THEN
2982 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A)") &
2983 0 : "QS| Density plane wave grid type", " SPHERICAL HALFSPACE"
2984 1552 : ELSE IF (qs_control%pw_grid_opt%fullspace) THEN
2985 : WRITE (UNIT=output_unit, FMT="(T2,A,T57,A)") &
2986 1552 : "QS| Density plane wave grid type", " NON-SPHERICAL FULLSPACE"
2987 : ELSE
2988 : WRITE (UNIT=output_unit, FMT="(T2,A,T57,A)") &
2989 0 : "QS| Density plane wave grid type", " NON-SPHERICAL HALFSPACE"
2990 : END IF
2991 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2992 1552 : "QS| Number of grid levels:", SIZE(qs_control%e_cutoff)
2993 1552 : IF (ngrid_level == 1) THEN
2994 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
2995 80 : "QS| Density cutoff [a.u.]:", qs_control%e_cutoff(1)
2996 : ELSE
2997 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
2998 1472 : "QS| Density cutoff [a.u.]:", qs_control%cutoff
2999 1472 : IF (qs_control%commensurate_mgrids) THEN
3000 132 : WRITE (UNIT=output_unit, FMT="(T2,A)") "QS| Using commensurate multigrids"
3001 : END IF
3002 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
3003 1472 : "QS| Multi grid cutoff [a.u.]: 1) grid level", qs_control%e_cutoff(1)
3004 : WRITE (UNIT=output_unit, FMT="(T2,A,I3,A,T71,F10.1)") &
3005 4584 : ("QS| ", igrid_level, ") grid level", &
3006 6056 : qs_control%e_cutoff(igrid_level), &
3007 7528 : igrid_level=2, SIZE(qs_control%e_cutoff))
3008 : END IF
3009 1552 : IF (qs_control%pao) THEN
3010 0 : WRITE (UNIT=output_unit, FMT="(T2,A)") "QS| PAO active"
3011 : END IF
3012 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
3013 1552 : "QS| Grid level progression factor:", qs_control%progression_factor
3014 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
3015 1552 : "QS| Relative density cutoff [a.u.]:", qs_control%relative_cutoff
3016 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
3017 1552 : "QS| Interaction thresholds: eps_pgf_orb:", &
3018 1552 : qs_control%eps_pgf_orb, &
3019 1552 : "QS| eps_filter_matrix:", &
3020 1552 : qs_control%eps_filter_matrix, &
3021 1552 : "QS| eps_core_charge:", &
3022 1552 : qs_control%eps_core_charge, &
3023 1552 : "QS| eps_rho_gspace:", &
3024 1552 : qs_control%eps_rho_gspace, &
3025 1552 : "QS| eps_rho_rspace:", &
3026 1552 : qs_control%eps_rho_rspace, &
3027 1552 : "QS| eps_gvg_rspace:", &
3028 1552 : qs_control%eps_gvg_rspace, &
3029 1552 : "QS| eps_ppl:", &
3030 1552 : qs_control%eps_ppl, &
3031 1552 : "QS| eps_ppnl:", &
3032 3104 : qs_control%eps_ppnl
3033 1552 : IF (qs_control%gapw) THEN
3034 293 : IF (qs_control%gapw_control%accurate_xcint) THEN
3035 : WRITE (UNIT=output_unit, FMT="(T2,A,T69,F12.6)") &
3036 47 : "QS| GAPW| XC integration using accurate scheme: Ref. exponent =", &
3037 94 : qs_control%gapw_control%aweights
3038 : END IF
3039 : !
3040 561 : SELECT CASE (qs_control%gapw_control%basis_1c)
3041 : CASE (gapw_1c_orb)
3042 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
3043 268 : "QS| GAPW| One center basis from orbital basis primitives"
3044 : CASE (gapw_1c_small)
3045 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
3046 21 : "QS| GAPW| One center basis extended with primitives (small:s)"
3047 : CASE (gapw_1c_medium)
3048 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
3049 1 : "QS| GAPW| One center basis extended with primitives (medium:sp)"
3050 : CASE (gapw_1c_large)
3051 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
3052 2 : "QS| GAPW| One center basis extended with primitives (large:spd)"
3053 : CASE (gapw_1c_very_large)
3054 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
3055 1 : "QS| GAPW| One center basis extended with primitives (very large:spdf)"
3056 : CASE DEFAULT
3057 293 : CPABORT("basis_1c incorrect")
3058 : END SELECT
3059 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
3060 293 : "QS| GAPW| eps_fit:", &
3061 293 : qs_control%gapw_control%eps_fit, &
3062 293 : "QS| GAPW| eps_iso:", &
3063 293 : qs_control%gapw_control%eps_iso, &
3064 293 : "QS| GAPW| eps_svd:", &
3065 293 : qs_control%gapw_control%eps_svd, &
3066 293 : "QS| GAPW| eps_cpc:", &
3067 586 : qs_control%gapw_control%eps_cpc
3068 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
3069 293 : "QS| GAPW| atom-r-grid: quadrature:", &
3070 586 : ADJUSTR(quadrature)
3071 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
3072 293 : "QS| GAPW| atom-s-grid: max l :", &
3073 293 : qs_control%gapw_control%lmax_sphere, &
3074 293 : "QS| GAPW| max_l_rho0 :", &
3075 586 : qs_control%gapw_control%lmax_rho0
3076 293 : IF (qs_control%gapw_control%non_paw_atoms) THEN
3077 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
3078 62 : "QS| GAPW| At least one kind is NOT PAW, i.e. it has only soft AO "
3079 : END IF
3080 293 : IF (qs_control%gapw_control%nopaw_as_gpw) THEN
3081 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
3082 62 : "QS| GAPW| The NOT PAW atoms are treated fully GPW"
3083 : END IF
3084 : END IF
3085 1552 : IF (qs_control%gapw_xc) THEN
3086 71 : SELECT CASE (qs_control%gapw_control%basis_1c)
3087 : CASE (gapw_1c_orb)
3088 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
3089 32 : "QS| GAPW_XC| One center basis from orbital basis primitives"
3090 : CASE (gapw_1c_small)
3091 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
3092 7 : "QS| GAPW_XC| One center basis extended with primitives (small:s)"
3093 : CASE (gapw_1c_medium)
3094 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
3095 0 : "QS| GAPW_XC| One center basis extended with primitives (medium:sp)"
3096 : CASE (gapw_1c_large)
3097 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
3098 0 : "QS| GAPW_XC| One center basis extended with primitives (large:spd)"
3099 : CASE (gapw_1c_very_large)
3100 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
3101 0 : "QS| GAPW_XC| One center basis extended with primitives (very large:spdf)"
3102 : CASE DEFAULT
3103 39 : CPABORT("basis_1c incorrect")
3104 : END SELECT
3105 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
3106 39 : "QS| GAPW_XC| eps_fit:", &
3107 39 : qs_control%gapw_control%eps_fit, &
3108 39 : "QS| GAPW_XC| eps_iso:", &
3109 39 : qs_control%gapw_control%eps_iso, &
3110 39 : "QS| GAPW_XC| eps_svd:", &
3111 78 : qs_control%gapw_control%eps_svd
3112 : WRITE (UNIT=output_unit, FMT="(T2,A,T55,A30)") &
3113 39 : "QS| GAPW_XC|atom-r-grid: quadrature:", &
3114 78 : enum_i2c(enum, qs_control%gapw_control%quadrature)
3115 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
3116 39 : "QS| GAPW_XC| atom-s-grid: max l :", &
3117 78 : qs_control%gapw_control%lmax_sphere
3118 : END IF
3119 1552 : IF (qs_control%mulliken_restraint) THEN
3120 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
3121 1 : "QS| Mulliken restraint target", qs_control%mulliken_restraint_control%target
3122 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
3123 1 : "QS| Mulliken restraint strength", qs_control%mulliken_restraint_control%strength
3124 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,I8)") &
3125 1 : "QS| Mulliken restraint atoms: ", qs_control%mulliken_restraint_control%natoms
3126 2 : WRITE (UNIT=output_unit, FMT="(5I8)") qs_control%mulliken_restraint_control%atoms
3127 : END IF
3128 1552 : IF (qs_control%ddapc_restraint) THEN
3129 14 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
3130 8 : ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
3131 8 : IF (SIZE(qs_control%ddapc_restraint_control) > 1) THEN
3132 : WRITE (UNIT=output_unit, FMT="(T2,A,T3,I8)") &
3133 3 : "QS| parameters for DDAPC restraint number", i
3134 : END IF
3135 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
3136 8 : "QS| ddapc restraint target", ddapc_restraint_control%target
3137 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
3138 8 : "QS| ddapc restraint strength", ddapc_restraint_control%strength
3139 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,I8)") &
3140 8 : "QS| ddapc restraint atoms: ", ddapc_restraint_control%natoms
3141 17 : WRITE (UNIT=output_unit, FMT="(5I8)") ddapc_restraint_control%atoms
3142 8 : WRITE (UNIT=output_unit, FMT="(T2,A)") "Coefficients:"
3143 17 : WRITE (UNIT=output_unit, FMT="(5F6.2)") ddapc_restraint_control%coeff
3144 6 : SELECT CASE (ddapc_restraint_control%functional_form)
3145 : CASE (do_ddapc_restraint)
3146 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
3147 3 : "QS| ddapc restraint functional form :", "RESTRAINT"
3148 : CASE (do_ddapc_constraint)
3149 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
3150 5 : "QS| ddapc restraint functional form :", "CONSTRAINT"
3151 : CASE DEFAULT
3152 8 : CPABORT("Unknown ddapc restraint")
3153 : END SELECT
3154 : END DO
3155 : END IF
3156 1552 : IF (qs_control%s2_restraint) THEN
3157 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
3158 0 : "QS| s2 restraint target", qs_control%s2_restraint_control%target
3159 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
3160 0 : "QS| s2 restraint strength", qs_control%s2_restraint_control%strength
3161 0 : SELECT CASE (qs_control%s2_restraint_control%functional_form)
3162 : CASE (do_s2_restraint)
3163 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
3164 0 : "QS| s2 restraint functional form :", "RESTRAINT"
3165 0 : CPABORT("Not yet implemented")
3166 : CASE (do_s2_constraint)
3167 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
3168 0 : "QS| s2 restraint functional form :", "CONSTRAINT"
3169 : CASE DEFAULT
3170 0 : CPABORT("Unknown ddapc restraint")
3171 : END SELECT
3172 : END IF
3173 : END IF
3174 : CALL cp_print_key_finished_output(output_unit, logger, print_section_vals, &
3175 6492 : "DFT_CONTROL_PARAMETERS")
3176 :
3177 6492 : CALL timestop(handle)
3178 :
3179 : END SUBROUTINE write_qs_control
3180 :
3181 : ! **************************************************************************************************
3182 : !> \brief reads the input parameters needed for ddapc.
3183 : !> \param qs_control ...
3184 : !> \param qs_section ...
3185 : !> \param ddapc_restraint_section ...
3186 : !> \author fschiff
3187 : !> \note
3188 : !> either reads DFT%QS%DDAPC_RESTRAINT or PROPERTIES%ET_coupling
3189 : !> if(qs_section is present the DFT part is read, if ddapc_restraint_section
3190 : !> is present ET_COUPLING is read. Avoid having both!!!
3191 : ! **************************************************************************************************
3192 14 : SUBROUTINE read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
3193 :
3194 : TYPE(qs_control_type), INTENT(INOUT) :: qs_control
3195 : TYPE(section_vals_type), OPTIONAL, POINTER :: qs_section, ddapc_restraint_section
3196 :
3197 : INTEGER :: i, j, jj, k, n_rep
3198 14 : INTEGER, DIMENSION(:), POINTER :: tmplist
3199 14 : REAL(KIND=dp), DIMENSION(:), POINTER :: rtmplist
3200 : TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
3201 : TYPE(section_vals_type), POINTER :: ddapc_section
3202 :
3203 14 : IF (PRESENT(ddapc_restraint_section)) THEN
3204 0 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
3205 0 : IF (SIZE(qs_control%ddapc_restraint_control) >= 2) THEN
3206 0 : CPABORT("ET_COUPLING cannot be used in combination with a normal restraint")
3207 : END IF
3208 : ELSE
3209 0 : ddapc_section => ddapc_restraint_section
3210 0 : ALLOCATE (qs_control%ddapc_restraint_control(1))
3211 : END IF
3212 : END IF
3213 :
3214 14 : IF (PRESENT(qs_section)) THEN
3215 14 : NULLIFY (ddapc_section)
3216 : ddapc_section => section_vals_get_subs_vals(qs_section, &
3217 14 : "DDAPC_RESTRAINT")
3218 : END IF
3219 :
3220 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
3221 :
3222 18 : CALL ddapc_control_create(qs_control%ddapc_restraint_control(i))
3223 18 : ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
3224 :
3225 : CALL section_vals_val_get(ddapc_section, "STRENGTH", i_rep_section=i, &
3226 18 : r_val=ddapc_restraint_control%strength)
3227 : CALL section_vals_val_get(ddapc_section, "TARGET", i_rep_section=i, &
3228 18 : r_val=ddapc_restraint_control%target)
3229 : CALL section_vals_val_get(ddapc_section, "FUNCTIONAL_FORM", i_rep_section=i, &
3230 18 : i_val=ddapc_restraint_control%functional_form)
3231 : CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
3232 18 : n_rep_val=n_rep)
3233 : CALL section_vals_val_get(ddapc_section, "TYPE_OF_DENSITY", i_rep_section=i, &
3234 18 : i_val=ddapc_restraint_control%density_type)
3235 :
3236 18 : jj = 0
3237 36 : DO k = 1, n_rep
3238 : CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
3239 18 : i_rep_val=k, i_vals=tmplist)
3240 56 : DO j = 1, SIZE(tmplist)
3241 38 : jj = jj + 1
3242 : END DO
3243 : END DO
3244 18 : IF (jj < 1) CPABORT("Need at least 1 atom to use ddapc constraints")
3245 18 : ddapc_restraint_control%natoms = jj
3246 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) THEN
3247 0 : DEALLOCATE (ddapc_restraint_control%atoms)
3248 : END IF
3249 54 : ALLOCATE (ddapc_restraint_control%atoms(ddapc_restraint_control%natoms))
3250 18 : jj = 0
3251 36 : DO k = 1, n_rep
3252 : CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
3253 18 : i_rep_val=k, i_vals=tmplist)
3254 56 : DO j = 1, SIZE(tmplist)
3255 20 : jj = jj + 1
3256 38 : ddapc_restraint_control%atoms(jj) = tmplist(j)
3257 : END DO
3258 : END DO
3259 :
3260 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) THEN
3261 0 : DEALLOCATE (ddapc_restraint_control%coeff)
3262 : END IF
3263 54 : ALLOCATE (ddapc_restraint_control%coeff(ddapc_restraint_control%natoms))
3264 38 : ddapc_restraint_control%coeff = 1.0_dp
3265 :
3266 : CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
3267 18 : n_rep_val=n_rep)
3268 18 : jj = 0
3269 20 : DO k = 1, n_rep
3270 : CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
3271 2 : i_rep_val=k, r_vals=rtmplist)
3272 22 : DO j = 1, SIZE(rtmplist)
3273 2 : jj = jj + 1
3274 2 : IF (jj > ddapc_restraint_control%natoms) THEN
3275 0 : CPABORT("Need the same number of coeff as there are atoms ")
3276 : END IF
3277 4 : ddapc_restraint_control%coeff(jj) = rtmplist(j)
3278 : END DO
3279 : END DO
3280 68 : IF (jj < ddapc_restraint_control%natoms .AND. jj /= 0) THEN
3281 0 : CPABORT("Need no or the same number of coeff as there are atoms.")
3282 : END IF
3283 : END DO
3284 14 : k = 0
3285 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
3286 18 : IF (qs_control%ddapc_restraint_control(i)%functional_form == &
3287 24 : do_ddapc_constraint) k = k + 1
3288 : END DO
3289 14 : IF (k == 2) CALL cp_abort(__LOCATION__, &
3290 0 : "Only a single constraint possible yet, try to use restraints instead ")
3291 :
3292 14 : END SUBROUTINE read_ddapc_section
3293 :
3294 : ! **************************************************************************************************
3295 : !> \brief ...
3296 : !> \param dft_control ...
3297 : !> \param efield_section ...
3298 : !> \param cell ...
3299 : ! **************************************************************************************************
3300 342 : SUBROUTINE read_efield_sections(dft_control, efield_section, cell)
3301 : TYPE(dft_control_type), POINTER :: dft_control
3302 : TYPE(section_vals_type), POINTER :: efield_section
3303 : TYPE(cell_type), OPTIONAL, POINTER :: cell
3304 :
3305 : CHARACTER(len=default_path_length) :: file_name
3306 : INTEGER :: i, io, j, n, unit_nr
3307 : LOGICAL :: amplitude_explicit, intensity_explicit
3308 342 : REAL(KIND=dp), DIMENSION(:), POINTER :: tmp_vals
3309 : TYPE(efield_type), POINTER :: efield
3310 : TYPE(section_vals_type), POINTER :: tmp_section
3311 :
3312 684 : DO i = 1, SIZE(dft_control%efield_fields)
3313 342 : NULLIFY (dft_control%efield_fields(i)%efield)
3314 1368 : ALLOCATE (dft_control%efield_fields(i)%efield)
3315 342 : efield => dft_control%efield_fields(i)%efield
3316 342 : NULLIFY (efield%envelop_i_vars, efield%envelop_r_vars)
3317 : CALL section_vals_val_get(efield_section, "INTENSITY", i_rep_section=i, &
3318 342 : r_val=efield%strength, explicit=intensity_explicit)
3319 : CALL section_vals_val_get(efield_section, "AMPLITUDE", i_rep_section=i, &
3320 342 : r_val=efield%amplitude, explicit=amplitude_explicit)
3321 :
3322 342 : IF (intensity_explicit .AND. amplitude_explicit) THEN
3323 0 : CPABORT("Both INTENSITY and AMPLITUDE provided in EFIELD section.")
3324 : END IF
3325 :
3326 342 : IF (intensity_explicit) THEN
3327 48 : efield%amplitude = SQRT(efield%strength/(3.50944_dp*10.0_dp**16))
3328 : END IF
3329 :
3330 342 : IF (amplitude_explicit) THEN
3331 0 : efield%strength = (3.50944_dp*10.0_dp**16)*(efield%amplitude)**2
3332 : END IF
3333 :
3334 : CALL section_vals_val_get(efield_section, "POLARISATION", i_rep_section=i, &
3335 342 : r_vals=tmp_vals)
3336 1026 : ALLOCATE (efield%polarisation(SIZE(tmp_vals)))
3337 2394 : efield%polarisation = tmp_vals
3338 342 : IF (PRESENT(cell)) THEN
3339 342 : IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, efield%polarisation(1:3))
3340 : END IF
3341 : CALL section_vals_val_get(efield_section, "PHASE", i_rep_section=i, &
3342 342 : r_val=efield%phase_offset)
3343 : CALL section_vals_val_get(efield_section, "ENVELOP", i_rep_section=i, &
3344 342 : i_val=efield%envelop_id)
3345 : CALL section_vals_val_get(efield_section, "WAVELENGTH", i_rep_section=i, &
3346 342 : r_val=efield%wavelength)
3347 : CALL section_vals_val_get(efield_section, "VEC_POT_INITIAL", i_rep_section=i, &
3348 342 : r_vals=tmp_vals)
3349 2394 : efield%vec_pot_initial = tmp_vals
3350 342 : IF (PRESENT(cell)) THEN
3351 342 : IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, efield%vec_pot_initial(1:3))
3352 : END IF
3353 :
3354 1026 : IF (efield%envelop_id == constant_env) THEN
3355 326 : ALLOCATE (efield%envelop_i_vars(2))
3356 326 : tmp_section => section_vals_get_subs_vals(efield_section, "CONSTANT_ENV", i_rep_section=i)
3357 : CALL section_vals_val_get(tmp_section, "START_STEP", &
3358 326 : i_val=efield%envelop_i_vars(1))
3359 : CALL section_vals_val_get(tmp_section, "END_STEP", &
3360 326 : i_val=efield%envelop_i_vars(2))
3361 16 : ELSE IF (efield%envelop_id == gaussian_env) THEN
3362 12 : ALLOCATE (efield%envelop_r_vars(2))
3363 12 : tmp_section => section_vals_get_subs_vals(efield_section, "GAUSSIAN_ENV", i_rep_section=i)
3364 : CALL section_vals_val_get(tmp_section, "T0", &
3365 12 : r_val=efield%envelop_r_vars(1))
3366 : CALL section_vals_val_get(tmp_section, "SIGMA", &
3367 12 : r_val=efield%envelop_r_vars(2))
3368 4 : ELSE IF (efield%envelop_id == ramp_env) THEN
3369 2 : ALLOCATE (efield%envelop_i_vars(4))
3370 2 : tmp_section => section_vals_get_subs_vals(efield_section, "RAMP_ENV", i_rep_section=i)
3371 : CALL section_vals_val_get(tmp_section, "START_STEP_IN", &
3372 2 : i_val=efield%envelop_i_vars(1))
3373 : CALL section_vals_val_get(tmp_section, "END_STEP_IN", &
3374 2 : i_val=efield%envelop_i_vars(2))
3375 : CALL section_vals_val_get(tmp_section, "START_STEP_OUT", &
3376 2 : i_val=efield%envelop_i_vars(3))
3377 : CALL section_vals_val_get(tmp_section, "END_STEP_OUT", &
3378 2 : i_val=efield%envelop_i_vars(4))
3379 2 : ELSE IF (efield%envelop_id == custom_env) THEN
3380 2 : tmp_section => section_vals_get_subs_vals(efield_section, "CUSTOM_ENV", i_rep_section=i)
3381 2 : CALL section_vals_val_get(tmp_section, "EFIELD_FILE_NAME", c_val=file_name)
3382 2 : CALL open_file(file_name=TRIM(file_name), file_action="READ", file_status="OLD", unit_number=unit_nr)
3383 : !Determine the number of lines in file
3384 2 : n = 0
3385 10 : DO WHILE (.TRUE.)
3386 12 : READ (unit_nr, *, iostat=io)
3387 12 : IF (io /= 0) EXIT
3388 10 : n = n + 1
3389 : END DO
3390 2 : REWIND (unit_nr)
3391 6 : ALLOCATE (efield%envelop_r_vars(n + 1))
3392 : !Store the timestep of the list in the first entry of the r_vars
3393 2 : CALL section_vals_val_get(tmp_section, "TIMESTEP", r_val=efield%envelop_r_vars(1))
3394 : !Read the file
3395 12 : DO j = 2, n + 1
3396 10 : READ (unit_nr, *) efield%envelop_r_vars(j)
3397 12 : efield%envelop_r_vars(j) = cp_unit_to_cp2k(efield%envelop_r_vars(j), "volt/m")
3398 : END DO
3399 2 : CALL close_file(unit_nr)
3400 : END IF
3401 : END DO
3402 342 : END SUBROUTINE read_efield_sections
3403 :
3404 : ! **************************************************************************************************
3405 : !> \brief reads the input parameters needed real time propagation
3406 : !> \param dft_control ...
3407 : !> \param rtp_section ...
3408 : !> \author fschiff
3409 : ! **************************************************************************************************
3410 2268 : SUBROUTINE read_rtp_section(dft_control, rtp_section)
3411 :
3412 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
3413 : TYPE(section_vals_type), POINTER :: rtp_section
3414 :
3415 : INTEGER :: i, j, n_elems
3416 324 : INTEGER, DIMENSION(:), POINTER :: tmp
3417 : LOGICAL :: is_present, linearize_bse_propagation, &
3418 : local_moment_possible
3419 : TYPE(section_vals_type), POINTER :: proj_mo_section, subsection
3420 :
3421 3888 : ALLOCATE (dft_control%rtp_control)
3422 : CALL section_vals_val_get(rtp_section, "MAX_ITER", &
3423 324 : i_val=dft_control%rtp_control%max_iter)
3424 : CALL section_vals_val_get(rtp_section, "MAT_EXP", &
3425 324 : i_val=dft_control%rtp_control%mat_exp)
3426 : CALL section_vals_val_get(rtp_section, "ASPC_ORDER", &
3427 324 : i_val=dft_control%rtp_control%aspc_order)
3428 : CALL section_vals_val_get(rtp_section, "EXP_ACCURACY", &
3429 324 : r_val=dft_control%rtp_control%eps_exp)
3430 : CALL section_vals_val_get(rtp_section, "RTBSE%_SECTION_PARAMETERS_", &
3431 324 : i_val=dft_control%rtp_control%rtp_method)
3432 : CALL section_vals_val_get(rtp_section, "RTBSE%RTBSE_HAMILTONIAN", &
3433 324 : i_val=dft_control%rtp_control%rtbse_ham)
3434 : CALL section_vals_val_get(rtp_section, "RTBSE%LINEARIZED_BSE_PROPAGATION", &
3435 324 : l_val=linearize_bse_propagation)
3436 : ! Change rtp_method to linearized bse. The section parameter also feeds bs_env%rtp_method,
3437 : ! which gates the W(w=0) build in the GW step - TDDFT there would dispatch the linearized
3438 : ! propagator with no screened interaction to propagate with, so reject the combination.
3439 324 : IF (linearize_bse_propagation) THEN
3440 58 : IF (dft_control%rtp_control%rtp_method /= rtp_method_bse) THEN
3441 : CALL cp_abort(__LOCATION__, &
3442 : "LINEARIZED_BSE_PROPAGATION requires the RTBSE section opened as "// &
3443 0 : "'&RTBSE' or '&RTBSE RTBSE', not '&RTBSE TDDFT'.")
3444 : END IF
3445 58 : dft_control%rtp_control%rtp_method = rtp_method_bse_linearized
3446 : END IF
3447 :
3448 : CALL section_vals_val_get(rtp_section, "PROPAGATOR", &
3449 324 : i_val=dft_control%rtp_control%propagator)
3450 : CALL section_vals_val_get(rtp_section, "EPS_ITER", &
3451 324 : r_val=dft_control%rtp_control%eps_ener)
3452 : CALL section_vals_val_get(rtp_section, "INITIAL_WFN", &
3453 324 : i_val=dft_control%rtp_control%initial_wfn)
3454 : CALL section_vals_val_get(rtp_section, "HFX_BALANCE_IN_CORE", &
3455 324 : l_val=dft_control%rtp_control%hfx_redistribute)
3456 : CALL section_vals_val_get(rtp_section, "APPLY_WFN_MIX_INIT_RESTART", &
3457 324 : l_val=dft_control%rtp_control%apply_wfn_mix_init_restart)
3458 : CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE", &
3459 324 : l_val=dft_control%rtp_control%apply_delta_pulse)
3460 : CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE_MAG", &
3461 324 : l_val=dft_control%rtp_control%apply_delta_pulse_mag)
3462 : CALL section_vals_val_get(rtp_section, "VELOCITY_GAUGE", &
3463 324 : l_val=dft_control%rtp_control%velocity_gauge)
3464 : CALL section_vals_val_get(rtp_section, "VG_COM_NL", &
3465 324 : l_val=dft_control%rtp_control%nl_gauge_transform)
3466 : CALL section_vals_val_get(rtp_section, "PERIODIC", &
3467 324 : l_val=dft_control%rtp_control%periodic)
3468 : CALL section_vals_val_get(rtp_section, "DENSITY_PROPAGATION", &
3469 324 : l_val=dft_control%rtp_control%linear_scaling)
3470 : CALL section_vals_val_get(rtp_section, "MCWEENY_MAX_ITER", &
3471 324 : i_val=dft_control%rtp_control%mcweeny_max_iter)
3472 : CALL section_vals_val_get(rtp_section, "ACCURACY_REFINEMENT", &
3473 324 : i_val=dft_control%rtp_control%acc_ref)
3474 : CALL section_vals_val_get(rtp_section, "MCWEENY_EPS", &
3475 324 : r_val=dft_control%rtp_control%mcweeny_eps)
3476 : CALL section_vals_val_get(rtp_section, "DELTA_PULSE_SCALE", &
3477 324 : r_val=dft_control%rtp_control%delta_pulse_scale)
3478 : CALL section_vals_val_get(rtp_section, "DELTA_PULSE_DIRECTION", &
3479 324 : i_vals=tmp)
3480 1296 : dft_control%rtp_control%delta_pulse_direction = tmp
3481 : CALL section_vals_val_get(rtp_section, "SC_CHECK_START", &
3482 324 : i_val=dft_control%rtp_control%sc_check_start)
3483 324 : proj_mo_section => section_vals_get_subs_vals(rtp_section, "PRINT%PROJECTION_MO")
3484 324 : CALL section_vals_get(proj_mo_section, explicit=is_present)
3485 324 : IF (is_present) THEN
3486 4 : IF (dft_control%rtp_control%linear_scaling) THEN
3487 : CALL cp_abort(__LOCATION__, &
3488 : "You have defined a time dependent projection of mos, but "// &
3489 : "only the density matrix is propagated (DENSITY_PROPAGATION "// &
3490 : ".TRUE.). Please either use MO-based real time DFT or do not "// &
3491 0 : "define any PRINT%PROJECTION_MO section")
3492 : END IF
3493 4 : dft_control%rtp_control%is_proj_mo = .TRUE.
3494 : ELSE
3495 320 : dft_control%rtp_control%is_proj_mo = .FALSE.
3496 : END IF
3497 : ! Moment trace
3498 : local_moment_possible = (dft_control%rtp_control%rtp_method == rtp_method_bse .OR. &
3499 : dft_control%rtp_control%rtp_method == rtp_method_bse_linearized) .OR. &
3500 324 : ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
3501 : ! TODO : Implement for other moment operators
3502 324 : subsection => section_vals_get_subs_vals(rtp_section, "PRINT%MOMENTS")
3503 324 : CALL section_vals_get(subsection, explicit=is_present)
3504 : ! Trigger the flag
3505 : dft_control%rtp_control%save_local_moments = &
3506 324 : is_present .OR. dft_control%rtp_control%save_local_moments
3507 324 : IF (is_present .AND. (.NOT. local_moment_possible)) THEN
3508 : CALL cp_abort(__LOCATION__, "Moments trace printing only "// &
3509 : "implemented in non-periodic systems in linear scaling. "// &
3510 0 : "Please use DFT%PRINT%MOMENTS for other printing.")
3511 : END IF
3512 : CALL section_vals_val_get(rtp_section, "PRINT%MOMENTS%REFERENCE", &
3513 324 : i_val=dft_control%rtp_control%moment_trace_ref_type)
3514 : CALL section_vals_val_get(rtp_section, "PRINT%MOMENTS%REFERENCE_POINT", &
3515 324 : r_vals=dft_control%rtp_control%moment_trace_user_ref_point)
3516 : ! Moment Fourier transform
3517 324 : subsection => section_vals_get_subs_vals(rtp_section, "PRINT%MOMENTS_FT")
3518 324 : CALL section_vals_get(subsection, explicit=is_present)
3519 : ! Trigger the flag
3520 : dft_control%rtp_control%save_local_moments = &
3521 324 : is_present .OR. dft_control%rtp_control%save_local_moments
3522 324 : IF (is_present .AND. (.NOT. local_moment_possible)) THEN
3523 : ! Not implemented
3524 : CALL cp_abort(__LOCATION__, "Moments Fourier transform printing "// &
3525 0 : "implemented only for non-periodic systems in linear scaling.")
3526 : END IF
3527 : ! General FT settings
3528 : CALL section_vals_val_get(rtp_section, "FT%DAMPING", &
3529 324 : r_val=dft_control%rtp_control%ft_damping)
3530 : CALL section_vals_val_get(rtp_section, "FT%START_TIME", &
3531 324 : r_val=dft_control%rtp_control%ft_t0)
3532 : ! Padé settings
3533 324 : subsection => section_vals_get_subs_vals(rtp_section, "FT%PADE")
3534 : CALL section_vals_val_get(subsection, "_SECTION_PARAMETERS_", &
3535 324 : l_val=dft_control%rtp_control%pade_requested)
3536 : CALL section_vals_val_get(subsection, "E_MIN", &
3537 324 : r_val=dft_control%rtp_control%pade_e_min)
3538 : CALL section_vals_val_get(subsection, "E_STEP", &
3539 324 : r_val=dft_control%rtp_control%pade_e_step)
3540 : CALL section_vals_val_get(subsection, "E_MAX", &
3541 324 : r_val=dft_control%rtp_control%pade_e_max)
3542 : CALL section_vals_val_get(subsection, "FIT_E_MIN", &
3543 324 : r_val=dft_control%rtp_control%pade_fit_e_min)
3544 : CALL section_vals_val_get(subsection, "FIT_E_MAX", &
3545 324 : r_val=dft_control%rtp_control%pade_fit_e_max)
3546 : ! If default settings used for fit_e_min/max, rewrite with appropriate values
3547 324 : IF (dft_control%rtp_control%pade_fit_e_min < 0) THEN
3548 324 : dft_control%rtp_control%pade_fit_e_min = dft_control%rtp_control%pade_e_min
3549 : END IF
3550 324 : IF (dft_control%rtp_control%pade_fit_e_max < 0) THEN
3551 324 : dft_control%rtp_control%pade_fit_e_max = dft_control%rtp_control%pade_e_max
3552 : END IF
3553 : ! Polarizability settings
3554 324 : subsection => section_vals_get_subs_vals(rtp_section, "PRINT%POLARIZABILITY")
3555 324 : CALL section_vals_get(subsection, explicit=is_present)
3556 : ! Trigger the flag
3557 : dft_control%rtp_control%save_local_moments = &
3558 324 : is_present .OR. dft_control%rtp_control%save_local_moments
3559 324 : IF (is_present .AND. (.NOT. local_moment_possible)) THEN
3560 : ! Not implemented
3561 : CALL cp_abort(__LOCATION__, "Polarizability printing "// &
3562 0 : "implemented only for non-periodic systems.")
3563 : END IF
3564 324 : CALL section_vals_val_get(subsection, "ELEMENT", explicit=is_present, n_rep_val=n_elems)
3565 324 : NULLIFY (dft_control%rtp_control%print_pol_elements)
3566 324 : IF (is_present) THEN
3567 : ! Explicit list of elements
3568 : ! Allocate the array
3569 0 : ALLOCATE (dft_control%rtp_control%print_pol_elements(n_elems, 2))
3570 0 : DO i = 1, n_elems
3571 0 : CALL section_vals_val_get(subsection, "ELEMENT", i_vals=tmp, i_rep_val=i)
3572 0 : dft_control%rtp_control%print_pol_elements(i, :) = tmp(:)
3573 : END DO
3574 : ! Do basic sanity checks for pol_element
3575 0 : DO i = 1, n_elems
3576 0 : DO j = 1, 2
3577 0 : IF (dft_control%rtp_control%print_pol_elements(i, j) > 3 .OR. &
3578 0 : dft_control%rtp_control%print_pol_elements(i, j) < 1) THEN
3579 0 : CPABORT("Polarisation tensor element not 1,2 or 3 in at least one index")
3580 : END IF
3581 : END DO
3582 : END DO
3583 : END IF
3584 :
3585 : ! Finally, allow printing of FT observables also in the case when they are not explicitly
3586 : ! required, but they are available, i.e. non-periodic linear scaling calculation
3587 : dft_control%rtp_control%save_local_moments = &
3588 : dft_control%rtp_control%save_local_moments .OR. &
3589 324 : ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
3590 :
3591 324 : END SUBROUTINE read_rtp_section
3592 : ! **************************************************************************************************
3593 : !> \brief Tries to guess the elements of polarization to print
3594 : !> \param dftc DFT parameters
3595 : !> \param elems 2D array, where the guessed element indeces are stored
3596 : !> \date 11.2025
3597 : !> \author Stepan Marek
3598 : ! **************************************************************************************************
3599 90 : SUBROUTINE guess_pol_elements(dftc, elems)
3600 : TYPE(dft_control_type) :: dftc
3601 : INTEGER, DIMENSION(:, :), POINTER :: elems
3602 :
3603 : INTEGER :: i, i_nonzero, n_nonzero
3604 : LOGICAL :: pol_vector_known
3605 : REAL(kind=dp), DIMENSION(3) :: pol_vector
3606 :
3607 90 : pol_vector_known = .FALSE.
3608 :
3609 : ! TODO : More relevant elements for magnetic pulse?
3610 90 : IF (dftc%rtp_control%apply_delta_pulse .OR. dftc%rtp_control%apply_delta_pulse_mag) THEN
3611 336 : pol_vector(:) = REAL(dftc%rtp_control%delta_pulse_direction(:), kind=dp)
3612 : ELSE
3613 : ! Maybe RT field is applied?
3614 24 : pol_vector(:) = dftc%efield_fields(1)%efield%polarisation(:)
3615 : END IF
3616 360 : IF (DOT_PRODUCT(pol_vector, pol_vector) > 0.0_dp) pol_vector_known = .TRUE.
3617 :
3618 : IF (.NOT. pol_vector_known) THEN
3619 0 : CPABORT("Cannot guess polarization elements - please specify!")
3620 : ELSE
3621 : ! Check whether just one element is non-zero
3622 : n_nonzero = 0
3623 360 : DO i = 1, 3
3624 360 : IF (pol_vector(i) /= 0.0_dp) THEN
3625 90 : n_nonzero = n_nonzero + 1
3626 90 : i_nonzero = i
3627 : END IF
3628 : END DO
3629 90 : IF (n_nonzero > 1) THEN
3630 : CALL cp_abort(__LOCATION__, &
3631 : "More than one non-zero field elements - "// &
3632 0 : "cannot guess polarizability elements - please specify!")
3633 90 : ELSE IF (n_nonzero == 0) THEN
3634 : CALL cp_abort(__LOCATION__, &
3635 : "No non-zero field elements - "// &
3636 0 : "cannot guess polarizability elements - please specify!")
3637 : ELSE
3638 : ! Clear guess can be made
3639 : NULLIFY (elems)
3640 90 : ALLOCATE (elems(3, 2))
3641 360 : DO i = 1, 3
3642 270 : elems(i, 1) = i
3643 360 : elems(i, 2) = i_nonzero
3644 : END DO
3645 : END IF
3646 : END IF
3647 90 : END SUBROUTINE guess_pol_elements
3648 :
3649 : ! **************************************************************************************************
3650 : !> \brief Parses the BLOCK_LIST keywords from the ADMM section
3651 : !> \param admm_control ...
3652 : !> \param dft_section ...
3653 : ! **************************************************************************************************
3654 524 : SUBROUTINE read_admm_block_list(admm_control, dft_section)
3655 : TYPE(admm_control_type), POINTER :: admm_control
3656 : TYPE(section_vals_type), POINTER :: dft_section
3657 :
3658 : INTEGER :: irep, list_size, n_rep
3659 524 : INTEGER, DIMENSION(:), POINTER :: tmplist
3660 :
3661 524 : NULLIFY (tmplist)
3662 :
3663 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
3664 524 : n_rep_val=n_rep)
3665 :
3666 1102 : ALLOCATE (admm_control%blocks(n_rep))
3667 :
3668 560 : DO irep = 1, n_rep
3669 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
3670 36 : i_rep_val=irep, i_vals=tmplist)
3671 36 : list_size = SIZE(tmplist)
3672 108 : ALLOCATE (admm_control%blocks(irep)%list(list_size))
3673 732 : admm_control%blocks(irep)%list(:) = tmplist(:)
3674 : END DO
3675 :
3676 524 : END SUBROUTINE read_admm_block_list
3677 :
3678 : ! **************************************************************************************************
3679 : !> \brief ...
3680 : !> \param dft_control ...
3681 : !> \param hairy_probes_section ...
3682 : !> \param
3683 : !> \param
3684 : ! **************************************************************************************************
3685 4 : SUBROUTINE read_hairy_probes_sections(dft_control, hairy_probes_section)
3686 : TYPE(dft_control_type), POINTER :: dft_control
3687 : TYPE(section_vals_type), POINTER :: hairy_probes_section
3688 :
3689 : INTEGER :: i, j, jj, kk, n_rep
3690 4 : INTEGER, DIMENSION(:), POINTER :: tmplist
3691 :
3692 12 : DO i = 1, SIZE(dft_control%probe)
3693 8 : NULLIFY (dft_control%probe(i)%atom_ids)
3694 :
3695 8 : CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, n_rep_val=n_rep)
3696 8 : jj = 0
3697 16 : DO kk = 1, n_rep
3698 8 : CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, i_rep_val=kk, i_vals=tmplist)
3699 16 : jj = jj + SIZE(tmplist)
3700 : END DO
3701 :
3702 8 : dft_control%probe(i)%natoms = jj
3703 8 : IF (dft_control%probe(i)%natoms < 1) THEN
3704 0 : CPABORT("Need at least 1 atom to use hair probes formalism")
3705 : END IF
3706 24 : ALLOCATE (dft_control%probe(i)%atom_ids(dft_control%probe(i)%natoms))
3707 :
3708 8 : jj = 0
3709 16 : DO kk = 1, n_rep
3710 8 : CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, i_rep_val=kk, i_vals=tmplist)
3711 24 : DO j = 1, SIZE(tmplist)
3712 8 : jj = jj + 1
3713 16 : dft_control%probe(i)%atom_ids(jj) = tmplist(j)
3714 : END DO
3715 : END DO
3716 :
3717 8 : CALL section_vals_val_get(hairy_probes_section, "MU", i_rep_section=i, r_val=dft_control%probe(i)%mu)
3718 :
3719 8 : CALL section_vals_val_get(hairy_probes_section, "T", i_rep_section=i, r_val=dft_control%probe(i)%T)
3720 :
3721 8 : CALL section_vals_val_get(hairy_probes_section, "ALPHA", i_rep_section=i, r_val=dft_control%probe(i)%alpha)
3722 :
3723 20 : CALL section_vals_val_get(hairy_probes_section, "eps_hp", i_rep_section=i, r_val=dft_control%probe(i)%eps_hp)
3724 : END DO
3725 :
3726 4 : END SUBROUTINE read_hairy_probes_sections
3727 : ! **************************************************************************************************
3728 :
3729 : END MODULE cp_control_utils
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