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, Dewar1977, Dewar1985, Elstner1998, Fattebert2002, Grimme2017, Hu2007, &
14 : Katbashev2025, Krack2000, Lippert1997, Lippert1999, Porezag1995, Pracht2019, Repasky2002, &
15 : Rocha2006, Schenter2008, Seifert1996, Souza2002, Stengel2009, Stewart1989, Stewart2007, &
16 : Thiel1992, Umari2002, VanVoorhis2015, VandeVondele2005a, VandeVondele2005b, Yin2017, &
17 : 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_units, ONLY: cp_unit_from_cp2k,&
37 : cp_unit_to_cp2k
38 : USE eeq_input, ONLY: read_eeq_param
39 : USE force_fields_input, ONLY: read_gp_section
40 : USE input_constants, ONLY: &
41 : admm1_type, admm2_type, admmp_type, admmq_type, admms_type, constant_env, custom_env, &
42 : do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
43 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
44 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
45 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
46 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
47 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
48 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
49 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
50 : do_admm_purify_none, do_admm_purify_none_dm, do_ddapc_constraint, do_ddapc_restraint, &
51 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
52 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
53 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
54 : do_method_rm1, do_method_xtb, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, &
55 : do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, &
56 : do_se_is_slater, do_se_lr_ewald, do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, &
57 : gapw_1c_large, gapw_1c_medium, gapw_1c_orb, gapw_1c_small, gapw_1c_very_large, &
58 : gaussian_env, gfn1xtb, gfn_tblite, kg_tnadd_embed, kg_tnadd_embed_ri, no_admm_type, &
59 : numerical, ramp_env, real_time_propagation, rtp_method_bse, sccs_andreussi, &
60 : sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
61 : sccs_fattebert_gygi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, &
62 : sic_mauri_us, sic_none, slater, tblite_cli_born_kernel_auto, &
63 : tblite_cli_solution_state_gsolv, tblite_cli_solvation_alpb, tblite_cli_solvation_cpcm, &
64 : tblite_cli_solvation_gb, tblite_cli_solvation_gbe, tblite_cli_solvation_gbsa, &
65 : tblite_guess_ceh, tblite_mixer_memory_inherit, tblite_scc_mixer_auto, &
66 : tblite_scc_mixer_cp2k, tblite_scc_mixer_none, tblite_scc_mixer_tblite, tblite_solver_gvd, &
67 : tblite_solver_gvr, tddfpt_dipole_length, tddfpt_kernel_stda, use_mom_ref_user, &
68 : xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
69 : USE input_cp2k_check, ONLY: xc_functionals_expand
70 : USE input_cp2k_dft, ONLY: create_dft_section
71 : USE input_enumeration_types, ONLY: enum_i2c,&
72 : enumeration_type
73 : USE input_keyword_types, ONLY: keyword_get,&
74 : keyword_type
75 : USE input_section_types, ONLY: &
76 : section_get_ival, section_get_keyword, section_release, section_type, section_vals_get, &
77 : section_vals_get_subs_vals, section_vals_type, section_vals_val_get, section_vals_val_set
78 : USE kinds, ONLY: default_path_length,&
79 : default_string_length,&
80 : dp
81 : USE mathconstants, ONLY: fourpi
82 : USE pair_potential_types, ONLY: pair_potential_reallocate
83 : USE periodic_table, ONLY: get_ptable_info
84 : USE qs_cdft_utils, ONLY: read_cdft_control_section
85 : USE smeagol_control_types, ONLY: read_smeagol_control
86 : USE string_utilities, ONLY: uppercase
87 : USE util, ONLY: sort
88 : USE xas_tdp_types, ONLY: read_xas_tdp_control
89 : USE xc, ONLY: xc_uses_kinetic_energy_density,&
90 : xc_uses_norm_drho
91 : USE xc_input_constants, ONLY: xc_deriv_collocate
92 : USE xc_write_output, ONLY: xc_write
93 : #include "./base/base_uses.f90"
94 :
95 : IMPLICIT NONE
96 :
97 : PRIVATE
98 :
99 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_utils'
100 :
101 : PUBLIC :: read_dft_control, &
102 : read_rixs_control, &
103 : read_mgrid_section, &
104 : read_qs_section, &
105 : read_tddfpt2_control, &
106 : write_dft_control, &
107 : write_qs_control, &
108 : write_admm_control, &
109 : read_ddapc_section
110 : CONTAINS
111 :
112 : ! **************************************************************************************************
113 : !> \brief ...
114 : !> \param dft_control ...
115 : !> \param dft_section ...
116 : !> \param cell ...
117 : ! **************************************************************************************************
118 151740 : SUBROUTINE read_dft_control(dft_control, dft_section, cell)
119 : TYPE(dft_control_type), POINTER :: dft_control
120 : TYPE(section_vals_type), POINTER :: dft_section
121 : TYPE(cell_type), OPTIONAL, POINTER :: cell
122 :
123 : CHARACTER(len=default_path_length) :: basis_set_file_name, &
124 : intensities_file_name, &
125 : potential_file_name
126 : CHARACTER(LEN=default_string_length), &
127 8430 : DIMENSION(:), POINTER :: tmpstringlist
128 : INTEGER :: admmtype, irep, isize, kg_tnadd_method, &
129 : method_id, nrep, xc_deriv_method_id
130 : LOGICAL :: at_end, do_hfx, do_ot, do_rpa_admm, do_rtp, exopt1, exopt2, exopt3, explicit, &
131 : is_present, l_param, local_moment_possible, native_skala_grid, not_SE, was_present
132 : REAL(KIND=dp) :: density_cut, gradient_cut, tau_cut
133 8430 : REAL(KIND=dp), DIMENSION(:), POINTER :: pol
134 : TYPE(cp_logger_type), POINTER :: logger
135 : TYPE(cp_parser_type) :: parser
136 : TYPE(section_vals_type), POINTER :: hairy_probes_section, hfx_section, kg_xc_fun_section, &
137 : kg_xc_section, maxwell_section, sccs_section, scf_section, tmp_section, xc_fun_section, &
138 : xc_gauxc_subsection, xc_section
139 :
140 8430 : was_present = .FALSE.
141 :
142 8430 : logger => cp_get_default_logger()
143 :
144 8430 : NULLIFY (kg_xc_fun_section, kg_xc_section, tmp_section, xc_fun_section, xc_section, xc_gauxc_subsection)
145 8430 : ALLOCATE (dft_control)
146 8430 : CALL dft_control_create(dft_control)
147 : ! determine wheather this is a semiempirical or DFTB run
148 : ! --> (no XC section needs to be provided)
149 8430 : not_SE = .TRUE.
150 8430 : CALL section_vals_val_get(dft_section, "QS%METHOD", i_val=method_id)
151 2426 : SELECT CASE (method_id)
152 : CASE (do_method_dftb, do_method_xtb, do_method_mndo, do_method_am1, do_method_pm3, do_method_pnnl, &
153 : do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_mndod)
154 8430 : not_SE = .FALSE.
155 : END SELECT
156 : ! Check for XC section and XC_FUNCTIONAL section
157 8430 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
158 8430 : CALL section_vals_get(xc_section, explicit=is_present)
159 8430 : IF (.NOT. is_present .AND. not_SE) THEN
160 0 : CPABORT("XC section missing.")
161 : END IF
162 8430 : IF (is_present) THEN
163 6020 : CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
164 6020 : CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
165 6020 : CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
166 : ! Perform numerical stability checks and possibly correct the issues
167 6020 : IF (density_cut <= EPSILON(0.0_dp)*100.0_dp) &
168 : CALL cp_warn(__LOCATION__, &
169 : "DENSITY_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
170 0 : "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
171 6020 : density_cut = MAX(EPSILON(0.0_dp)*100.0_dp, density_cut)
172 6020 : IF (gradient_cut <= EPSILON(0.0_dp)*100.0_dp) &
173 : CALL cp_warn(__LOCATION__, &
174 : "GRADIENT_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
175 0 : "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
176 6020 : gradient_cut = MAX(EPSILON(0.0_dp)*100.0_dp, gradient_cut)
177 6020 : IF (tau_cut <= EPSILON(0.0_dp)*100.0_dp) &
178 : CALL cp_warn(__LOCATION__, &
179 : "TAU_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
180 0 : "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
181 6020 : tau_cut = MAX(EPSILON(0.0_dp)*100.0_dp, tau_cut)
182 6020 : CALL section_vals_val_set(xc_section, "density_cutoff", r_val=density_cut)
183 6020 : CALL section_vals_val_set(xc_section, "gradient_cutoff", r_val=gradient_cut)
184 6020 : CALL section_vals_val_set(xc_section, "tau_cutoff", r_val=tau_cut)
185 : END IF
186 8430 : xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
187 8430 : CALL section_vals_get(xc_fun_section, explicit=is_present)
188 8430 : IF (.NOT. is_present .AND. not_SE) THEN
189 0 : CPABORT("XC_FUNCTIONAL section missing.")
190 : END IF
191 :
192 8430 : dft_control%use_gauxc = .FALSE.
193 8430 : IF (is_present) THEN
194 6020 : xc_gauxc_subsection => section_vals_get_subs_vals(xc_fun_section, "GAUXC")
195 6020 : CALL section_vals_get(xc_gauxc_subsection, explicit=dft_control%use_gauxc)
196 : END IF
197 :
198 8430 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
199 8430 : CALL section_vals_val_get(dft_section, "UKS", l_val=dft_control%uks)
200 8430 : CALL section_vals_val_get(dft_section, "ROKS", l_val=dft_control%roks)
201 8430 : IF (dft_control%uks .OR. dft_control%roks) THEN
202 1751 : dft_control%nspins = 2
203 : ELSE
204 6679 : dft_control%nspins = 1
205 : END IF
206 :
207 8430 : dft_control%lsd = (dft_control%nspins > 1)
208 8430 : dft_control%use_kinetic_energy_density = xc_uses_kinetic_energy_density(xc_fun_section, dft_control%lsd)
209 8430 : IF (dft_control%use_gauxc) THEN
210 : native_skala_grid = .FALSE.
211 62 : CALL section_vals_val_get(xc_gauxc_subsection, "NATIVE_GRID", l_val=native_skala_grid)
212 62 : IF (native_skala_grid) dft_control%use_kinetic_energy_density = .TRUE.
213 : END IF
214 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "KG_METHOD")
215 8430 : CALL section_vals_get(tmp_section, explicit=explicit)
216 8430 : IF (explicit) THEN
217 94 : CALL section_vals_val_get(tmp_section, "TNADD_METHOD", i_val=kg_tnadd_method)
218 94 : IF (kg_tnadd_method == kg_tnadd_embed .OR. kg_tnadd_method == kg_tnadd_embed_ri) THEN
219 72 : kg_xc_section => section_vals_get_subs_vals(tmp_section, "XC")
220 72 : kg_xc_fun_section => section_vals_get_subs_vals(kg_xc_section, "XC_FUNCTIONAL")
221 72 : CALL section_vals_get(kg_xc_fun_section, explicit=is_present)
222 72 : IF (is_present) THEN
223 : dft_control%use_kinetic_energy_density = dft_control%use_kinetic_energy_density .OR. &
224 : xc_uses_kinetic_energy_density(kg_xc_fun_section, &
225 76 : dft_control%lsd)
226 : END IF
227 : END IF
228 : END IF
229 :
230 8430 : xc_deriv_method_id = section_get_ival(xc_section, "XC_GRID%XC_DERIV")
231 : dft_control%drho_by_collocation = (xc_uses_norm_drho(xc_fun_section, dft_control%lsd) &
232 8430 : .AND. (xc_deriv_method_id == xc_deriv_collocate))
233 8430 : IF (dft_control%drho_by_collocation) THEN
234 0 : CPABORT("derivatives by collocation not implemented")
235 : END IF
236 :
237 : ! Automatic auxiliary basis set generation
238 8430 : CALL section_vals_val_get(dft_section, "AUTO_BASIS", n_rep_val=nrep)
239 16860 : DO irep = 1, nrep
240 8430 : CALL section_vals_val_get(dft_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
241 16860 : IF (SIZE(tmpstringlist) == 2) THEN
242 8430 : CALL uppercase(tmpstringlist(2))
243 8430 : SELECT CASE (tmpstringlist(2))
244 : CASE ("X")
245 94 : isize = -1
246 : CASE ("SMALL")
247 94 : isize = 0
248 : CASE ("MEDIUM")
249 54 : isize = 1
250 : CASE ("LARGE")
251 0 : isize = 2
252 : CASE ("HUGE")
253 8 : isize = 3
254 : CASE DEFAULT
255 8430 : CPWARN("Unknown basis size in AUTO_BASIS keyword:"//TRIM(tmpstringlist(1)))
256 : END SELECT
257 : !
258 8432 : SELECT CASE (tmpstringlist(1))
259 : CASE ("X")
260 : CASE ("RI_AUX")
261 2 : dft_control%auto_basis_ri_aux = isize
262 : CASE ("AUX_FIT")
263 0 : dft_control%auto_basis_aux_fit = isize
264 : CASE ("LRI_AUX")
265 0 : dft_control%auto_basis_lri_aux = isize
266 : CASE ("P_LRI_AUX")
267 0 : dft_control%auto_basis_p_lri_aux = isize
268 : CASE ("RI_HXC")
269 0 : dft_control%auto_basis_ri_hxc = isize
270 : CASE ("RI_XAS")
271 64 : dft_control%auto_basis_ri_xas = isize
272 : CASE ("RI_HFX")
273 90 : dft_control%auto_basis_ri_hfx = isize
274 : CASE DEFAULT
275 8430 : CPWARN("Unknown basis type in AUTO_BASIS keyword:"//TRIM(tmpstringlist(1)))
276 : END SELECT
277 : ELSE
278 : CALL cp_abort(__LOCATION__, &
279 0 : "AUTO_BASIS keyword in &DFT section has a wrong number of arguments.")
280 : END IF
281 : END DO
282 :
283 : !! check if we do wavefunction fitting
284 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD")
285 8430 : CALL section_vals_get(tmp_section, explicit=is_present)
286 : !
287 8430 : hfx_section => section_vals_get_subs_vals(xc_section, "HF")
288 8430 : CALL section_vals_get(hfx_section, explicit=do_hfx)
289 8430 : CALL section_vals_val_get(xc_section, "WF_CORRELATION%RI_RPA%ADMM", l_val=do_rpa_admm)
290 8430 : is_present = is_present .AND. (do_hfx .OR. do_rpa_admm)
291 : !
292 8430 : dft_control%do_admm = is_present
293 8430 : dft_control%do_admm_mo = .FALSE.
294 8430 : dft_control%do_admm_dm = .FALSE.
295 8430 : IF (is_present) THEN
296 : do_ot = .FALSE.
297 520 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=do_ot)
298 520 : CALL admm_control_create(dft_control%admm_control)
299 :
300 520 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_TYPE", i_val=admmtype)
301 520 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", explicit=exopt1)
302 520 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", explicit=exopt2)
303 520 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", explicit=exopt3)
304 520 : dft_control%admm_control%admm_type = admmtype
305 504 : SELECT CASE (admmtype)
306 : CASE (no_admm_type)
307 504 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
308 504 : dft_control%admm_control%purification_method = method_id
309 504 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", i_val=method_id)
310 504 : dft_control%admm_control%method = method_id
311 504 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", i_val=method_id)
312 504 : dft_control%admm_control%scaling_model = method_id
313 : CASE (admm1_type)
314 : ! METHOD BASIS_PROJECTION
315 : ! ADMM_PURIFICATION_METHOD choose
316 : ! EXCH_SCALING_MODEL NONE
317 2 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
318 2 : dft_control%admm_control%purification_method = method_id
319 2 : dft_control%admm_control%method = do_admm_basis_projection
320 2 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
321 : CASE (admm2_type)
322 : ! METHOD BASIS_PROJECTION
323 : ! ADMM_PURIFICATION_METHOD NONE
324 : ! EXCH_SCALING_MODEL NONE
325 2 : dft_control%admm_control%purification_method = do_admm_purify_none
326 2 : dft_control%admm_control%method = do_admm_basis_projection
327 2 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
328 : CASE (admms_type)
329 : ! ADMM_PURIFICATION_METHOD NONE
330 : ! METHOD CHARGE_CONSTRAINED_PROJECTION
331 : ! EXCH_SCALING_MODEL MERLOT
332 8 : dft_control%admm_control%purification_method = do_admm_purify_none
333 8 : dft_control%admm_control%method = do_admm_charge_constrained_projection
334 8 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
335 : CASE (admmp_type)
336 : ! ADMM_PURIFICATION_METHOD NONE
337 : ! METHOD BASIS_PROJECTION
338 : ! EXCH_SCALING_MODEL MERLOT
339 2 : dft_control%admm_control%purification_method = do_admm_purify_none
340 2 : dft_control%admm_control%method = do_admm_basis_projection
341 2 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
342 : CASE (admmq_type)
343 : ! ADMM_PURIFICATION_METHOD NONE
344 : ! METHOD CHARGE_CONSTRAINED_PROJECTION
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_charge_constrained_projection
348 2 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
349 : CASE DEFAULT
350 : CALL cp_abort(__LOCATION__, &
351 520 : "ADMM_TYPE keyword in &AUXILIARY_DENSITY_MATRIX_METHOD section has a wrong value.")
352 : END SELECT
353 :
354 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EPS_FILTER", &
355 520 : r_val=dft_control%admm_control%eps_filter)
356 :
357 520 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_CORRECTION_FUNC", i_val=method_id)
358 520 : dft_control%admm_control%aux_exch_func = method_id
359 :
360 : ! parameters for X functional
361 520 : dft_control%admm_control%aux_exch_func_param = .FALSE.
362 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A1", explicit=explicit, &
363 520 : r_val=dft_control%admm_control%aux_x_param(1))
364 520 : IF (explicit) dft_control%admm_control%aux_exch_func_param = .TRUE.
365 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A2", explicit=explicit, &
366 520 : r_val=dft_control%admm_control%aux_x_param(2))
367 520 : IF (explicit) dft_control%admm_control%aux_exch_func_param = .TRUE.
368 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_GAMMA", explicit=explicit, &
369 520 : r_val=dft_control%admm_control%aux_x_param(3))
370 520 : IF (explicit) dft_control%admm_control%aux_exch_func_param = .TRUE.
371 :
372 520 : CALL read_admm_block_list(dft_control%admm_control, dft_section)
373 :
374 : ! check for double assignments
375 2 : SELECT CASE (admmtype)
376 : CASE (admm2_type)
377 2 : IF (exopt2) CALL cp_warn(__LOCATION__, &
378 0 : "Value of ADMM_PURIFICATION_METHOD keyword will be overwritten with ADMM_TYPE selections.")
379 2 : IF (exopt3) CALL cp_warn(__LOCATION__, &
380 0 : "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
381 : CASE (admm1_type, admms_type, admmp_type, admmq_type)
382 14 : IF (exopt1) CALL cp_warn(__LOCATION__, &
383 0 : "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
384 14 : IF (exopt2) CALL cp_warn(__LOCATION__, &
385 0 : "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
386 14 : IF (exopt3) CALL cp_warn(__LOCATION__, &
387 520 : "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
388 : END SELECT
389 :
390 : ! In the case of charge-constrained projection (e.g. according to Merlot),
391 : ! there is no purification needed and hence, do_admm_purify_none has to be set.
392 :
393 : IF ((dft_control%admm_control%method == do_admm_blocking_purify_full .OR. &
394 : dft_control%admm_control%method == do_admm_blocked_projection) &
395 520 : .AND. dft_control%admm_control%scaling_model == do_admm_exch_scaling_merlot) THEN
396 0 : CPABORT("ADMM: Blocking and Merlot scaling are mutually exclusive.")
397 : END IF
398 :
399 520 : IF (dft_control%admm_control%method == do_admm_charge_constrained_projection .AND. &
400 : dft_control%admm_control%purification_method /= do_admm_purify_none) THEN
401 : CALL cp_abort(__LOCATION__, &
402 : "ADMM: In the case of METHOD=CHARGE_CONSTRAINED_PROJECTION, "// &
403 0 : "ADMM_PURIFICATION_METHOD=NONE has to be set.")
404 : END IF
405 :
406 520 : IF (dft_control%admm_control%purification_method == do_admm_purify_mo_diag .OR. &
407 : dft_control%admm_control%purification_method == do_admm_purify_mo_no_diag) THEN
408 62 : IF (dft_control%admm_control%method /= do_admm_basis_projection) &
409 0 : CPABORT("ADMM: Chosen purification requires BASIS_PROJECTION")
410 :
411 62 : IF (.NOT. do_ot) CPABORT("ADMM: MO-based purification requires OT.")
412 : END IF
413 :
414 520 : IF (dft_control%admm_control%purification_method == do_admm_purify_none_dm .OR. &
415 : dft_control%admm_control%purification_method == do_admm_purify_mcweeny) THEN
416 14 : dft_control%do_admm_dm = .TRUE.
417 : ELSE
418 506 : dft_control%do_admm_mo = .TRUE.
419 : END IF
420 : END IF
421 :
422 : ! Set restricted to true, if both OT and ROKS are requested
423 : !MK in principle dft_control%restricted could be dropped completely like the
424 : !MK input key by using only dft_control%roks now
425 8430 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=l_param)
426 8430 : dft_control%restricted = (dft_control%roks .AND. l_param)
427 :
428 8430 : CALL section_vals_val_get(dft_section, "CHARGE", i_val=dft_control%charge)
429 8430 : CALL section_vals_val_get(dft_section, "MULTIPLICITY", i_val=dft_control%multiplicity)
430 8430 : CALL section_vals_val_get(dft_section, "RELAX_MULTIPLICITY", r_val=dft_control%relax_multiplicity)
431 8430 : IF (dft_control%relax_multiplicity > 0.0_dp) THEN
432 10 : IF (.NOT. dft_control%uks) &
433 : CALL cp_abort(__LOCATION__, "The option RELAX_MULTIPLICITY is only valid for "// &
434 0 : "unrestricted Kohn-Sham (UKS) calculations")
435 : END IF
436 :
437 : !Read the HAIR PROBES input section if present
438 8430 : hairy_probes_section => section_vals_get_subs_vals(dft_section, "HAIRY_PROBES")
439 8430 : CALL section_vals_get(hairy_probes_section, n_repetition=nrep, explicit=is_present)
440 :
441 8430 : IF (is_present) THEN
442 4 : dft_control%hairy_probes = .TRUE.
443 20 : ALLOCATE (dft_control%probe(nrep))
444 4 : CALL read_hairy_probes_sections(dft_control, hairy_probes_section)
445 : END IF
446 :
447 : ! check for the presence of the low spin roks section
448 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "LOW_SPIN_ROKS")
449 8430 : CALL section_vals_get(tmp_section, explicit=dft_control%low_spin_roks)
450 :
451 8430 : dft_control%sic_method_id = sic_none
452 8430 : dft_control%sic_scaling_a = 1.0_dp
453 8430 : dft_control%sic_scaling_b = 1.0_dp
454 :
455 : ! DFT+U
456 8430 : dft_control%dft_plus_u = .FALSE.
457 8430 : CALL section_vals_val_get(dft_section, "PLUS_U_METHOD", i_val=method_id)
458 8430 : dft_control%plus_u_method_id = method_id
459 :
460 : ! Smearing in use
461 8430 : dft_control%smear = .FALSE.
462 :
463 : ! Surface dipole correction
464 8430 : dft_control%correct_surf_dip = .FALSE.
465 8430 : CALL section_vals_val_get(dft_section, "SURFACE_DIPOLE_CORRECTION", l_val=dft_control%correct_surf_dip)
466 8430 : CALL section_vals_val_get(dft_section, "SURF_DIP_DIR", i_val=dft_control%dir_surf_dip)
467 8430 : dft_control%pos_dir_surf_dip = -1.0_dp
468 8430 : CALL section_vals_val_get(dft_section, "SURF_DIP_POS", r_val=dft_control%pos_dir_surf_dip)
469 : ! another logical variable, surf_dip_correct_switch, is introduced for
470 : ! implementation of "SURF_DIP_SWITCH" [SGh]
471 8430 : dft_control%switch_surf_dip = .FALSE.
472 8430 : dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
473 8430 : CALL section_vals_val_get(dft_section, "SURF_DIP_SWITCH", l_val=dft_control%switch_surf_dip)
474 8430 : dft_control%correct_el_density_dip = .FALSE.
475 8430 : CALL section_vals_val_get(dft_section, "CORE_CORR_DIP", l_val=dft_control%correct_el_density_dip)
476 8430 : IF (dft_control%correct_el_density_dip) THEN
477 4 : IF (dft_control%correct_surf_dip) THEN
478 : ! Do nothing, move on
479 : ELSE
480 0 : dft_control%correct_el_density_dip = .FALSE.
481 0 : CPWARN("CORE_CORR_DIP keyword is activated only if SURFACE_DIPOLE_CORRECTION is TRUE")
482 : END IF
483 : END IF
484 :
485 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
486 8430 : c_val=basis_set_file_name)
487 : CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
488 8430 : c_val=potential_file_name)
489 :
490 : ! Read the input section
491 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "sic")
492 : CALL section_vals_val_get(tmp_section, "SIC_METHOD", &
493 8430 : i_val=dft_control%sic_method_id)
494 : CALL section_vals_val_get(tmp_section, "ORBITAL_SET", &
495 8430 : i_val=dft_control%sic_list_id)
496 : CALL section_vals_val_get(tmp_section, "SIC_SCALING_A", &
497 8430 : r_val=dft_control%sic_scaling_a)
498 : CALL section_vals_val_get(tmp_section, "SIC_SCALING_B", &
499 8430 : r_val=dft_control%sic_scaling_b)
500 :
501 8430 : do_rtp = .FALSE.
502 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
503 8430 : CALL section_vals_get(tmp_section, explicit=is_present)
504 8430 : IF (is_present) THEN
505 256 : CALL read_rtp_section(dft_control, tmp_section)
506 256 : do_rtp = .TRUE.
507 : END IF
508 :
509 : ! Read the input section
510 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "XAS")
511 8430 : CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_calculation)
512 8430 : IF (dft_control%do_xas_calculation) THEN
513 : ! Override with section parameter
514 : CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
515 42 : l_val=dft_control%do_xas_calculation)
516 : END IF
517 :
518 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "XAS_TDP")
519 8430 : CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_tdp_calculation)
520 8430 : IF (dft_control%do_xas_tdp_calculation) THEN
521 : ! Override with section parameter
522 : CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
523 52 : l_val=dft_control%do_xas_tdp_calculation)
524 : END IF
525 :
526 : ! Read the finite field input section
527 8430 : dft_control%apply_efield = .FALSE.
528 8430 : dft_control%apply_efield_field = .FALSE. !this is for RTP
529 8430 : dft_control%apply_vector_potential = .FALSE. !this is for RTP
530 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "EFIELD")
531 8430 : CALL section_vals_get(tmp_section, n_repetition=nrep, explicit=is_present)
532 8430 : IF (is_present) THEN
533 1240 : ALLOCATE (dft_control%efield_fields(nrep))
534 310 : CALL read_efield_sections(dft_control, tmp_section, cell)
535 310 : IF (do_rtp) THEN
536 24 : IF (.NOT. dft_control%rtp_control%velocity_gauge) THEN
537 16 : dft_control%apply_efield_field = .TRUE.
538 : ELSE
539 8 : dft_control%apply_vector_potential = .TRUE.
540 : ! Use this input value of vector potential to (re)start RTP
541 32 : dft_control%rtp_control%vec_pot = dft_control%efield_fields(1)%efield%vec_pot_initial
542 : END IF
543 : ELSE
544 286 : dft_control%apply_efield = .TRUE.
545 286 : CPASSERT(nrep == 1)
546 : END IF
547 : END IF
548 :
549 : ! Now, can try to guess polarisation in rtp
550 8430 : IF (do_rtp) THEN
551 : ! tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION%PRINT%POLARIZABILITY")
552 : ! CALL section_vals_get(tmp_section, explicit=is_present)
553 : local_moment_possible = (dft_control%rtp_control%rtp_method == rtp_method_bse) .OR. &
554 256 : ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
555 32 : IF (local_moment_possible .AND. (.NOT. ASSOCIATED(dft_control%rtp_control%print_pol_elements))) THEN
556 32 : tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
557 : CALL guess_pol_elements(dft_control, &
558 32 : dft_control%rtp_control%print_pol_elements)
559 : END IF
560 : END IF
561 :
562 : ! Read the finite field input section for periodic fields
563 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "PERIODIC_EFIELD")
564 8430 : CALL section_vals_get(tmp_section, explicit=dft_control%apply_period_efield)
565 8430 : IF (dft_control%apply_period_efield) THEN
566 532 : ALLOCATE (dft_control%period_efield)
567 76 : CALL section_vals_val_get(tmp_section, "POLARISATION", r_vals=pol)
568 532 : dft_control%period_efield%polarisation(1:3) = pol(1:3)
569 76 : IF (PRESENT(cell)) THEN
570 76 : IF (ASSOCIATED(cell)) &
571 76 : CALL cell_transform_input_cartesian(cell, dft_control%period_efield%polarisation(1:3))
572 : END IF
573 76 : CALL section_vals_val_get(tmp_section, "D_FILTER", r_vals=pol)
574 532 : dft_control%period_efield%d_filter(1:3) = pol(1:3)
575 76 : IF (PRESENT(cell)) THEN
576 76 : IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, dft_control%period_efield%d_filter(1:3))
577 : END IF
578 : CALL section_vals_val_get(tmp_section, "INTENSITY", &
579 76 : r_val=dft_control%period_efield%strength)
580 76 : dft_control%period_efield%displacement_field = .FALSE.
581 : CALL section_vals_val_get(tmp_section, "DISPLACEMENT_FIELD", &
582 76 : l_val=dft_control%period_efield%displacement_field)
583 :
584 76 : CALL section_vals_val_get(tmp_section, "INTENSITY_LIST", r_vals=pol)
585 :
586 76 : CALL section_vals_val_get(tmp_section, "INTENSITIES_FILE_NAME", c_val=intensities_file_name)
587 :
588 76 : IF (SIZE(pol) > 1 .OR. pol(1) /= 0.0_dp) THEN
589 : ! if INTENSITY_LIST is present, INTENSITY and INTENSITIES_FILE_NAME must not be present
590 2 : IF (dft_control%period_efield%strength /= 0.0_dp .OR. intensities_file_name /= "") THEN
591 : CALL cp_abort(__LOCATION__, "[PERIODIC FIELD] Only one of INTENSITY, INTENSITY_LIST "// &
592 0 : "or INTENSITIES_FILE_NAME can be specified.")
593 : END IF
594 :
595 6 : ALLOCATE (dft_control%period_efield%strength_list(SIZE(pol)))
596 50 : dft_control%period_efield%strength_list(1:SIZE(pol)) = pol(1:SIZE(pol))
597 : END IF
598 :
599 76 : IF (intensities_file_name /= "") THEN
600 : ! if INTENSITIES_FILE_NAME is present, INTENSITY must not be present
601 2 : IF (dft_control%period_efield%strength /= 0.0_dp) THEN
602 : CALL cp_abort(__LOCATION__, "[PERIODIC FIELD] Only one of INTENSITY, INTENSITY_LIST "// &
603 0 : "or INTENSITIES_FILE_NAME can be specified.")
604 : END IF
605 :
606 2 : CALL parser_create(parser, intensities_file_name)
607 :
608 2 : nrep = 0
609 24 : DO WHILE (.TRUE.)
610 26 : CALL parser_read_line(parser, 1, at_end)
611 26 : IF (at_end) EXIT
612 24 : nrep = nrep + 1
613 : END DO
614 :
615 2 : IF (nrep == 0) THEN
616 0 : CPABORT("[PERIODIC FIELD] No intensities found in INTENSITIES_FILE_NAME")
617 : END IF
618 :
619 6 : ALLOCATE (dft_control%period_efield%strength_list(nrep))
620 :
621 2 : CALL parser_reset(parser)
622 26 : DO irep = 1, nrep
623 24 : CALL parser_read_line(parser, 1)
624 26 : READ (parser%input_line, *) dft_control%period_efield%strength_list(irep)
625 : END DO
626 :
627 4 : CALL parser_release(parser)
628 : END IF
629 :
630 : CALL section_vals_val_get(tmp_section, "START_FRAME", &
631 76 : i_val=dft_control%period_efield%start_frame)
632 : CALL section_vals_val_get(tmp_section, "END_FRAME", &
633 76 : i_val=dft_control%period_efield%end_frame)
634 :
635 76 : IF (dft_control%period_efield%end_frame /= -1) THEN
636 : ! check if valid bounds are given
637 : ! if an end frame is given, the number of active frames must be a
638 : ! multiple of the number of intensities
639 4 : IF (dft_control%period_efield%start_frame > dft_control%period_efield%end_frame) THEN
640 0 : CPABORT("[PERIODIC FIELD] START_FRAME > END_FRAME")
641 4 : ELSE IF (dft_control%period_efield%start_frame < 1) THEN
642 0 : CPABORT("[PERIODIC FIELD] START_FRAME < 1")
643 4 : ELSE IF (MOD(dft_control%period_efield%end_frame - &
644 : dft_control%period_efield%start_frame + 1, SIZE(pol)) /= 0) THEN
645 : CALL cp_abort(__LOCATION__, &
646 0 : "[PERIODIC FIELD] Number of active frames must be a multiple of the number of intensities")
647 : END IF
648 : END IF
649 :
650 : ! periodic fields don't work with RTP
651 76 : CPASSERT(.NOT. do_rtp)
652 76 : IF (dft_control%period_efield%displacement_field) THEN
653 16 : CALL cite_reference(Stengel2009)
654 : ELSE
655 60 : CALL cite_reference(Souza2002)
656 60 : CALL cite_reference(Umari2002)
657 : END IF
658 : END IF
659 :
660 : ! Read the external potential input section
661 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_POTENTIAL")
662 8430 : CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_potential)
663 8430 : IF (dft_control%apply_external_potential) THEN
664 16 : CALL expot_control_create(dft_control%expot_control)
665 : CALL section_vals_val_get(tmp_section, "READ_FROM_CUBE", &
666 16 : l_val=dft_control%expot_control%read_from_cube)
667 : CALL section_vals_val_get(tmp_section, "STATIC", &
668 16 : l_val=dft_control%expot_control%static)
669 : CALL section_vals_val_get(tmp_section, "SCALING_FACTOR", &
670 16 : r_val=dft_control%expot_control%scaling_factor)
671 : ! External potential using Maxwell equation
672 16 : maxwell_section => section_vals_get_subs_vals(tmp_section, "MAXWELL")
673 16 : CALL section_vals_get(maxwell_section, explicit=is_present)
674 16 : IF (is_present) THEN
675 0 : dft_control%expot_control%maxwell_solver = .TRUE.
676 0 : CALL maxwell_control_create(dft_control%maxwell_control)
677 : ! read the input values from Maxwell section
678 : CALL section_vals_val_get(maxwell_section, "TEST_REAL", &
679 0 : r_val=dft_control%maxwell_control%real_test)
680 : CALL section_vals_val_get(maxwell_section, "TEST_INTEGER", &
681 0 : i_val=dft_control%maxwell_control%int_test)
682 : CALL section_vals_val_get(maxwell_section, "TEST_LOGICAL", &
683 0 : l_val=dft_control%maxwell_control%log_test)
684 : ELSE
685 16 : dft_control%expot_control%maxwell_solver = .FALSE.
686 : END IF
687 : END IF
688 :
689 : ! Read the SCCS input section if present
690 8430 : sccs_section => section_vals_get_subs_vals(dft_section, "SCCS")
691 8430 : CALL section_vals_get(sccs_section, explicit=is_present)
692 8430 : IF (is_present) THEN
693 : ! Check section parameter if SCCS is activated
694 : CALL section_vals_val_get(sccs_section, "_SECTION_PARAMETERS_", &
695 10 : l_val=dft_control%do_sccs)
696 10 : IF (dft_control%do_sccs) THEN
697 10 : ALLOCATE (dft_control%sccs_control)
698 : CALL section_vals_val_get(sccs_section, "RELATIVE_PERMITTIVITY", &
699 10 : r_val=dft_control%sccs_control%epsilon_solvent)
700 : CALL section_vals_val_get(sccs_section, "ALPHA", &
701 10 : r_val=dft_control%sccs_control%alpha_solvent)
702 : CALL section_vals_val_get(sccs_section, "BETA", &
703 10 : r_val=dft_control%sccs_control%beta_solvent)
704 : CALL section_vals_val_get(sccs_section, "DELTA_RHO", &
705 10 : r_val=dft_control%sccs_control%delta_rho)
706 : CALL section_vals_val_get(sccs_section, "DERIVATIVE_METHOD", &
707 10 : i_val=dft_control%sccs_control%derivative_method)
708 : CALL section_vals_val_get(sccs_section, "METHOD", &
709 10 : i_val=dft_control%sccs_control%method_id)
710 : CALL section_vals_val_get(sccs_section, "EPS_SCCS", &
711 10 : r_val=dft_control%sccs_control%eps_sccs)
712 : CALL section_vals_val_get(sccs_section, "EPS_SCF", &
713 10 : r_val=dft_control%sccs_control%eps_scf)
714 : CALL section_vals_val_get(sccs_section, "GAMMA", &
715 10 : r_val=dft_control%sccs_control%gamma_solvent)
716 : CALL section_vals_val_get(sccs_section, "MAX_ITER", &
717 10 : i_val=dft_control%sccs_control%max_iter)
718 : CALL section_vals_val_get(sccs_section, "MIXING", &
719 10 : r_val=dft_control%sccs_control%mixing)
720 18 : SELECT CASE (dft_control%sccs_control%method_id)
721 : CASE (sccs_andreussi)
722 8 : tmp_section => section_vals_get_subs_vals(sccs_section, "ANDREUSSI")
723 : CALL section_vals_val_get(tmp_section, "RHO_MAX", &
724 8 : r_val=dft_control%sccs_control%rho_max)
725 : CALL section_vals_val_get(tmp_section, "RHO_MIN", &
726 8 : r_val=dft_control%sccs_control%rho_min)
727 8 : IF (dft_control%sccs_control%rho_max < dft_control%sccs_control%rho_min) THEN
728 : CALL cp_abort(__LOCATION__, &
729 : "The SCCS parameter RHO_MAX is smaller than RHO_MIN. "// &
730 0 : "Please, check your input!")
731 : END IF
732 8 : CALL cite_reference(Andreussi2012)
733 : CASE (sccs_fattebert_gygi)
734 2 : tmp_section => section_vals_get_subs_vals(sccs_section, "FATTEBERT-GYGI")
735 : CALL section_vals_val_get(tmp_section, "BETA", &
736 2 : r_val=dft_control%sccs_control%beta)
737 2 : IF (dft_control%sccs_control%beta < 0.5_dp) THEN
738 : CALL cp_abort(__LOCATION__, &
739 : "A value smaller than 0.5 for the SCCS parameter beta "// &
740 0 : "causes numerical problems. Please, check your input!")
741 : END IF
742 : CALL section_vals_val_get(tmp_section, "RHO_ZERO", &
743 2 : r_val=dft_control%sccs_control%rho_zero)
744 2 : CALL cite_reference(Fattebert2002)
745 : CASE DEFAULT
746 10 : CPABORT("Invalid SCCS model specified. Please, check your input!")
747 : END SELECT
748 10 : CALL cite_reference(Yin2017)
749 : END IF
750 : END IF
751 :
752 : ! Read the planar counter charge section
753 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "PLANAR_COUNTER_CHARGE")
754 8430 : CALL section_vals_get(tmp_section, explicit=is_present)
755 8430 : IF (is_present) THEN
756 : ! Check section parameter if planar counter charge is activated
757 : CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
758 2 : l_val=dft_control%do_pcc)
759 2 : IF (dft_control%do_pcc) THEN
760 2 : ALLOCATE (dft_control%pcc_control)
761 : CALL section_vals_val_get(tmp_section, "DIST_EDGE", &
762 2 : r_val=dft_control%pcc_control%dist_edge)
763 : CALL section_vals_val_get(tmp_section, "GAU_C", &
764 2 : r_val=dft_control%pcc_control%gau_c)
765 : CALL section_vals_val_get(tmp_section, "PARALLEL_PLANE", &
766 2 : i_val=dft_control%pcc_control%surf_normal)
767 : END IF
768 : END IF
769 :
770 : ! Read the planar averaged Hartree potential section
771 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "PLANAR_AVERAGED_V_HARTREE")
772 8430 : CALL section_vals_get(tmp_section, explicit=is_present)
773 8430 : IF (is_present) THEN
774 : ! Check section parameter if the planar-averaged potential is activated
775 : CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
776 2 : l_val=dft_control%do_paep)
777 2 : IF (dft_control%do_paep) THEN
778 2 : ALLOCATE (dft_control%paep_control)
779 : CALL section_vals_val_get(tmp_section, "PARALLEL_PLANE", &
780 2 : i_val=dft_control%paep_control%surf_normal)
781 : END IF
782 : END IF
783 :
784 : ! ZMP added input sections
785 : ! Read the external density input section
786 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_DENSITY")
787 8430 : CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_density)
788 :
789 : ! Read the external vxc input section
790 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_VXC")
791 8430 : CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_vxc)
792 :
793 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "LOCALIZE")
794 8430 : CALL section_vals_val_get(tmp_section, "EACH", i_val=dft_control%localize_each)
795 :
796 : ! SMEAGOL interface
797 8430 : tmp_section => section_vals_get_subs_vals(dft_section, "SMEAGOL")
798 8430 : CALL read_smeagol_control(dft_control%smeagol_control, tmp_section)
799 :
800 25290 : END SUBROUTINE read_dft_control
801 :
802 : ! **************************************************************************************************
803 : !> \brief Reads the input and stores in the rixs_control_type
804 : !> \param rixs_control ...
805 : !> \param rixs_section ...
806 : !> \param qs_control ...
807 : ! **************************************************************************************************
808 32 : SUBROUTINE read_rixs_control(rixs_control, rixs_section, qs_control)
809 : TYPE(rixs_control_type), POINTER :: rixs_control
810 : TYPE(section_vals_type), POINTER :: rixs_section
811 : TYPE(qs_control_type), POINTER :: qs_control
812 :
813 : TYPE(section_vals_type), POINTER :: td_section, xas_section
814 :
815 32 : CALL section_vals_val_get(rixs_section, "_SECTION_PARAMETERS_", l_val=rixs_control%enabled)
816 :
817 32 : CALL section_vals_val_get(rixs_section, "CORE_STATES", i_val=rixs_control%core_states)
818 32 : CALL section_vals_val_get(rixs_section, "VALENCE_STATES", i_val=rixs_control%valence_states)
819 :
820 32 : td_section => section_vals_get_subs_vals(rixs_section, "TDDFPT")
821 32 : CALL read_tddfpt2_control(rixs_control%tddfpt2_control, td_section, qs_control)
822 :
823 32 : xas_section => section_vals_get_subs_vals(rixs_section, "XAS_TDP")
824 32 : CALL read_xas_tdp_control(rixs_control%xas_tdp_control, xas_section)
825 :
826 32 : END SUBROUTINE read_rixs_control
827 :
828 : ! **************************************************************************************************
829 : !> \brief ...
830 : !> \param qs_control ...
831 : !> \param dft_section ...
832 : ! **************************************************************************************************
833 8430 : SUBROUTINE read_mgrid_section(qs_control, dft_section)
834 :
835 : TYPE(qs_control_type), INTENT(INOUT) :: qs_control
836 : TYPE(section_vals_type), POINTER :: dft_section
837 :
838 : CHARACTER(len=*), PARAMETER :: routineN = 'read_mgrid_section'
839 :
840 : INTEGER :: handle, igrid_level, ngrid_level
841 : LOGICAL :: explicit, multigrid_set
842 : REAL(dp) :: cutoff
843 8430 : REAL(dp), DIMENSION(:), POINTER :: cutofflist
844 : TYPE(section_vals_type), POINTER :: mgrid_section
845 :
846 8430 : CALL timeset(routineN, handle)
847 :
848 8430 : NULLIFY (mgrid_section, cutofflist)
849 8430 : mgrid_section => section_vals_get_subs_vals(dft_section, "MGRID")
850 :
851 8430 : CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=ngrid_level)
852 8430 : CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set)
853 8430 : CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=cutoff)
854 8430 : CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", r_val=qs_control%progression_factor)
855 8430 : CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=qs_control%commensurate_mgrids)
856 8430 : CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=qs_control%realspace_mgrids)
857 8430 : CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=qs_control%relative_cutoff)
858 : CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
859 8430 : l_val=qs_control%skip_load_balance_distributed)
860 :
861 : ! For SE and DFTB possibly override with new defaults
862 8430 : IF (qs_control%semi_empirical .OR. qs_control%dftb .OR. qs_control%xtb) THEN
863 2426 : ngrid_level = 1
864 2426 : multigrid_set = .FALSE.
865 : ! Override default cutoff value unless user specified an explicit argument..
866 2426 : CALL section_vals_val_get(mgrid_section, "CUTOFF", explicit=explicit, r_val=cutoff)
867 2426 : IF (.NOT. explicit) cutoff = 1.0_dp
868 : END IF
869 :
870 25290 : ALLOCATE (qs_control%e_cutoff(ngrid_level))
871 8430 : qs_control%cutoff = cutoff
872 :
873 8430 : IF (multigrid_set) THEN
874 : ! Read the values from input
875 4 : IF (qs_control%commensurate_mgrids) THEN
876 0 : CPABORT("Do not specify cutoffs for the commensurate grids (NYI)")
877 : END IF
878 :
879 4 : CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=cutofflist)
880 4 : IF (ASSOCIATED(cutofflist)) THEN
881 4 : IF (SIZE(cutofflist, 1) /= ngrid_level) THEN
882 0 : CPABORT("Number of multi-grids requested and number of cutoff values do not match")
883 : END IF
884 20 : DO igrid_level = 1, ngrid_level
885 20 : qs_control%e_cutoff(igrid_level) = cutofflist(igrid_level)
886 : END DO
887 : END IF
888 : ! set cutoff to smallest value in multgrid available with >= cutoff
889 20 : DO igrid_level = ngrid_level, 1, -1
890 16 : IF (qs_control%cutoff <= qs_control%e_cutoff(igrid_level)) THEN
891 0 : qs_control%cutoff = qs_control%e_cutoff(igrid_level)
892 0 : EXIT
893 : END IF
894 : ! set largest grid value to cutoff
895 20 : IF (igrid_level == 1) THEN
896 4 : qs_control%cutoff = qs_control%e_cutoff(1)
897 : END IF
898 : END DO
899 : ELSE
900 8426 : IF (qs_control%commensurate_mgrids) qs_control%progression_factor = 4.0_dp
901 8426 : qs_control%e_cutoff(1) = qs_control%cutoff
902 26270 : DO igrid_level = 2, ngrid_level
903 : qs_control%e_cutoff(igrid_level) = qs_control%e_cutoff(igrid_level - 1)/ &
904 26270 : qs_control%progression_factor
905 : END DO
906 : END IF
907 : ! check that multigrids are ordered
908 26286 : DO igrid_level = 2, ngrid_level
909 26286 : IF (qs_control%e_cutoff(igrid_level) > qs_control%e_cutoff(igrid_level - 1)) THEN
910 0 : CPABORT("The cutoff values for the multi-grids are not ordered from large to small")
911 17856 : ELSE IF (qs_control%e_cutoff(igrid_level) == qs_control%e_cutoff(igrid_level - 1)) THEN
912 0 : CPABORT("The same cutoff value was specified for two multi-grids")
913 : END IF
914 : END DO
915 8430 : CALL timestop(handle)
916 16860 : END SUBROUTINE read_mgrid_section
917 :
918 : ! **************************************************************************************************
919 : !> \brief ...
920 : !> \param qs_control ...
921 : !> \param qs_section ...
922 : !> \param cell optional cell used to transform Cartesian input vectors
923 : ! **************************************************************************************************
924 134880 : SUBROUTINE read_qs_section(qs_control, qs_section, cell)
925 :
926 : TYPE(qs_control_type), INTENT(INOUT) :: qs_control
927 : TYPE(section_vals_type), POINTER :: qs_section
928 : TYPE(cell_type), OPTIONAL, POINTER :: cell
929 :
930 : CHARACTER(len=*), PARAMETER :: routineN = 'read_qs_section'
931 :
932 : CHARACTER(LEN=default_string_length) :: cval
933 : CHARACTER(LEN=default_string_length), &
934 8430 : DIMENSION(:), POINTER :: clist
935 : INTEGER :: handle, itmp, j, jj, k, n_rep, n_var, &
936 : ngauss, ngp, nrep
937 8430 : INTEGER, DIMENSION(:), POINTER :: tmplist
938 : LOGICAL :: dftb_scc_mixer_explicit, dftb_tblite_mixer_explicit, explicit, &
939 : tblite_reference_cli, tblite_reference_cli_section, tblite_section_active, was_present, &
940 : xtb_scc_mixer_explicit, xtb_tblite_mixer_explicit
941 : REAL(dp) :: tmp, tmpsqrt, value
942 8430 : REAL(dp), POINTER :: scal(:)
943 : TYPE(section_vals_type), POINTER :: cdft_control_section, ddapc_restraint_section, &
944 : dftb_parameter, dftb_section, dftb_tblite_mixer, eeq_section, genpot_section, &
945 : lri_optbas_section, mull_section, nonbonded_section, s2_restraint_section, se_section, &
946 : xtb_parameter, xtb_section, xtb_tblite, xtb_tblite_mixer, xtb_tblite_ref_cli
947 :
948 8430 : CALL timeset(routineN, handle)
949 :
950 8430 : was_present = .FALSE.
951 8430 : NULLIFY (mull_section, ddapc_restraint_section, s2_restraint_section, &
952 8430 : se_section, dftb_section, xtb_section, dftb_parameter, xtb_parameter, lri_optbas_section, &
953 8430 : cdft_control_section, genpot_section, eeq_section, dftb_tblite_mixer, &
954 8430 : xtb_tblite_mixer, xtb_tblite_ref_cli)
955 :
956 8430 : mull_section => section_vals_get_subs_vals(qs_section, "MULLIKEN_RESTRAINT")
957 8430 : ddapc_restraint_section => section_vals_get_subs_vals(qs_section, "DDAPC_RESTRAINT")
958 8430 : s2_restraint_section => section_vals_get_subs_vals(qs_section, "S2_RESTRAINT")
959 8430 : se_section => section_vals_get_subs_vals(qs_section, "SE")
960 8430 : dftb_section => section_vals_get_subs_vals(qs_section, "DFTB")
961 8430 : xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
962 8430 : dftb_parameter => section_vals_get_subs_vals(dftb_section, "PARAMETER")
963 8430 : dftb_tblite_mixer => section_vals_get_subs_vals(dftb_section, "TBLITE_MIXER")
964 8430 : xtb_parameter => section_vals_get_subs_vals(xtb_section, "PARAMETER")
965 8430 : eeq_section => section_vals_get_subs_vals(xtb_section, "EEQ")
966 8430 : lri_optbas_section => section_vals_get_subs_vals(qs_section, "OPTIMIZE_LRI_BASIS")
967 8430 : cdft_control_section => section_vals_get_subs_vals(qs_section, "CDFT")
968 8430 : nonbonded_section => section_vals_get_subs_vals(xtb_section, "NONBONDED")
969 8430 : genpot_section => section_vals_get_subs_vals(nonbonded_section, "GENPOT")
970 8430 : xtb_tblite_mixer => section_vals_get_subs_vals(xtb_section, "TBLITE_MIXER")
971 8430 : xtb_tblite => section_vals_get_subs_vals(xtb_section, "TBLITE")
972 8430 : xtb_tblite_ref_cli => section_vals_get_subs_vals(xtb_tblite, "REFERENCE_CLI")
973 :
974 : ! Setup all defaults values and overwrite input parameters
975 : ! EPS_DEFAULT should set the target accuracy in the total energy (~per electron) or a closely related value
976 8430 : CALL section_vals_val_get(qs_section, "EPS_DEFAULT", r_val=value)
977 8430 : tmpsqrt = SQRT(value) ! a trick to work around a NAG 5.1 optimizer bug
978 :
979 : ! random choice ?
980 8430 : qs_control%eps_core_charge = value/100.0_dp
981 : ! correct if all Gaussians would have the same radius (overlap will be smaller than eps_pgf_orb**2).
982 : ! Can be significantly in error if not... requires fully new screening/pairlist procedures
983 8430 : qs_control%eps_pgf_orb = tmpsqrt
984 8430 : qs_control%eps_kg_orb = qs_control%eps_pgf_orb
985 : ! consistent since also a kind of overlap
986 8430 : qs_control%eps_ppnl = qs_control%eps_pgf_orb/100.0_dp
987 : ! accuracy is basically set by the overlap, this sets an empirical shift
988 8430 : qs_control%eps_ppl = 1.0E-2_dp
989 : !
990 8430 : qs_control%gapw_control%eps_cpc = value
991 : ! expexted error in the density
992 8430 : qs_control%eps_rho_gspace = value
993 8430 : qs_control%eps_rho_rspace = value
994 : ! error in the gradient, can be the sqrt of the error in the energy, ignored if map_consistent
995 8430 : qs_control%eps_gvg_rspace = tmpsqrt
996 : !
997 8430 : CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", n_rep_val=n_rep)
998 8430 : IF (n_rep /= 0) THEN
999 0 : CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", r_val=qs_control%eps_core_charge)
1000 : END IF
1001 8430 : CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", n_rep_val=n_rep)
1002 8430 : IF (n_rep /= 0) THEN
1003 138 : CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", r_val=qs_control%eps_gvg_rspace)
1004 : END IF
1005 8430 : CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", n_rep_val=n_rep)
1006 8430 : IF (n_rep /= 0) THEN
1007 618 : CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", r_val=qs_control%eps_pgf_orb)
1008 : END IF
1009 8430 : CALL section_vals_val_get(qs_section, "EPS_KG_ORB", n_rep_val=n_rep)
1010 8430 : IF (n_rep /= 0) THEN
1011 70 : CALL section_vals_val_get(qs_section, "EPS_KG_ORB", r_val=tmp)
1012 70 : qs_control%eps_kg_orb = SQRT(tmp)
1013 : END IF
1014 8430 : CALL section_vals_val_get(qs_section, "EPS_PPL", n_rep_val=n_rep)
1015 8430 : IF (n_rep /= 0) THEN
1016 8430 : CALL section_vals_val_get(qs_section, "EPS_PPL", r_val=qs_control%eps_ppl)
1017 : END IF
1018 8430 : CALL section_vals_val_get(qs_section, "EPS_PPNL", n_rep_val=n_rep)
1019 8430 : IF (n_rep /= 0) THEN
1020 0 : CALL section_vals_val_get(qs_section, "EPS_PPNL", r_val=qs_control%eps_ppnl)
1021 : END IF
1022 8430 : CALL section_vals_val_get(qs_section, "EPS_RHO", n_rep_val=n_rep)
1023 8430 : IF (n_rep /= 0) THEN
1024 30 : CALL section_vals_val_get(qs_section, "EPS_RHO", r_val=qs_control%eps_rho_gspace)
1025 30 : qs_control%eps_rho_rspace = qs_control%eps_rho_gspace
1026 : END IF
1027 8430 : CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", n_rep_val=n_rep)
1028 8430 : IF (n_rep /= 0) THEN
1029 2 : CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", r_val=qs_control%eps_rho_rspace)
1030 : END IF
1031 8430 : CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", n_rep_val=n_rep)
1032 8430 : IF (n_rep /= 0) THEN
1033 2 : CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", r_val=qs_control%eps_rho_gspace)
1034 : END IF
1035 8430 : CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", n_rep_val=n_rep)
1036 8430 : IF (n_rep /= 0) THEN
1037 8430 : CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", r_val=qs_control%eps_filter_matrix)
1038 : END IF
1039 8430 : CALL section_vals_val_get(qs_section, "EPS_CPC", n_rep_val=n_rep)
1040 8430 : IF (n_rep /= 0) THEN
1041 0 : CALL section_vals_val_get(qs_section, "EPS_CPC", r_val=qs_control%gapw_control%eps_cpc)
1042 : END IF
1043 :
1044 8430 : CALL section_vals_val_get(qs_section, "EPSFIT", r_val=qs_control%gapw_control%eps_fit)
1045 8430 : CALL section_vals_val_get(qs_section, "EPSISO", r_val=qs_control%gapw_control%eps_iso)
1046 8430 : CALL section_vals_val_get(qs_section, "EPSSVD", r_val=qs_control%gapw_control%eps_svd)
1047 8430 : CALL section_vals_val_get(qs_section, "EPSRHO0", r_val=qs_control%gapw_control%eps_Vrho0)
1048 8430 : CALL section_vals_val_get(qs_section, "ALPHA0_HARD", r_val=qs_control%gapw_control%alpha0_hard)
1049 8430 : qs_control%gapw_control%alpha0_hard_from_input = .FALSE.
1050 8430 : IF (qs_control%gapw_control%alpha0_hard /= 0.0_dp) qs_control%gapw_control%alpha0_hard_from_input = .TRUE.
1051 8430 : CALL section_vals_val_get(qs_section, "FORCE_PAW", l_val=qs_control%gapw_control%force_paw)
1052 8430 : CALL section_vals_val_get(qs_section, "MAX_RAD_LOCAL", r_val=qs_control%gapw_control%max_rad_local)
1053 :
1054 8430 : CALL section_vals_val_get(qs_section, "MIN_PAIR_LIST_RADIUS", r_val=qs_control%pairlist_radius)
1055 :
1056 8430 : CALL section_vals_val_get(qs_section, "LS_SCF", l_val=qs_control%do_ls_scf)
1057 8430 : CALL section_vals_val_get(qs_section, "ALMO_SCF", l_val=qs_control%do_almo_scf)
1058 8430 : CALL section_vals_val_get(qs_section, "KG_METHOD", l_val=qs_control%do_kg)
1059 :
1060 : ! Logicals
1061 8430 : CALL section_vals_val_get(qs_section, "REF_EMBED_SUBSYS", l_val=qs_control%ref_embed_subsys)
1062 8430 : CALL section_vals_val_get(qs_section, "CLUSTER_EMBED_SUBSYS", l_val=qs_control%cluster_embed_subsys)
1063 8430 : CALL section_vals_val_get(qs_section, "HIGH_LEVEL_EMBED_SUBSYS", l_val=qs_control%high_level_embed_subsys)
1064 8430 : CALL section_vals_val_get(qs_section, "DFET_EMBEDDED", l_val=qs_control%dfet_embedded)
1065 8430 : CALL section_vals_val_get(qs_section, "DMFET_EMBEDDED", l_val=qs_control%dmfet_embedded)
1066 :
1067 : ! Integers gapw
1068 8430 : CALL section_vals_val_get(qs_section, "LMAXN1", i_val=qs_control%gapw_control%lmax_sphere)
1069 8430 : CALL section_vals_val_get(qs_section, "LMAXN0", i_val=qs_control%gapw_control%lmax_rho0)
1070 8430 : CALL section_vals_val_get(qs_section, "LADDN0", i_val=qs_control%gapw_control%ladd_rho0)
1071 8430 : CALL section_vals_val_get(qs_section, "QUADRATURE", i_val=qs_control%gapw_control%quadrature)
1072 : ! GAPW 1c basis
1073 8430 : CALL section_vals_val_get(qs_section, "GAPW_1C_BASIS", i_val=qs_control%gapw_control%basis_1c)
1074 8430 : IF (qs_control%gapw_control%basis_1c /= gapw_1c_orb) THEN
1075 108 : qs_control%gapw_control%eps_svd = MAX(qs_control%gapw_control%eps_svd, 1.E-12_dp)
1076 : END IF
1077 : ! GAPW accurate integration
1078 8430 : CALL section_vals_val_get(qs_section, "GAPW_ACCURATE_XCINT", l_val=qs_control%gapw_control%accurate_xcint)
1079 8430 : CALL section_vals_val_get(qs_section, "ALPHA_WEIGHTS", r_val=qs_control%gapw_control%aweights)
1080 :
1081 : ! Integers grids
1082 8430 : CALL section_vals_val_get(qs_section, "PW_GRID", i_val=itmp)
1083 0 : SELECT CASE (itmp)
1084 : CASE (do_pwgrid_spherical)
1085 0 : qs_control%pw_grid_opt%spherical = .TRUE.
1086 0 : qs_control%pw_grid_opt%fullspace = .FALSE.
1087 : CASE (do_pwgrid_ns_fullspace)
1088 8430 : qs_control%pw_grid_opt%spherical = .FALSE.
1089 8430 : qs_control%pw_grid_opt%fullspace = .TRUE.
1090 : CASE (do_pwgrid_ns_halfspace)
1091 0 : qs_control%pw_grid_opt%spherical = .FALSE.
1092 8430 : qs_control%pw_grid_opt%fullspace = .FALSE.
1093 : END SELECT
1094 :
1095 : ! Method for PPL calculation
1096 8430 : CALL section_vals_val_get(qs_section, "CORE_PPL", i_val=itmp)
1097 8430 : qs_control%do_ppl_method = itmp
1098 :
1099 8430 : CALL section_vals_val_get(qs_section, "PW_GRID_LAYOUT", i_vals=tmplist)
1100 25290 : qs_control%pw_grid_opt%distribution_layout = tmplist
1101 8430 : CALL section_vals_val_get(qs_section, "PW_GRID_BLOCKED", i_val=qs_control%pw_grid_opt%blocked)
1102 :
1103 : !Integers extrapolation
1104 8430 : CALL section_vals_val_get(qs_section, "EXTRAPOLATION", i_val=qs_control%wf_interpolation_method_nr)
1105 8430 : CALL section_vals_val_get(qs_section, "EXTRAPOLATION_ORDER", i_val=qs_control%wf_extrapolation_order)
1106 :
1107 : !Method
1108 8430 : CALL section_vals_val_get(qs_section, "METHOD", i_val=qs_control%method_id)
1109 8430 : qs_control%gapw = .FALSE.
1110 8430 : qs_control%gapw_xc = .FALSE.
1111 8430 : qs_control%gpw = .FALSE.
1112 8430 : qs_control%pao = .FALSE.
1113 8430 : qs_control%dftb = .FALSE.
1114 8430 : qs_control%xtb = .FALSE.
1115 8430 : qs_control%semi_empirical = .FALSE.
1116 8430 : qs_control%ofgpw = .FALSE.
1117 8430 : qs_control%lrigpw = .FALSE.
1118 8430 : qs_control%rigpw = .FALSE.
1119 9540 : SELECT CASE (qs_control%method_id)
1120 : CASE (do_method_gapw)
1121 1110 : CALL cite_reference(Lippert1999)
1122 1110 : CALL cite_reference(Krack2000)
1123 1110 : qs_control%gapw = .TRUE.
1124 : CASE (do_method_gapw_xc)
1125 178 : qs_control%gapw_xc = .TRUE.
1126 : CASE (do_method_gpw)
1127 4672 : CALL cite_reference(Lippert1997)
1128 4672 : CALL cite_reference(VandeVondele2005a)
1129 4672 : qs_control%gpw = .TRUE.
1130 : CASE (do_method_ofgpw)
1131 0 : qs_control%ofgpw = .TRUE.
1132 : CASE (do_method_lrigpw)
1133 42 : qs_control%lrigpw = .TRUE.
1134 : CASE (do_method_rigpw)
1135 2 : qs_control%rigpw = .TRUE.
1136 : CASE (do_method_dftb)
1137 292 : qs_control%dftb = .TRUE.
1138 292 : CALL cite_reference(Porezag1995)
1139 292 : CALL cite_reference(Seifert1996)
1140 : CASE (do_method_xtb)
1141 1134 : qs_control%xtb = .TRUE.
1142 1134 : CALL cite_reference(Grimme2017)
1143 1134 : CALL cite_reference(Pracht2019)
1144 : CASE (do_method_mndo)
1145 52 : CALL cite_reference(Dewar1977)
1146 52 : qs_control%semi_empirical = .TRUE.
1147 : CASE (do_method_am1)
1148 112 : CALL cite_reference(Dewar1985)
1149 112 : qs_control%semi_empirical = .TRUE.
1150 : CASE (do_method_pm3)
1151 48 : CALL cite_reference(Stewart1989)
1152 48 : qs_control%semi_empirical = .TRUE.
1153 : CASE (do_method_pnnl)
1154 14 : CALL cite_reference(Schenter2008)
1155 14 : qs_control%semi_empirical = .TRUE.
1156 : CASE (do_method_pm6)
1157 754 : CALL cite_reference(Stewart2007)
1158 754 : qs_control%semi_empirical = .TRUE.
1159 : CASE (do_method_pm6fm)
1160 0 : CALL cite_reference(VanVoorhis2015)
1161 0 : qs_control%semi_empirical = .TRUE.
1162 : CASE (do_method_pdg)
1163 2 : CALL cite_reference(Repasky2002)
1164 2 : qs_control%semi_empirical = .TRUE.
1165 : CASE (do_method_rm1)
1166 2 : CALL cite_reference(Rocha2006)
1167 2 : qs_control%semi_empirical = .TRUE.
1168 : CASE (do_method_mndod)
1169 16 : CALL cite_reference(Dewar1977)
1170 16 : CALL cite_reference(Thiel1992)
1171 8446 : qs_control%semi_empirical = .TRUE.
1172 : END SELECT
1173 :
1174 8430 : CALL section_vals_get(mull_section, explicit=qs_control%mulliken_restraint)
1175 :
1176 8430 : IF (qs_control%mulliken_restraint) THEN
1177 2 : CALL section_vals_val_get(mull_section, "STRENGTH", r_val=qs_control%mulliken_restraint_control%strength)
1178 2 : CALL section_vals_val_get(mull_section, "TARGET", r_val=qs_control%mulliken_restraint_control%target)
1179 2 : CALL section_vals_val_get(mull_section, "ATOMS", n_rep_val=n_rep)
1180 2 : jj = 0
1181 4 : DO k = 1, n_rep
1182 2 : CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
1183 4 : jj = jj + SIZE(tmplist)
1184 : END DO
1185 2 : qs_control%mulliken_restraint_control%natoms = jj
1186 2 : IF (qs_control%mulliken_restraint_control%natoms < 1) &
1187 0 : CPABORT("Need at least 1 atom to use mulliken constraints")
1188 6 : ALLOCATE (qs_control%mulliken_restraint_control%atoms(qs_control%mulliken_restraint_control%natoms))
1189 2 : jj = 0
1190 6 : DO k = 1, n_rep
1191 2 : CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
1192 6 : DO j = 1, SIZE(tmplist)
1193 2 : jj = jj + 1
1194 4 : qs_control%mulliken_restraint_control%atoms(jj) = tmplist(j)
1195 : END DO
1196 : END DO
1197 : END IF
1198 8430 : CALL section_vals_get(ddapc_restraint_section, n_repetition=nrep, explicit=qs_control%ddapc_restraint)
1199 8430 : IF (qs_control%ddapc_restraint) THEN
1200 60 : ALLOCATE (qs_control%ddapc_restraint_control(nrep))
1201 14 : CALL read_ddapc_section(qs_control, qs_section=qs_section)
1202 14 : qs_control%ddapc_restraint_is_spin = .FALSE.
1203 14 : qs_control%ddapc_explicit_potential = .FALSE.
1204 : END IF
1205 :
1206 8430 : CALL section_vals_get(s2_restraint_section, explicit=qs_control%s2_restraint)
1207 8430 : IF (qs_control%s2_restraint) THEN
1208 : CALL section_vals_val_get(s2_restraint_section, "STRENGTH", &
1209 0 : r_val=qs_control%s2_restraint_control%strength)
1210 : CALL section_vals_val_get(s2_restraint_section, "TARGET", &
1211 0 : r_val=qs_control%s2_restraint_control%target)
1212 : CALL section_vals_val_get(s2_restraint_section, "FUNCTIONAL_FORM", &
1213 0 : i_val=qs_control%s2_restraint_control%functional_form)
1214 : END IF
1215 :
1216 8430 : CALL section_vals_get(cdft_control_section, explicit=qs_control%cdft)
1217 8430 : IF (qs_control%cdft) THEN
1218 282 : CALL read_cdft_control_section(qs_control, cdft_control_section)
1219 : END IF
1220 :
1221 : ! Semi-empirical code
1222 8430 : IF (qs_control%semi_empirical) THEN
1223 : CALL section_vals_val_get(se_section, "ORTHOGONAL_BASIS", &
1224 1000 : l_val=qs_control%se_control%orthogonal_basis)
1225 : CALL section_vals_val_get(se_section, "DELTA", &
1226 1000 : r_val=qs_control%se_control%delta)
1227 : CALL section_vals_val_get(se_section, "ANALYTICAL_GRADIENTS", &
1228 1000 : l_val=qs_control%se_control%analytical_gradients)
1229 : CALL section_vals_val_get(se_section, "FORCE_KDSO-D_EXCHANGE", &
1230 1000 : l_val=qs_control%se_control%force_kdsod_EX)
1231 : ! Integral Screening
1232 : CALL section_vals_val_get(se_section, "INTEGRAL_SCREENING", &
1233 1000 : i_val=qs_control%se_control%integral_screening)
1234 1000 : IF (qs_control%method_id == do_method_pnnl) THEN
1235 14 : IF (qs_control%se_control%integral_screening /= do_se_IS_slater) &
1236 : CALL cp_warn(__LOCATION__, &
1237 : "PNNL semi-empirical parameterization supports only the Slater type "// &
1238 0 : "integral scheme. Revert to Slater and continue the calculation.")
1239 14 : qs_control%se_control%integral_screening = do_se_IS_slater
1240 : END IF
1241 : ! Global Arrays variable
1242 : CALL section_vals_val_get(se_section, "GA%NCELLS", &
1243 1000 : i_val=qs_control%se_control%ga_ncells)
1244 : ! Long-Range correction
1245 : CALL section_vals_val_get(se_section, "LR_CORRECTION%CUTOFF", &
1246 1000 : r_val=qs_control%se_control%cutoff_lrc)
1247 1000 : qs_control%se_control%taper_lrc = qs_control%se_control%cutoff_lrc
1248 : CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1249 1000 : explicit=explicit)
1250 1000 : IF (explicit) THEN
1251 : CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1252 0 : r_val=qs_control%se_control%taper_lrc)
1253 : END IF
1254 : CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_RANGE", &
1255 1000 : r_val=qs_control%se_control%range_lrc)
1256 : ! Coulomb
1257 : CALL section_vals_val_get(se_section, "COULOMB%CUTOFF", &
1258 1000 : r_val=qs_control%se_control%cutoff_cou)
1259 1000 : qs_control%se_control%taper_cou = qs_control%se_control%cutoff_cou
1260 : CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1261 1000 : explicit=explicit)
1262 1000 : IF (explicit) THEN
1263 : CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1264 0 : r_val=qs_control%se_control%taper_cou)
1265 : END IF
1266 : CALL section_vals_val_get(se_section, "COULOMB%RC_RANGE", &
1267 1000 : r_val=qs_control%se_control%range_cou)
1268 : ! Exchange
1269 : CALL section_vals_val_get(se_section, "EXCHANGE%CUTOFF", &
1270 1000 : r_val=qs_control%se_control%cutoff_exc)
1271 1000 : qs_control%se_control%taper_exc = qs_control%se_control%cutoff_exc
1272 : CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1273 1000 : explicit=explicit)
1274 1000 : IF (explicit) THEN
1275 : CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1276 38 : r_val=qs_control%se_control%taper_exc)
1277 : END IF
1278 : CALL section_vals_val_get(se_section, "EXCHANGE%RC_RANGE", &
1279 1000 : r_val=qs_control%se_control%range_exc)
1280 : ! Screening (only if the integral scheme is of dumped type)
1281 1000 : IF (qs_control%se_control%integral_screening == do_se_IS_kdso_d) THEN
1282 : CALL section_vals_val_get(se_section, "SCREENING%RC_TAPER", &
1283 14 : r_val=qs_control%se_control%taper_scr)
1284 : CALL section_vals_val_get(se_section, "SCREENING%RC_RANGE", &
1285 14 : r_val=qs_control%se_control%range_scr)
1286 : END IF
1287 : ! Periodic Type Calculation
1288 : CALL section_vals_val_get(se_section, "PERIODIC", &
1289 1000 : i_val=qs_control%se_control%periodic_type)
1290 1968 : SELECT CASE (qs_control%se_control%periodic_type)
1291 : CASE (do_se_lr_none)
1292 968 : qs_control%se_control%do_ewald = .FALSE.
1293 968 : qs_control%se_control%do_ewald_r3 = .FALSE.
1294 968 : qs_control%se_control%do_ewald_gks = .FALSE.
1295 : CASE (do_se_lr_ewald)
1296 30 : qs_control%se_control%do_ewald = .TRUE.
1297 30 : qs_control%se_control%do_ewald_r3 = .FALSE.
1298 30 : qs_control%se_control%do_ewald_gks = .FALSE.
1299 : CASE (do_se_lr_ewald_gks)
1300 2 : qs_control%se_control%do_ewald = .FALSE.
1301 2 : qs_control%se_control%do_ewald_r3 = .FALSE.
1302 2 : qs_control%se_control%do_ewald_gks = .TRUE.
1303 2 : IF (qs_control%method_id /= do_method_pnnl) &
1304 : CALL cp_abort(__LOCATION__, &
1305 : "A periodic semi-empirical calculation was requested with a long-range "// &
1306 : "summation on the single integral evaluation. This scheme is supported "// &
1307 0 : "only by the PNNL parameterization.")
1308 : CASE (do_se_lr_ewald_r3)
1309 0 : qs_control%se_control%do_ewald = .TRUE.
1310 0 : qs_control%se_control%do_ewald_r3 = .TRUE.
1311 0 : qs_control%se_control%do_ewald_gks = .FALSE.
1312 0 : IF (qs_control%se_control%integral_screening /= do_se_IS_kdso) &
1313 : CALL cp_abort(__LOCATION__, &
1314 : "A periodic semi-empirical calculation was requested with a long-range "// &
1315 : "summation for the slowly convergent part 1/R^3, which is not congruent "// &
1316 : "with the integral screening chosen. The only integral screening supported "// &
1317 1000 : "by this periodic type calculation is the standard Klopman-Dewar-Sabelli-Ohno.")
1318 : END SELECT
1319 :
1320 : ! dispersion pair potentials
1321 : CALL section_vals_val_get(se_section, "DISPERSION", &
1322 1000 : l_val=qs_control%se_control%dispersion)
1323 : CALL section_vals_val_get(se_section, "DISPERSION_RADIUS", &
1324 1000 : r_val=qs_control%se_control%rcdisp)
1325 : CALL section_vals_val_get(se_section, "COORDINATION_CUTOFF", &
1326 1000 : r_val=qs_control%se_control%epscn)
1327 1000 : CALL section_vals_val_get(se_section, "D3_SCALING", r_vals=scal)
1328 1000 : qs_control%se_control%sd3(1) = scal(1)
1329 1000 : qs_control%se_control%sd3(2) = scal(2)
1330 1000 : qs_control%se_control%sd3(3) = scal(3)
1331 : CALL section_vals_val_get(se_section, "DISPERSION_PARAMETER_FILE", &
1332 1000 : c_val=qs_control%se_control%dispersion_parameter_file)
1333 :
1334 : ! Stop the execution for non-implemented features
1335 1000 : IF (qs_control%se_control%periodic_type == do_se_lr_ewald_r3) THEN
1336 0 : CPABORT("EWALD_R3 not implemented yet!")
1337 : END IF
1338 :
1339 : IF (qs_control%method_id == do_method_mndo .OR. &
1340 : qs_control%method_id == do_method_am1 .OR. &
1341 : qs_control%method_id == do_method_mndod .OR. &
1342 : qs_control%method_id == do_method_pdg .OR. &
1343 : qs_control%method_id == do_method_pm3 .OR. &
1344 : qs_control%method_id == do_method_pm6 .OR. &
1345 : qs_control%method_id == do_method_pm6fm .OR. &
1346 1000 : qs_control%method_id == do_method_pnnl .OR. &
1347 : qs_control%method_id == do_method_rm1) THEN
1348 1000 : qs_control%se_control%orthogonal_basis = .TRUE.
1349 : END IF
1350 : END IF
1351 :
1352 : ! DFTB code
1353 8430 : IF (qs_control%dftb) THEN
1354 : CALL section_vals_val_get(dftb_section, "ORTHOGONAL_BASIS", &
1355 292 : l_val=qs_control%dftb_control%orthogonal_basis)
1356 : CALL section_vals_val_get(dftb_section, "SELF_CONSISTENT", &
1357 292 : l_val=qs_control%dftb_control%self_consistent)
1358 : CALL section_vals_val_get(dftb_section, "DISPERSION", &
1359 292 : l_val=qs_control%dftb_control%dispersion)
1360 : CALL section_vals_val_get(dftb_section, "DIAGONAL_DFTB3", &
1361 292 : l_val=qs_control%dftb_control%dftb3_diagonal)
1362 : CALL section_vals_val_get(dftb_section, "HB_SR_GAMMA", &
1363 292 : l_val=qs_control%dftb_control%hb_sr_damp)
1364 : CALL section_vals_val_get(dftb_section, "SCC_MIXER", &
1365 292 : explicit=dftb_scc_mixer_explicit)
1366 : CALL section_vals_val_get(dftb_section, "SCC_MIXER", &
1367 292 : i_val=qs_control%dftb_control%tblite_scc_mixer)
1368 292 : CALL section_vals_get(dftb_tblite_mixer, explicit=dftb_tblite_mixer_explicit)
1369 : CALL read_tblite_mixer_section(dftb_tblite_mixer, &
1370 : qs_control%dftb_control%tblite_mixer_iterations, &
1371 : qs_control%dftb_control%tblite_mixer_memory, &
1372 : qs_control%dftb_control%tblite_mixer_solver, &
1373 : qs_control%dftb_control%tblite_mixer_damping, &
1374 : qs_control%dftb_control%tblite_mixer_omega0, &
1375 : qs_control%dftb_control%tblite_mixer_min_weight, &
1376 : qs_control%dftb_control%tblite_mixer_max_weight, &
1377 : qs_control%dftb_control%tblite_mixer_weight_factor, &
1378 292 : "DFTB/TBLITE_MIXER")
1379 292 : IF (qs_control%do_ls_scf) THEN
1380 44 : IF (dftb_scc_mixer_explicit .AND. &
1381 : qs_control%dftb_control%tblite_scc_mixer /= tblite_scc_mixer_none) &
1382 : CALL cp_warn(__LOCATION__, &
1383 : "DFTB/SCC_MIXER is reset to NONE with QS/LS_SCF; LS_SCF optimizes "// &
1384 2 : "the density matrix directly.")
1385 44 : IF (dftb_tblite_mixer_explicit) &
1386 : CALL cp_warn(__LOCATION__, &
1387 : "DFTB/TBLITE_MIXER settings are ignored with QS/LS_SCF; LS_SCF controls "// &
1388 0 : "the density-matrix optimization.")
1389 44 : qs_control%dftb_control%tblite_scc_mixer = tblite_scc_mixer_none
1390 : END IF
1391 292 : IF (qs_control%dftb_control%tblite_mixer_damping <= 0.0_dp) &
1392 0 : CPABORT("DFTB/TBLITE_MIXER/DAMPING must be positive")
1393 : CALL section_vals_val_get(dftb_section, "EPS_DISP", &
1394 292 : r_val=qs_control%dftb_control%eps_disp)
1395 292 : CALL section_vals_val_get(dftb_section, "DO_EWALD", explicit=explicit)
1396 292 : IF (explicit) THEN
1397 : CALL section_vals_val_get(dftb_section, "DO_EWALD", &
1398 202 : l_val=qs_control%dftb_control%do_ewald)
1399 : ELSE
1400 90 : qs_control%dftb_control%do_ewald = (qs_control%periodicity /= 0)
1401 : END IF
1402 : CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_PATH", &
1403 292 : c_val=qs_control%dftb_control%sk_file_path)
1404 : CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_NAME", &
1405 292 : c_val=qs_control%dftb_control%sk_file_list)
1406 : CALL section_vals_val_get(dftb_parameter, "HB_SR_PARAM", &
1407 292 : r_val=qs_control%dftb_control%hb_sr_para)
1408 292 : CALL section_vals_val_get(dftb_parameter, "SK_FILE", n_rep_val=n_var)
1409 632 : ALLOCATE (qs_control%dftb_control%sk_pair_list(3, n_var))
1410 388 : DO k = 1, n_var
1411 : CALL section_vals_val_get(dftb_parameter, "SK_FILE", i_rep_val=k, &
1412 96 : c_vals=clist)
1413 676 : qs_control%dftb_control%sk_pair_list(1:3, k) = clist(1:3)
1414 : END DO
1415 : ! Dispersion type
1416 : CALL section_vals_val_get(dftb_parameter, "DISPERSION_TYPE", &
1417 292 : i_val=qs_control%dftb_control%dispersion_type)
1418 : CALL section_vals_val_get(dftb_parameter, "UFF_FORCE_FIELD", &
1419 292 : c_val=qs_control%dftb_control%uff_force_field)
1420 : ! D3 Dispersion
1421 : CALL section_vals_val_get(dftb_parameter, "DISPERSION_RADIUS", &
1422 292 : r_val=qs_control%dftb_control%rcdisp)
1423 : CALL section_vals_val_get(dftb_parameter, "COORDINATION_CUTOFF", &
1424 292 : r_val=qs_control%dftb_control%epscn)
1425 : CALL section_vals_val_get(dftb_parameter, "D2_EXP_PRE", &
1426 292 : r_val=qs_control%dftb_control%exp_pre)
1427 : CALL section_vals_val_get(dftb_parameter, "D2_SCALING", &
1428 292 : r_val=qs_control%dftb_control%scaling)
1429 292 : CALL section_vals_val_get(dftb_parameter, "D3_SCALING", r_vals=scal)
1430 292 : qs_control%dftb_control%sd3(1) = scal(1)
1431 292 : qs_control%dftb_control%sd3(2) = scal(2)
1432 292 : qs_control%dftb_control%sd3(3) = scal(3)
1433 292 : CALL section_vals_val_get(dftb_parameter, "D3BJ_SCALING", r_vals=scal)
1434 292 : qs_control%dftb_control%sd3bj(1) = scal(1)
1435 292 : qs_control%dftb_control%sd3bj(2) = scal(2)
1436 292 : qs_control%dftb_control%sd3bj(3) = scal(3)
1437 292 : qs_control%dftb_control%sd3bj(4) = scal(4)
1438 : CALL section_vals_val_get(dftb_parameter, "DISPERSION_PARAMETER_FILE", &
1439 292 : c_val=qs_control%dftb_control%dispersion_parameter_file)
1440 :
1441 292 : IF (qs_control%dftb_control%dispersion) CALL cite_reference(Zhechkov2005)
1442 292 : IF (qs_control%dftb_control%self_consistent) CALL cite_reference(Elstner1998)
1443 1460 : IF (qs_control%dftb_control%hb_sr_damp) CALL cite_reference(Hu2007)
1444 : END IF
1445 :
1446 : ! xTB code
1447 8430 : IF (qs_control%xtb) THEN
1448 1134 : CALL section_vals_val_get(xtb_section, "GFN_TYPE", i_val=qs_control%xtb_control%gfn_type)
1449 1134 : CALL section_vals_val_get(xtb_tblite, "_SECTION_PARAMETERS_", l_val=tblite_section_active)
1450 1134 : qs_control%xtb_control%do_tblite = (qs_control%xtb_control%gfn_type == gfn_tblite)
1451 1134 : IF (qs_control%xtb_control%do_tblite) THEN
1452 152 : IF (.NOT. tblite_section_active) &
1453 0 : CPABORT("XTB/GFN_TYPE TBLITE requires an XTB/TBLITE section")
1454 : ! The CP2K-internal GFN1 defaults are still used to initialize shared xTB fields.
1455 152 : qs_control%xtb_control%gfn_type = gfn1xtb
1456 982 : ELSE IF (tblite_section_active) THEN
1457 0 : CPABORT("The XTB/TBLITE section requires XTB/GFN_TYPE TBLITE")
1458 : END IF
1459 : CALL section_vals_val_get(xtb_section, "SCC_MIXER", &
1460 1134 : explicit=xtb_scc_mixer_explicit)
1461 : CALL section_vals_val_get(xtb_section, "SCC_MIXER", &
1462 1134 : i_val=qs_control%xtb_control%tblite_scc_mixer)
1463 1134 : CALL section_vals_get(xtb_tblite_mixer, explicit=xtb_tblite_mixer_explicit)
1464 : CALL read_tblite_mixer_section(xtb_tblite_mixer, &
1465 : qs_control%xtb_control%tblite_mixer_iterations, &
1466 : qs_control%xtb_control%tblite_mixer_memory, &
1467 : qs_control%xtb_control%tblite_mixer_solver, &
1468 : qs_control%xtb_control%tblite_mixer_damping, &
1469 : qs_control%xtb_control%tblite_mixer_omega0, &
1470 : qs_control%xtb_control%tblite_mixer_min_weight, &
1471 : qs_control%xtb_control%tblite_mixer_max_weight, &
1472 : qs_control%xtb_control%tblite_mixer_weight_factor, &
1473 1134 : "XTB/TBLITE_MIXER")
1474 1134 : IF (xtb_tblite_mixer_explicit) &
1475 : CALL section_vals_val_get(xtb_tblite_mixer, "DAMPING", &
1476 2 : explicit=qs_control%xtb_control%tblite_mixer_damping_explicit)
1477 1134 : IF ((.NOT. qs_control%xtb_control%do_tblite) .AND. &
1478 : qs_control%xtb_control%gfn_type == 0) THEN
1479 : IF (xtb_scc_mixer_explicit .AND. &
1480 694 : qs_control%xtb_control%tblite_scc_mixer /= tblite_scc_mixer_auto .AND. &
1481 : qs_control%xtb_control%tblite_scc_mixer /= tblite_scc_mixer_none) &
1482 : CALL cp_warn(__LOCATION__, &
1483 : "XTB/SCC_MIXER is reset to NONE for CP2K-internal GFN0-xTB; "// &
1484 0 : "GFN0-xTB has no SCC variables to mix.")
1485 694 : IF (xtb_tblite_mixer_explicit) &
1486 : CALL cp_warn(__LOCATION__, &
1487 : "XTB/TBLITE_MIXER settings are ignored for CP2K-internal GFN0-xTB; "// &
1488 0 : "GFN0-xTB has no SCC variables to mix.")
1489 694 : qs_control%xtb_control%tblite_scc_mixer = tblite_scc_mixer_none
1490 : END IF
1491 1134 : IF (qs_control%do_ls_scf) THEN
1492 36 : IF (xtb_scc_mixer_explicit .AND. &
1493 : qs_control%xtb_control%tblite_scc_mixer /= tblite_scc_mixer_none) &
1494 : CALL cp_warn(__LOCATION__, &
1495 : "XTB/SCC_MIXER is reset to NONE with QS/LS_SCF; LS_SCF optimizes "// &
1496 4 : "the density matrix directly.")
1497 36 : IF (xtb_tblite_mixer_explicit) &
1498 : CALL cp_warn(__LOCATION__, &
1499 : "XTB/TBLITE_MIXER settings are ignored with QS/LS_SCF; LS_SCF controls "// &
1500 0 : "the density-matrix optimization.")
1501 36 : qs_control%xtb_control%tblite_scc_mixer = tblite_scc_mixer_none
1502 : END IF
1503 1134 : IF (qs_control%xtb_control%tblite_mixer_damping <= 0.0_dp) &
1504 0 : CPABORT("XTB/TBLITE_MIXER/DAMPING must be positive")
1505 1134 : CALL section_vals_val_get(xtb_section, "DO_EWALD", explicit=explicit)
1506 1134 : IF (explicit) THEN
1507 : CALL section_vals_val_get(xtb_section, "DO_EWALD", &
1508 754 : l_val=qs_control%xtb_control%do_ewald)
1509 : ELSE
1510 380 : qs_control%xtb_control%do_ewald = (qs_control%periodicity /= 0)
1511 : END IF
1512 : ! vdW
1513 1134 : CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", explicit=explicit)
1514 1134 : IF (explicit) THEN
1515 682 : CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", c_val=cval)
1516 682 : CALL uppercase(cval)
1517 2 : SELECT CASE (cval)
1518 : CASE ("NONE")
1519 2 : qs_control%xtb_control%vdw_type = xtb_vdw_type_none
1520 : CASE ("DFTD3")
1521 56 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1522 : CASE ("DFTD4")
1523 624 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1524 : CASE DEFAULT
1525 682 : CPABORT("vdW type")
1526 : END SELECT
1527 : ELSE
1528 468 : SELECT CASE (qs_control%xtb_control%gfn_type)
1529 : CASE (0)
1530 16 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1531 : CASE (1)
1532 436 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1533 : CASE (2)
1534 0 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1535 0 : CPABORT("gfn2-xtb tbd")
1536 : CASE DEFAULT
1537 452 : CPABORT("GFN type")
1538 : END SELECT
1539 : END IF
1540 : !
1541 1134 : CALL section_vals_val_get(xtb_section, "STO_NG", i_val=ngauss)
1542 1134 : qs_control%xtb_control%sto_ng = ngauss
1543 1134 : CALL section_vals_val_get(xtb_section, "HYDROGEN_STO_NG", i_val=ngauss)
1544 1134 : qs_control%xtb_control%h_sto_ng = ngauss
1545 : CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_PATH", &
1546 1134 : c_val=qs_control%xtb_control%parameter_file_path)
1547 1134 : CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", explicit=explicit)
1548 1134 : IF (explicit) THEN
1549 : CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", &
1550 0 : c_val=qs_control%xtb_control%parameter_file_name)
1551 : ELSE
1552 1828 : SELECT CASE (qs_control%xtb_control%gfn_type)
1553 : CASE (0)
1554 694 : qs_control%xtb_control%parameter_file_name = "xTB0_parameters"
1555 : CASE (1)
1556 440 : qs_control%xtb_control%parameter_file_name = "xTB1_parameters"
1557 : CASE (2)
1558 0 : CPABORT("gfn2-xtb tbd")
1559 : CASE DEFAULT
1560 1134 : CPABORT("GFN type")
1561 : END SELECT
1562 : END IF
1563 : ! D3 Dispersion
1564 : CALL section_vals_val_get(xtb_parameter, "DISPERSION_RADIUS", &
1565 1134 : r_val=qs_control%xtb_control%rcdisp)
1566 : CALL section_vals_val_get(xtb_parameter, "COORDINATION_CUTOFF", &
1567 1134 : r_val=qs_control%xtb_control%epscn)
1568 1134 : CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", explicit=explicit)
1569 1134 : IF (explicit) THEN
1570 0 : CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", r_vals=scal)
1571 0 : qs_control%xtb_control%s6 = scal(1)
1572 0 : qs_control%xtb_control%s8 = scal(2)
1573 : ELSE
1574 1828 : SELECT CASE (qs_control%xtb_control%gfn_type)
1575 : CASE (0)
1576 694 : qs_control%xtb_control%s6 = 1.00_dp
1577 694 : qs_control%xtb_control%s8 = 2.85_dp
1578 : CASE (1)
1579 440 : qs_control%xtb_control%s6 = 1.00_dp
1580 440 : qs_control%xtb_control%s8 = 2.40_dp
1581 : CASE (2)
1582 0 : CPABORT("gfn2-xtb tbd")
1583 : CASE DEFAULT
1584 1134 : CPABORT("GFN type")
1585 : END SELECT
1586 : END IF
1587 1134 : CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", explicit=explicit)
1588 1134 : IF (explicit) THEN
1589 0 : CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", r_vals=scal)
1590 0 : qs_control%xtb_control%a1 = scal(1)
1591 0 : qs_control%xtb_control%a2 = scal(2)
1592 : ELSE
1593 1828 : SELECT CASE (qs_control%xtb_control%gfn_type)
1594 : CASE (0)
1595 694 : qs_control%xtb_control%a1 = 0.80_dp
1596 694 : qs_control%xtb_control%a2 = 4.60_dp
1597 : CASE (1)
1598 440 : qs_control%xtb_control%a1 = 0.63_dp
1599 440 : qs_control%xtb_control%a2 = 5.00_dp
1600 : CASE (2)
1601 0 : CPABORT("gfn2-xtb tbd")
1602 : CASE DEFAULT
1603 1134 : CPABORT("GFN type")
1604 : END SELECT
1605 : END IF
1606 : CALL section_vals_val_get(xtb_parameter, "DISPERSION_PARAMETER_FILE", &
1607 1134 : c_val=qs_control%xtb_control%dispersion_parameter_file)
1608 : ! global parameters
1609 1134 : CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", explicit=explicit)
1610 1134 : IF (explicit) THEN
1611 0 : CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", r_vals=scal)
1612 0 : qs_control%xtb_control%ks = scal(1)
1613 0 : qs_control%xtb_control%kp = scal(2)
1614 0 : qs_control%xtb_control%kd = scal(3)
1615 0 : qs_control%xtb_control%ksp = scal(4)
1616 0 : qs_control%xtb_control%k2sh = scal(5)
1617 0 : IF (qs_control%xtb_control%gfn_type == 0) THEN
1618 : ! enforce ksp for gfn0
1619 0 : qs_control%xtb_control%ksp = 0.5_dp*(scal(1) + scal(2))
1620 : END IF
1621 : ELSE
1622 1828 : SELECT CASE (qs_control%xtb_control%gfn_type)
1623 : CASE (0)
1624 694 : qs_control%xtb_control%ks = 2.00_dp
1625 694 : qs_control%xtb_control%kp = 2.4868_dp
1626 694 : qs_control%xtb_control%kd = 2.27_dp
1627 694 : qs_control%xtb_control%ksp = 2.2434_dp
1628 694 : qs_control%xtb_control%k2sh = 1.1241_dp
1629 : CASE (1)
1630 440 : qs_control%xtb_control%ks = 1.85_dp
1631 440 : qs_control%xtb_control%kp = 2.25_dp
1632 440 : qs_control%xtb_control%kd = 2.00_dp
1633 440 : qs_control%xtb_control%ksp = 2.08_dp
1634 440 : qs_control%xtb_control%k2sh = 2.85_dp
1635 : CASE (2)
1636 0 : CPABORT("gfn2-xtb tbd")
1637 : CASE DEFAULT
1638 1134 : CPABORT("GFN type")
1639 : END SELECT
1640 : END IF
1641 1134 : CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", explicit=explicit)
1642 1134 : IF (explicit) THEN
1643 0 : CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", r_vals=scal)
1644 0 : qs_control%xtb_control%kg = scal(1)
1645 0 : qs_control%xtb_control%kf = scal(2)
1646 : ELSE
1647 1828 : SELECT CASE (qs_control%xtb_control%gfn_type)
1648 : CASE (0)
1649 694 : qs_control%xtb_control%kg = 2.00_dp
1650 694 : qs_control%xtb_control%kf = 1.50_dp
1651 : CASE (1)
1652 440 : qs_control%xtb_control%kg = 2.00_dp
1653 440 : qs_control%xtb_control%kf = 1.50_dp
1654 : CASE (2)
1655 0 : CPABORT("gfn2-xtb tbd")
1656 : CASE DEFAULT
1657 1134 : CPABORT("GFN type")
1658 : END SELECT
1659 : END IF
1660 1134 : CALL section_vals_val_get(xtb_parameter, "CN_CONSTANTS", r_vals=scal)
1661 1134 : qs_control%xtb_control%kcns = scal(1)
1662 1134 : qs_control%xtb_control%kcnp = scal(2)
1663 1134 : qs_control%xtb_control%kcnd = scal(3)
1664 : !
1665 1134 : CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", explicit=explicit)
1666 1134 : IF (explicit) THEN
1667 0 : CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", r_vals=scal)
1668 0 : SELECT CASE (qs_control%xtb_control%gfn_type)
1669 : CASE (0)
1670 0 : qs_control%xtb_control%ksen = scal(1)
1671 0 : qs_control%xtb_control%kpen = scal(2)
1672 0 : qs_control%xtb_control%kden = scal(3)
1673 : CASE (1)
1674 0 : qs_control%xtb_control%ken = scal(1)
1675 : CASE (2)
1676 0 : CPABORT("gfn2-xtb tbd")
1677 : CASE DEFAULT
1678 0 : CPABORT("GFN type")
1679 : END SELECT
1680 : ELSE
1681 1828 : SELECT CASE (qs_control%xtb_control%gfn_type)
1682 : CASE (0)
1683 694 : qs_control%xtb_control%ksen = 0.006_dp
1684 694 : qs_control%xtb_control%kpen = -0.001_dp
1685 694 : qs_control%xtb_control%kden = -0.002_dp
1686 : CASE (1)
1687 440 : qs_control%xtb_control%ken = -0.007_dp
1688 : CASE (2)
1689 0 : CPABORT("gfn2-xtb tbd")
1690 : CASE DEFAULT
1691 1134 : CPABORT("GFN type")
1692 : END SELECT
1693 : END IF
1694 : ! ben
1695 1134 : CALL section_vals_val_get(xtb_parameter, "BEN_CONSTANT", r_vals=scal)
1696 1134 : qs_control%xtb_control%ben = scal(1)
1697 : ! enscale (hidden parameter in repulsion
1698 1134 : CALL section_vals_val_get(xtb_parameter, "ENSCALE", explicit=explicit)
1699 1134 : IF (explicit) THEN
1700 : CALL section_vals_val_get(xtb_parameter, "ENSCALE", &
1701 0 : r_val=qs_control%xtb_control%enscale)
1702 : ELSE
1703 1828 : SELECT CASE (qs_control%xtb_control%gfn_type)
1704 : CASE (0)
1705 694 : qs_control%xtb_control%enscale = -0.09_dp
1706 : CASE (1)
1707 440 : qs_control%xtb_control%enscale = 0._dp
1708 : CASE (2)
1709 0 : CPABORT("gfn2-xtb tbd")
1710 : CASE DEFAULT
1711 1134 : CPABORT("GFN type")
1712 : END SELECT
1713 : END IF
1714 : ! XB
1715 : CALL section_vals_val_get(xtb_section, "USE_HALOGEN_CORRECTION", &
1716 1134 : l_val=qs_control%xtb_control%xb_interaction)
1717 1134 : CALL section_vals_val_get(xtb_parameter, "HALOGEN_BINDING", r_vals=scal)
1718 1134 : qs_control%xtb_control%kxr = scal(1)
1719 1134 : qs_control%xtb_control%kx2 = scal(2)
1720 : ! NONBONDED interactions
1721 : CALL section_vals_val_get(xtb_section, "DO_NONBONDED", &
1722 1134 : l_val=qs_control%xtb_control%do_nonbonded)
1723 1134 : CALL section_vals_get(nonbonded_section, explicit=explicit)
1724 1134 : IF (explicit .AND. qs_control%xtb_control%do_nonbonded) THEN
1725 6 : CALL section_vals_get(genpot_section, explicit=explicit, n_repetition=ngp)
1726 6 : IF (explicit) THEN
1727 6 : CALL pair_potential_reallocate(qs_control%xtb_control%nonbonded, 1, ngp, gp=.TRUE.)
1728 6 : CALL read_gp_section(qs_control%xtb_control%nonbonded, genpot_section, 0)
1729 : END IF
1730 : END IF !nonbonded
1731 : CALL section_vals_val_get(xtb_section, "EPS_PAIRPOTENTIAL", &
1732 1134 : r_val=qs_control%xtb_control%eps_pair)
1733 : ! SR Coulomb
1734 1134 : CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_CUT", r_vals=scal)
1735 1134 : qs_control%xtb_control%coulomb_sr_cut = scal(1)
1736 1134 : CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_EPS", r_vals=scal)
1737 1134 : qs_control%xtb_control%coulomb_sr_eps = scal(1)
1738 : ! XB_radius
1739 1134 : CALL section_vals_val_get(xtb_parameter, "XB_RADIUS", r_val=qs_control%xtb_control%xb_radius)
1740 : ! Kab
1741 1134 : CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", n_rep_val=n_rep)
1742 : ! Coulomb
1743 1828 : SELECT CASE (qs_control%xtb_control%gfn_type)
1744 : CASE (0)
1745 694 : qs_control%xtb_control%coulomb_interaction = .FALSE.
1746 694 : qs_control%xtb_control%coulomb_lr = .FALSE.
1747 694 : qs_control%xtb_control%tb3_interaction = .FALSE.
1748 694 : qs_control%xtb_control%check_atomic_charges = .FALSE.
1749 : CALL section_vals_val_get(xtb_section, "VARIATIONAL_DIPOLE", &
1750 694 : l_val=qs_control%xtb_control%var_dipole)
1751 : CASE (1)
1752 : ! For debugging purposes
1753 : CALL section_vals_val_get(xtb_section, "COULOMB_INTERACTION", &
1754 440 : l_val=qs_control%xtb_control%coulomb_interaction)
1755 : CALL section_vals_val_get(xtb_section, "COULOMB_LR", &
1756 440 : l_val=qs_control%xtb_control%coulomb_lr)
1757 : CALL section_vals_val_get(xtb_section, "TB3_INTERACTION", &
1758 440 : l_val=qs_control%xtb_control%tb3_interaction)
1759 : ! Check for bad atomic charges
1760 : CALL section_vals_val_get(xtb_section, "CHECK_ATOMIC_CHARGES", &
1761 440 : l_val=qs_control%xtb_control%check_atomic_charges)
1762 440 : qs_control%xtb_control%var_dipole = .FALSE.
1763 : CASE (2)
1764 0 : CPABORT("gfn2-xtb tbd")
1765 : CASE DEFAULT
1766 1134 : CPABORT("GFN type")
1767 : END SELECT
1768 1134 : qs_control%xtb_control%kab_nval = n_rep
1769 1134 : IF (n_rep > 0) THEN
1770 6 : ALLOCATE (qs_control%xtb_control%kab_param(3, n_rep))
1771 6 : ALLOCATE (qs_control%xtb_control%kab_types(2, n_rep))
1772 6 : ALLOCATE (qs_control%xtb_control%kab_vals(n_rep))
1773 4 : DO j = 1, n_rep
1774 2 : CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", i_rep_val=j, c_vals=clist)
1775 2 : qs_control%xtb_control%kab_param(1, j) = clist(1)
1776 : CALL get_ptable_info(clist(1), &
1777 2 : ielement=qs_control%xtb_control%kab_types(1, j))
1778 2 : qs_control%xtb_control%kab_param(2, j) = clist(2)
1779 : CALL get_ptable_info(clist(2), &
1780 2 : ielement=qs_control%xtb_control%kab_types(2, j))
1781 2 : qs_control%xtb_control%kab_param(3, j) = clist(3)
1782 4 : READ (clist(3), '(F10.0)') qs_control%xtb_control%kab_vals(j)
1783 : END DO
1784 : END IF
1785 :
1786 1134 : IF (qs_control%xtb_control%gfn_type == 0) THEN
1787 694 : CALL section_vals_val_get(xtb_parameter, "SRB_PARAMETER", r_vals=scal)
1788 694 : qs_control%xtb_control%ksrb = scal(1)
1789 694 : qs_control%xtb_control%esrb = scal(2)
1790 694 : qs_control%xtb_control%gscal = scal(3)
1791 694 : qs_control%xtb_control%c1srb = scal(4)
1792 694 : qs_control%xtb_control%c2srb = scal(5)
1793 694 : qs_control%xtb_control%shift = scal(6)
1794 : END IF
1795 :
1796 1134 : CALL section_vals_val_get(xtb_section, "EN_SHIFT_TYPE", c_val=cval)
1797 1134 : CALL uppercase(cval)
1798 1134 : SELECT CASE (TRIM(cval))
1799 : CASE ("SELECT")
1800 0 : qs_control%xtb_control%enshift_type = 0
1801 : CASE ("MOLECULE")
1802 1134 : qs_control%xtb_control%enshift_type = 1
1803 : CASE ("CRYSTAL")
1804 0 : qs_control%xtb_control%enshift_type = 2
1805 : CASE DEFAULT
1806 1134 : CPABORT("Unknown value for EN_SHIFT_TYPE")
1807 : END SELECT
1808 :
1809 : ! EEQ solver params
1810 1134 : CALL read_eeq_param(eeq_section, qs_control%xtb_control%eeq_sparam)
1811 : END IF
1812 :
1813 : ! Optimize LRI basis set
1814 8430 : CALL section_vals_get(lri_optbas_section, explicit=qs_control%lri_optbas)
1815 :
1816 : ! Use tblite if selected through XTB/GFN_TYPE TBLITE.
1817 8430 : IF (qs_control%xtb_control%do_tblite) THEN
1818 : CALL section_vals_val_get(xtb_tblite, "METHOD", &
1819 152 : i_val=qs_control%xtb_control%tblite_method)
1820 : CALL section_vals_val_get(xtb_tblite, "PARAM", &
1821 152 : c_val=qs_control%xtb_control%tblite_param_file)
1822 : CALL section_vals_val_get(xtb_tblite, "ACCURACY", &
1823 152 : r_val=qs_control%xtb_control%tblite_accuracy)
1824 152 : IF (qs_control%xtb_control%tblite_accuracy <= 0.0_dp) &
1825 0 : CPABORT("XTB/TBLITE/ACCURACY must be positive")
1826 152 : IF (qs_control%xtb_control%tblite_mixer_damping <= 0.0_dp) &
1827 0 : CPABORT("XTB/TBLITE_MIXER/DAMPING must be positive")
1828 152 : CALL section_vals_val_get(xtb_tblite, "REFERENCE_CLI", l_val=tblite_reference_cli)
1829 152 : CALL section_vals_get(xtb_tblite_ref_cli, explicit=tblite_reference_cli_section)
1830 152 : IF (tblite_reference_cli .AND. (.NOT. tblite_reference_cli_section)) &
1831 0 : CPABORT("XTB/TBLITE/REFERENCE_CLI keyword requires an XTB/TBLITE/REFERENCE_CLI section")
1832 152 : IF (tblite_reference_cli .OR. tblite_reference_cli_section) THEN
1833 2 : CALL read_xtb_reference_cli_section(xtb_tblite_ref_cli, qs_control%xtb_control%reference_cli, cell)
1834 2 : qs_control%xtb_control%reference_cli%enabled = .TRUE.
1835 : END IF
1836 152 : CALL cite_reference(Katbashev2025)
1837 : ! tblite handles periodic long-range terms internally from the CP2K cell periodicity.
1838 : ! Keep xtb_control%do_ewald as read above from XTB/DO_EWALD or SUBSYS/CELL/PERIODIC,
1839 : ! matching the DFTB and CP2K-internal xTB setup.
1840 : END IF
1841 :
1842 8430 : CALL timestop(handle)
1843 8430 : END SUBROUTINE read_qs_section
1844 :
1845 : ! **************************************************************************************************
1846 : !> \brief Read a TBLITE_MIXER section.
1847 : !> \param mixer_section input section
1848 : !> \param iterations tblite SCC iteration limit
1849 : !> \param memory Broyden history length
1850 : !> \param solver native tblite electronic solver id
1851 : !> \param damping mixer damping parameter
1852 : !> \param omega0 Broyden regularization weight
1853 : !> \param min_weight minimum dynamic Broyden weight
1854 : !> \param max_weight maximum dynamic Broyden weight
1855 : !> \param weight_factor residual-to-weight scaling factor
1856 : !> \param section_name diagnostic section name
1857 : ! **************************************************************************************************
1858 1458 : SUBROUTINE read_tblite_mixer_section(mixer_section, iterations, memory, solver, damping, omega0, min_weight, &
1859 : max_weight, weight_factor, section_name)
1860 : TYPE(section_vals_type), POINTER :: mixer_section
1861 : INTEGER, INTENT(INOUT) :: iterations, memory, solver
1862 : REAL(KIND=dp), INTENT(INOUT) :: damping, omega0, min_weight, max_weight, &
1863 : weight_factor
1864 : CHARACTER(LEN=*), INTENT(IN) :: section_name
1865 :
1866 : LOGICAL :: explicit, memory_explicit
1867 :
1868 1426 : CALL section_vals_get(mixer_section, explicit=explicit)
1869 1426 : IF (.NOT. explicit) RETURN
1870 :
1871 4 : CALL section_vals_val_get(mixer_section, "ITERATIONS", i_val=iterations)
1872 4 : CALL section_vals_val_get(mixer_section, "MEMORY", explicit=memory_explicit)
1873 4 : IF (memory_explicit) CALL section_vals_val_get(mixer_section, "MEMORY", i_val=memory)
1874 4 : IF (.NOT. memory_explicit .OR. memory == tblite_mixer_memory_inherit) THEN
1875 2 : memory = iterations
1876 : END IF
1877 4 : CALL section_vals_val_get(mixer_section, "SOLVER", i_val=solver)
1878 4 : CALL section_vals_val_get(mixer_section, "DAMPING", r_val=damping)
1879 4 : CALL section_vals_val_get(mixer_section, "OMEGA0", r_val=omega0)
1880 4 : CALL section_vals_val_get(mixer_section, "MIN_WEIGHT", r_val=min_weight)
1881 4 : CALL section_vals_val_get(mixer_section, "MAX_WEIGHT", r_val=max_weight)
1882 4 : CALL section_vals_val_get(mixer_section, "WEIGHT_FACTOR", r_val=weight_factor)
1883 :
1884 4 : IF (iterations < 1) CPABORT(TRIM(section_name)//"/ITERATIONS must be positive")
1885 4 : IF (memory < 1) CPABORT(TRIM(section_name)//"/MEMORY must be positive")
1886 4 : SELECT CASE (solver)
1887 : CASE (tblite_solver_gvd, tblite_solver_gvr)
1888 : CASE DEFAULT
1889 4 : CPABORT(TRIM(section_name)//"/SOLVER must be GVD or GVR")
1890 : END SELECT
1891 4 : IF (damping <= 0.0_dp) CPABORT(TRIM(section_name)//"/DAMPING must be positive")
1892 4 : IF (omega0 <= 0.0_dp) CPABORT(TRIM(section_name)//"/OMEGA0 must be positive")
1893 4 : IF (min_weight <= 0.0_dp) CPABORT(TRIM(section_name)//"/MIN_WEIGHT must be positive")
1894 4 : IF (max_weight <= 0.0_dp) CPABORT(TRIM(section_name)//"/MAX_WEIGHT must be positive")
1895 4 : IF (max_weight < min_weight) &
1896 0 : CPABORT(TRIM(section_name)//"/MAX_WEIGHT must not be smaller than MIN_WEIGHT")
1897 4 : IF (weight_factor <= 0.0_dp) CPABORT(TRIM(section_name)//"/WEIGHT_FACTOR must be positive")
1898 :
1899 : END SUBROUTINE read_tblite_mixer_section
1900 :
1901 : ! **************************************************************************************************
1902 : !> \brief Read native tblite CLI reference options.
1903 : !> \param ref_cli_section input section
1904 : !> \param ref_cli reference CLI control data
1905 : !> \param cell optional cell used to transform Cartesian input vectors
1906 : ! **************************************************************************************************
1907 2 : SUBROUTINE read_xtb_reference_cli_section(ref_cli_section, ref_cli, cell)
1908 : TYPE(section_vals_type), POINTER :: ref_cli_section
1909 : TYPE(xtb_reference_cli_type), INTENT(INOUT) :: ref_cli
1910 : TYPE(cell_type), OPTIONAL, POINTER :: cell
1911 :
1912 2 : REAL(KIND=dp), DIMENSION(:), POINTER :: efield
1913 : TYPE(section_vals_type), POINTER :: fit_section, guess_section, &
1914 : param_section, solvation_section, &
1915 : tagdiff_section
1916 :
1917 2 : CALL section_vals_val_get(ref_cli_section, "_SECTION_PARAMETERS_", l_val=ref_cli%enabled)
1918 2 : CALL section_vals_val_get(ref_cli_section, "PROGRAM_NAME", c_val=ref_cli%program_name)
1919 2 : CALL section_vals_val_get(ref_cli_section, "GUESS", i_val=ref_cli%guess)
1920 2 : CALL section_vals_val_get(ref_cli_section, "WORK_DIRECTORY", c_val=ref_cli%work_directory)
1921 2 : CALL section_vals_val_get(ref_cli_section, "PREFIX", c_val=ref_cli%prefix)
1922 2 : CALL section_vals_val_get(ref_cli_section, "INPUT_FORMAT", c_val=ref_cli%input_format)
1923 2 : CALL section_vals_val_get(ref_cli_section, "RESTART", c_val=ref_cli%restart_file)
1924 2 : CALL section_vals_val_get(ref_cli_section, "GRAD", c_val=ref_cli%grad_file)
1925 2 : CALL section_vals_val_get(ref_cli_section, "JSON", c_val=ref_cli%json_file)
1926 2 : CALL section_vals_val_get(ref_cli_section, "POST_PROCESSING", c_val=ref_cli%post_processing)
1927 : CALL section_vals_val_get(ref_cli_section, "POST_PROCESSING_OUTPUT", &
1928 2 : c_val=ref_cli%post_processing_output_file)
1929 2 : CALL section_vals_val_get(ref_cli_section, "EFIELD", explicit=ref_cli%efield_active)
1930 2 : IF (ref_cli%efield_active) THEN
1931 2 : NULLIFY (efield)
1932 2 : CALL section_vals_val_get(ref_cli_section, "EFIELD", r_vals=efield)
1933 8 : ref_cli%efield = efield(1:3)
1934 2 : IF (PRESENT(cell)) THEN
1935 2 : IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, ref_cli%efield)
1936 : END IF
1937 : END IF
1938 2 : solvation_section => section_vals_get_subs_vals(ref_cli_section, "IMPLICIT_SOLVATION")
1939 2 : CALL section_vals_get(solvation_section, explicit=ref_cli%solvation_active)
1940 2 : IF (ref_cli%solvation_active) THEN
1941 2 : CALL section_vals_val_get(solvation_section, "MODEL", i_val=ref_cli%solvation_model)
1942 2 : CALL section_vals_val_get(solvation_section, "SOLVENT", c_val=ref_cli%solvation_solvent)
1943 2 : CALL section_vals_val_get(solvation_section, "BORN_KERNEL", i_val=ref_cli%solvation_born_kernel)
1944 2 : CALL section_vals_val_get(solvation_section, "SOLUTION_STATE", i_val=ref_cli%solvation_state)
1945 2 : IF (LEN_TRIM(ref_cli%solvation_solvent) == 0) &
1946 0 : CPABORT("REFERENCE_CLI implicit solvation needs SOLVENT")
1947 2 : IF (ref_cli%solvation_model == tblite_cli_solvation_cpcm .AND. &
1948 : ref_cli%solvation_born_kernel /= tblite_cli_born_kernel_auto) &
1949 0 : CPABORT("BORN_KERNEL is invalid with MODEL CPCM")
1950 2 : IF (ref_cli%solvation_state /= tblite_cli_solution_state_gsolv) THEN
1951 2 : SELECT CASE (ref_cli%solvation_model)
1952 : CASE (tblite_cli_solvation_alpb, tblite_cli_solvation_gbsa)
1953 : ! Native tblite supports solution-state shifts for parametrized named-solvent ALPB/GBSA.
1954 : CASE (tblite_cli_solvation_gbe, tblite_cli_solvation_gb, tblite_cli_solvation_cpcm)
1955 2 : CPABORT("SOLUTION_STATE is valid only for ALPB/GBSA")
1956 : END SELECT
1957 : END IF
1958 : END IF
1959 : CALL section_vals_val_get(ref_cli_section, "ELECTRONIC_TEMPERATURE_GUESS", &
1960 2 : r_val=ref_cli%electronic_temperature_guess)
1961 2 : IF (ref_cli%electronic_temperature_guess < 0.0_dp) &
1962 0 : CPABORT("XTB/TBLITE/REFERENCE_CLI/ELECTRONIC_TEMPERATURE_GUESS must not be negative")
1963 2 : IF (ref_cli%electronic_temperature_guess > 0.0_dp .AND. ref_cli%guess /= tblite_guess_ceh) &
1964 0 : CPABORT("XTB/TBLITE/REFERENCE_CLI/ELECTRONIC_TEMPERATURE_GUESS requires GUESS CEH")
1965 2 : guess_section => section_vals_get_subs_vals(ref_cli_section, "GUESS_CLI")
1966 2 : CALL section_vals_get(guess_section, explicit=ref_cli%guess_cli%enabled)
1967 2 : IF (ref_cli%guess_cli%enabled) THEN
1968 0 : CALL section_vals_val_get(guess_section, "METHOD", i_val=ref_cli%guess_cli%method)
1969 : CALL section_vals_val_get(guess_section, "ELECTRONIC_TEMPERATURE_GUESS", &
1970 0 : r_val=ref_cli%guess_cli%electronic_temperature_guess)
1971 0 : IF (ref_cli%guess_cli%electronic_temperature_guess < 0.0_dp) &
1972 0 : CPABORT("REFERENCE_CLI/GUESS_CLI/ELECTRONIC_TEMPERATURE_GUESS must not be negative")
1973 0 : CALL section_vals_val_get(guess_section, "SOLVER", i_val=ref_cli%guess_cli%solver)
1974 0 : CALL section_vals_val_get(guess_section, "EFIELD", explicit=ref_cli%guess_cli%efield_active)
1975 0 : IF (ref_cli%guess_cli%efield_active) THEN
1976 0 : NULLIFY (efield)
1977 0 : CALL section_vals_val_get(guess_section, "EFIELD", r_vals=efield)
1978 0 : ref_cli%guess_cli%efield = efield(1:3)
1979 0 : IF (PRESENT(cell)) THEN
1980 0 : IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, ref_cli%guess_cli%efield)
1981 : END IF
1982 : END IF
1983 0 : CALL section_vals_val_get(guess_section, "GRAD", l_val=ref_cli%guess_cli%grad)
1984 0 : CALL section_vals_val_get(guess_section, "JSON", c_val=ref_cli%guess_cli%json_file)
1985 0 : CALL section_vals_val_get(guess_section, "INPUT_FORMAT", c_val=ref_cli%guess_cli%input_format)
1986 0 : CALL section_vals_val_get(guess_section, "INPUT_FILE", c_val=ref_cli%guess_cli%input_file)
1987 : END IF
1988 2 : param_section => section_vals_get_subs_vals(ref_cli_section, "PARAM_CLI")
1989 2 : CALL section_vals_get(param_section, explicit=ref_cli%param_cli%enabled)
1990 2 : IF (ref_cli%param_cli%enabled) THEN
1991 : CALL section_vals_val_get(param_section, "METHOD", explicit=ref_cli%param_cli%method_explicit, &
1992 0 : i_val=ref_cli%param_cli%method)
1993 0 : CALL section_vals_val_get(param_section, "OUTPUT", c_val=ref_cli%param_cli%output_file)
1994 0 : CALL section_vals_val_get(param_section, "INPUT_FILE", c_val=ref_cli%param_cli%input_file)
1995 : END IF
1996 2 : fit_section => section_vals_get_subs_vals(ref_cli_section, "FIT_CLI")
1997 2 : CALL section_vals_get(fit_section, explicit=ref_cli%fit_cli%enabled)
1998 2 : IF (ref_cli%fit_cli%enabled) THEN
1999 0 : CALL section_vals_val_get(fit_section, "PARAM_FILE", c_val=ref_cli%fit_cli%param_file)
2000 0 : CALL section_vals_val_get(fit_section, "INPUT_FILE", c_val=ref_cli%fit_cli%input_file)
2001 0 : CALL section_vals_val_get(fit_section, "DRY_RUN", l_val=ref_cli%fit_cli%dry_run)
2002 0 : CALL section_vals_val_get(fit_section, "COPY", c_val=ref_cli%fit_cli%copy_file)
2003 0 : IF (LEN_TRIM(ref_cli%fit_cli%param_file) == 0) &
2004 0 : CPABORT("XTB/TBLITE/REFERENCE_CLI/FIT_CLI needs PARAM_FILE")
2005 0 : IF (LEN_TRIM(ref_cli%fit_cli%input_file) == 0) &
2006 0 : CPABORT("XTB/TBLITE/REFERENCE_CLI/FIT_CLI needs INPUT_FILE")
2007 : END IF
2008 2 : tagdiff_section => section_vals_get_subs_vals(ref_cli_section, "TAGDIFF_CLI")
2009 2 : CALL section_vals_get(tagdiff_section, explicit=ref_cli%tagdiff_cli%enabled)
2010 2 : IF (ref_cli%tagdiff_cli%enabled) THEN
2011 0 : CALL section_vals_val_get(tagdiff_section, "ACTUAL", c_val=ref_cli%tagdiff_cli%actual_file)
2012 0 : CALL section_vals_val_get(tagdiff_section, "REFERENCE", c_val=ref_cli%tagdiff_cli%reference_file)
2013 0 : CALL section_vals_val_get(tagdiff_section, "FIT", l_val=ref_cli%tagdiff_cli%fit)
2014 0 : IF (LEN_TRIM(ref_cli%tagdiff_cli%actual_file) == 0) &
2015 0 : CPABORT("XTB/TBLITE/REFERENCE_CLI/TAGDIFF_CLI needs ACTUAL")
2016 0 : IF (LEN_TRIM(ref_cli%tagdiff_cli%reference_file) == 0) &
2017 0 : CPABORT("XTB/TBLITE/REFERENCE_CLI/TAGDIFF_CLI needs REFERENCE")
2018 : END IF
2019 2 : CALL section_vals_val_get(ref_cli_section, "KEEP_FILES", l_val=ref_cli%keep_files)
2020 2 : CALL section_vals_val_get(ref_cli_section, "ERROR_LIMIT", r_val=ref_cli%error_limit)
2021 2 : CALL section_vals_val_get(ref_cli_section, "STOP_ON_ERROR", l_val=ref_cli%stop_on_error)
2022 2 : CALL section_vals_val_get(ref_cli_section, "CHECK_ENERGY", l_val=ref_cli%check_energy)
2023 2 : CALL section_vals_val_get(ref_cli_section, "CHECK_FORCES", l_val=ref_cli%check_forces)
2024 2 : CALL section_vals_val_get(ref_cli_section, "CHECK_VIRIAL", l_val=ref_cli%check_virial)
2025 :
2026 2 : END SUBROUTINE read_xtb_reference_cli_section
2027 :
2028 : ! **************************************************************************************************
2029 : !> \brief Read TDDFPT-related input parameters.
2030 : !> \param t_control TDDFPT control parameters
2031 : !> \param t_section TDDFPT input section
2032 : !> \param qs_control Quickstep control parameters
2033 : ! **************************************************************************************************
2034 8462 : SUBROUTINE read_tddfpt2_control(t_control, t_section, qs_control)
2035 : TYPE(tddfpt2_control_type), POINTER :: t_control
2036 : TYPE(section_vals_type), POINTER :: t_section
2037 : TYPE(qs_control_type), POINTER :: qs_control
2038 :
2039 : CHARACTER(LEN=*), PARAMETER :: routineN = 'read_tddfpt2_control'
2040 :
2041 : CHARACTER(LEN=default_string_length), &
2042 8462 : DIMENSION(:), POINTER :: tmpstringlist
2043 : INTEGER :: handle, irep, isize, nrep
2044 8462 : INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
2045 : LOGICAL :: do_ewald, do_exchange, expl, explicit, &
2046 : multigrid_set
2047 : REAL(KIND=dp) :: filter, fval, hfx
2048 : TYPE(section_vals_type), POINTER :: dipole_section, mgrid_section, &
2049 : soc_section, stda_section, xc_func, &
2050 : xc_section
2051 :
2052 8462 : CALL timeset(routineN, handle)
2053 :
2054 8462 : CALL section_vals_val_get(t_section, "_SECTION_PARAMETERS_", l_val=t_control%enabled)
2055 :
2056 8462 : CALL section_vals_val_get(t_section, "NSTATES", i_val=t_control%nstates)
2057 8462 : CALL section_vals_val_get(t_section, "MAX_ITER", i_val=t_control%niters)
2058 8462 : CALL section_vals_val_get(t_section, "MAX_KV", i_val=t_control%nkvs)
2059 8462 : CALL section_vals_val_get(t_section, "NLUMO", i_val=t_control%nlumo)
2060 8462 : CALL section_vals_val_get(t_section, "NPROC_STATE", i_val=t_control%nprocs)
2061 8462 : CALL section_vals_val_get(t_section, "KERNEL", i_val=t_control%kernel)
2062 8462 : CALL section_vals_val_get(t_section, "SPINFLIP", i_val=t_control%spinflip)
2063 8462 : CALL section_vals_val_get(t_section, "OE_CORR", i_val=t_control%oe_corr)
2064 8462 : CALL section_vals_val_get(t_section, "EV_SHIFT", r_val=t_control%ev_shift)
2065 8462 : CALL section_vals_val_get(t_section, "EOS_SHIFT", r_val=t_control%eos_shift)
2066 :
2067 8462 : CALL section_vals_val_get(t_section, "CONVERGENCE", r_val=t_control%conv)
2068 8462 : CALL section_vals_val_get(t_section, "MIN_AMPLITUDE", r_val=t_control%min_excitation_amplitude)
2069 8462 : CALL section_vals_val_get(t_section, "ORTHOGONAL_EPS", r_val=t_control%orthogonal_eps)
2070 :
2071 8462 : CALL section_vals_val_get(t_section, "RESTART", l_val=t_control%is_restart)
2072 8462 : CALL section_vals_val_get(t_section, "RKS_TRIPLETS", l_val=t_control%rks_triplets)
2073 8462 : CALL section_vals_val_get(t_section, "DO_LRIGPW", l_val=t_control%do_lrigpw)
2074 8462 : CALL section_vals_val_get(t_section, "DO_SMEARING", l_val=t_control%do_smearing)
2075 8462 : CALL section_vals_val_get(t_section, "DO_BSE", l_val=t_control%do_bse)
2076 8462 : CALL section_vals_val_get(t_section, "DO_BSE_W_ONLY", l_val=t_control%do_bse_w_only)
2077 8462 : CALL section_vals_val_get(t_section, "DO_BSE_GW_ONLY", l_val=t_control%do_bse_gw_only)
2078 8462 : CALL section_vals_val_get(t_section, "ADMM_KERNEL_CORRECTION_SYMMETRIC", l_val=t_control%admm_symm)
2079 8462 : CALL section_vals_val_get(t_section, "ADMM_KERNEL_XC_CORRECTION", l_val=t_control%admm_xc_correction)
2080 8462 : CALL section_vals_val_get(t_section, "EXCITON_DESCRIPTORS", l_val=t_control%do_exciton_descriptors)
2081 8462 : CALL section_vals_val_get(t_section, "DIRECTIONAL_EXCITON_DESCRIPTORS", l_val=t_control%do_directional_exciton_descriptors)
2082 :
2083 : ! read automatically generated auxiliary basis for LRI
2084 8462 : CALL section_vals_val_get(t_section, "AUTO_BASIS", n_rep_val=nrep)
2085 16924 : DO irep = 1, nrep
2086 8462 : CALL section_vals_val_get(t_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
2087 16924 : IF (SIZE(tmpstringlist) == 2) THEN
2088 8462 : CALL uppercase(tmpstringlist(2))
2089 8462 : SELECT CASE (tmpstringlist(2))
2090 : CASE ("X")
2091 0 : isize = -1
2092 : CASE ("SMALL")
2093 0 : isize = 0
2094 : CASE ("MEDIUM")
2095 0 : isize = 1
2096 : CASE ("LARGE")
2097 0 : isize = 2
2098 : CASE ("HUGE")
2099 0 : isize = 3
2100 : CASE DEFAULT
2101 8462 : CPABORT("Unknown basis size in AUTO_BASIS keyword:"//TRIM(tmpstringlist(1)))
2102 : END SELECT
2103 : !
2104 8462 : SELECT CASE (tmpstringlist(1))
2105 : CASE ("X")
2106 : CASE ("P_LRI_AUX")
2107 0 : t_control%auto_basis_p_lri_aux = isize
2108 : CASE DEFAULT
2109 8462 : CPABORT("Unknown basis type in AUTO_BASIS keyword:"//TRIM(tmpstringlist(1)))
2110 : END SELECT
2111 : ELSE
2112 : CALL cp_abort(__LOCATION__, &
2113 0 : "AUTO_BASIS keyword in &PROPERTIES &TDDFT section has a wrong number of arguments.")
2114 : END IF
2115 : END DO
2116 :
2117 8462 : IF (t_control%conv < 0) &
2118 0 : t_control%conv = ABS(t_control%conv)
2119 :
2120 : ! DIPOLE_MOMENTS subsection
2121 8462 : dipole_section => section_vals_get_subs_vals(t_section, "DIPOLE_MOMENTS")
2122 8462 : CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", explicit=explicit)
2123 8462 : IF (explicit) THEN
2124 36 : CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", i_val=t_control%dipole_form)
2125 : ELSE
2126 8426 : t_control%dipole_form = 0
2127 : END IF
2128 8462 : CALL section_vals_val_get(dipole_section, "REFERENCE", i_val=t_control%dipole_reference)
2129 8462 : CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", explicit=explicit)
2130 8462 : IF (explicit) THEN
2131 0 : CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", r_vals=t_control%dipole_ref_point)
2132 : ELSE
2133 8462 : NULLIFY (t_control%dipole_ref_point)
2134 8462 : IF (t_control%dipole_form == tddfpt_dipole_length .AND. t_control%dipole_reference == use_mom_ref_user) THEN
2135 0 : CPABORT("User-defined reference point should be given explicitly")
2136 : END IF
2137 : END IF
2138 :
2139 : !SOC subsection
2140 8462 : soc_section => section_vals_get_subs_vals(t_section, "SOC")
2141 8462 : CALL section_vals_get(soc_section, explicit=explicit)
2142 8462 : IF (explicit) THEN
2143 10 : t_control%do_soc = .TRUE.
2144 : END IF
2145 :
2146 : ! MGRID subsection
2147 8462 : mgrid_section => section_vals_get_subs_vals(t_section, "MGRID")
2148 8462 : CALL section_vals_get(mgrid_section, explicit=t_control%mgrid_is_explicit)
2149 :
2150 8462 : IF (t_control%mgrid_is_explicit) THEN
2151 10 : CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=t_control%mgrid_ngrids, explicit=explicit)
2152 10 : IF (.NOT. explicit) t_control%mgrid_ngrids = SIZE(qs_control%e_cutoff)
2153 :
2154 10 : CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=t_control%mgrid_cutoff, explicit=explicit)
2155 10 : IF (.NOT. explicit) t_control%mgrid_cutoff = qs_control%cutoff
2156 :
2157 : CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", &
2158 10 : r_val=t_control%mgrid_progression_factor, explicit=explicit)
2159 10 : IF (explicit) THEN
2160 0 : IF (t_control%mgrid_progression_factor <= 1.0_dp) &
2161 : CALL cp_abort(__LOCATION__, &
2162 0 : "Progression factor should be greater then 1.0 to ensure multi-grid ordering")
2163 : ELSE
2164 10 : t_control%mgrid_progression_factor = qs_control%progression_factor
2165 : END IF
2166 :
2167 10 : CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=t_control%mgrid_commensurate_mgrids, explicit=explicit)
2168 10 : IF (.NOT. explicit) t_control%mgrid_commensurate_mgrids = qs_control%commensurate_mgrids
2169 10 : IF (t_control%mgrid_commensurate_mgrids) THEN
2170 0 : IF (explicit) THEN
2171 0 : t_control%mgrid_progression_factor = 4.0_dp
2172 : ELSE
2173 0 : t_control%mgrid_progression_factor = qs_control%progression_factor
2174 : END IF
2175 : END IF
2176 :
2177 10 : CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=t_control%mgrid_relative_cutoff, explicit=explicit)
2178 10 : IF (.NOT. explicit) t_control%mgrid_relative_cutoff = qs_control%relative_cutoff
2179 :
2180 10 : CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set, explicit=explicit)
2181 10 : IF (.NOT. explicit) multigrid_set = .FALSE.
2182 10 : IF (multigrid_set) THEN
2183 0 : CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=t_control%mgrid_e_cutoff)
2184 : ELSE
2185 10 : NULLIFY (t_control%mgrid_e_cutoff)
2186 : END IF
2187 :
2188 10 : CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=t_control%mgrid_realspace_mgrids, explicit=explicit)
2189 10 : IF (.NOT. explicit) t_control%mgrid_realspace_mgrids = qs_control%realspace_mgrids
2190 :
2191 : CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
2192 10 : l_val=t_control%mgrid_skip_load_balance, explicit=explicit)
2193 10 : IF (.NOT. explicit) t_control%mgrid_skip_load_balance = qs_control%skip_load_balance_distributed
2194 :
2195 10 : IF (ASSOCIATED(t_control%mgrid_e_cutoff)) THEN
2196 0 : IF (SIZE(t_control%mgrid_e_cutoff) /= t_control%mgrid_ngrids) &
2197 0 : CPABORT("Inconsistent values for number of multi-grids")
2198 :
2199 : ! sort multi-grids in descending order according to their cutoff values
2200 0 : t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
2201 0 : ALLOCATE (inds(t_control%mgrid_ngrids))
2202 0 : CALL sort(t_control%mgrid_e_cutoff, t_control%mgrid_ngrids, inds)
2203 0 : DEALLOCATE (inds)
2204 0 : t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
2205 : END IF
2206 : END IF
2207 :
2208 : ! expand XC subsection (if given explicitly)
2209 8462 : xc_section => section_vals_get_subs_vals(t_section, "XC")
2210 8462 : xc_func => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
2211 8462 : CALL section_vals_get(xc_func, explicit=explicit)
2212 8462 : IF (explicit) &
2213 298 : CALL xc_functionals_expand(xc_func, xc_section)
2214 :
2215 : ! sTDA subsection
2216 8462 : stda_section => section_vals_get_subs_vals(t_section, "STDA")
2217 8462 : IF (t_control%kernel == tddfpt_kernel_stda) THEN
2218 122 : t_control%stda_control%hfx_fraction = 0.0_dp
2219 122 : t_control%stda_control%do_exchange = .TRUE.
2220 122 : t_control%stda_control%eps_td_filter = 1.e-10_dp
2221 122 : t_control%stda_control%mn_alpha = -99.0_dp
2222 122 : t_control%stda_control%mn_beta = -99.0_dp
2223 : ! set default for Ewald method (on/off) dependent on periodicity
2224 220 : SELECT CASE (qs_control%periodicity)
2225 : CASE (0)
2226 98 : t_control%stda_control%do_ewald = .FALSE.
2227 : CASE (1)
2228 0 : t_control%stda_control%do_ewald = .TRUE.
2229 : CASE (2)
2230 0 : t_control%stda_control%do_ewald = .TRUE.
2231 : CASE (3)
2232 24 : t_control%stda_control%do_ewald = .TRUE.
2233 : CASE DEFAULT
2234 122 : CPABORT("Illegal value for periodiciy")
2235 : END SELECT
2236 122 : CALL section_vals_get(stda_section, explicit=explicit)
2237 122 : IF (explicit) THEN
2238 106 : CALL section_vals_val_get(stda_section, "HFX_FRACTION", r_val=hfx, explicit=expl)
2239 106 : IF (expl) t_control%stda_control%hfx_fraction = hfx
2240 106 : CALL section_vals_val_get(stda_section, "EPS_TD_FILTER", r_val=filter, explicit=expl)
2241 106 : IF (expl) t_control%stda_control%eps_td_filter = filter
2242 106 : CALL section_vals_val_get(stda_section, "DO_EWALD", l_val=do_ewald, explicit=expl)
2243 106 : IF (expl) t_control%stda_control%do_ewald = do_ewald
2244 106 : CALL section_vals_val_get(stda_section, "DO_EXCHANGE", l_val=do_exchange, explicit=expl)
2245 106 : IF (expl) t_control%stda_control%do_exchange = do_exchange
2246 106 : CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_CEXP", r_val=fval)
2247 106 : t_control%stda_control%mn_alpha = fval
2248 106 : CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_XEXP", r_val=fval)
2249 106 : t_control%stda_control%mn_beta = fval
2250 : END IF
2251 122 : CALL section_vals_val_get(stda_section, "COULOMB_SR_CUT", r_val=fval)
2252 122 : t_control%stda_control%coulomb_sr_cut = fval
2253 122 : CALL section_vals_val_get(stda_section, "COULOMB_SR_EPS", r_val=fval)
2254 122 : t_control%stda_control%coulomb_sr_eps = fval
2255 : END IF
2256 :
2257 8462 : CALL timestop(handle)
2258 8462 : END SUBROUTINE read_tddfpt2_control
2259 :
2260 : ! **************************************************************************************************
2261 : !> \brief Write the DFT control parameters to the output unit.
2262 : !> \param dft_control ...
2263 : !> \param dft_section ...
2264 : ! **************************************************************************************************
2265 14426 : SUBROUTINE write_dft_control(dft_control, dft_section)
2266 : TYPE(dft_control_type), POINTER :: dft_control
2267 : TYPE(section_vals_type), POINTER :: dft_section
2268 :
2269 : CHARACTER(len=*), PARAMETER :: routineN = 'write_dft_control'
2270 :
2271 : CHARACTER(LEN=20) :: tmpStr
2272 : INTEGER :: handle, i, i_rep, n_rep, output_unit
2273 : REAL(kind=dp) :: density_cut, density_smooth_cut_range, &
2274 : gradient_cut, tau_cut
2275 : TYPE(cp_logger_type), POINTER :: logger
2276 : TYPE(enumeration_type), POINTER :: enum
2277 : TYPE(keyword_type), POINTER :: keyword
2278 : TYPE(section_type), POINTER :: section
2279 : TYPE(section_vals_type), POINTER :: xc_section
2280 :
2281 9846 : IF (dft_control%qs_control%semi_empirical) RETURN
2282 7424 : IF (dft_control%qs_control%dftb) RETURN
2283 7132 : IF (dft_control%qs_control%xtb) THEN
2284 1130 : CALL write_xtb_control(dft_control%qs_control%xtb_control, dft_section)
2285 1130 : RETURN
2286 : END IF
2287 6002 : CALL timeset(routineN, handle)
2288 :
2289 6002 : NULLIFY (logger)
2290 6002 : logger => cp_get_default_logger()
2291 :
2292 : output_unit = cp_print_key_unit_nr(logger, dft_section, &
2293 6002 : "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2294 :
2295 6002 : IF (output_unit > 0) THEN
2296 :
2297 1485 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
2298 :
2299 1485 : IF (dft_control%uks) THEN
2300 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T78,A)") &
2301 421 : "DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation", "UKS"
2302 1064 : ELSE IF (dft_control%roks) THEN
2303 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T77,A)") &
2304 15 : "DFT| Spin restricted open Kohn-Sham calculation", "ROKS"
2305 : ELSE
2306 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T78,A)") &
2307 1049 : "DFT| Spin restricted Kohn-Sham (RKS) calculation", "RKS"
2308 : END IF
2309 :
2310 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,I5)") &
2311 1485 : "DFT| Multiplicity", dft_control%multiplicity
2312 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,I5)") &
2313 1485 : "DFT| Number of spin states", dft_control%nspins
2314 :
2315 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,I5)") &
2316 1485 : "DFT| Charge", dft_control%charge
2317 :
2318 1485 : IF (dft_control%sic_method_id /= sic_none) CALL cite_reference(VandeVondele2005b)
2319 2956 : SELECT CASE (dft_control%sic_method_id)
2320 : CASE (sic_none)
2321 1471 : tmpstr = "NO"
2322 : CASE (sic_mauri_spz)
2323 6 : tmpstr = "SPZ/MAURI SIC"
2324 : CASE (sic_mauri_us)
2325 3 : tmpstr = "US/MAURI SIC"
2326 : CASE (sic_ad)
2327 3 : tmpstr = "AD SIC"
2328 : CASE (sic_eo)
2329 2 : tmpstr = "Explicit Orbital SIC"
2330 : CASE DEFAULT
2331 : ! fix throughout the cp2k for this option
2332 1485 : CPABORT("SIC option unknown")
2333 : END SELECT
2334 :
2335 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
2336 1485 : "DFT| Self-interaction correction (SIC)", ADJUSTR(TRIM(tmpstr))
2337 :
2338 1485 : IF (dft_control%sic_method_id /= sic_none) THEN
2339 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,ES15.6)") &
2340 14 : "DFT| SIC scaling parameter a", dft_control%sic_scaling_a, &
2341 28 : "DFT| SIC scaling parameter b", dft_control%sic_scaling_b
2342 : END IF
2343 :
2344 1485 : IF (dft_control%sic_method_id == sic_eo) THEN
2345 2 : IF (dft_control%sic_list_id == sic_list_all) THEN
2346 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,A)") &
2347 1 : "DFT| SIC orbitals", "ALL"
2348 : END IF
2349 2 : IF (dft_control%sic_list_id == sic_list_unpaired) THEN
2350 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,A)") &
2351 1 : "DFT| SIC orbitals", "UNPAIRED"
2352 : END IF
2353 : END IF
2354 :
2355 1485 : CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
2356 1485 : CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
2357 1485 : CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
2358 1485 : CALL section_vals_val_get(xc_section, "density_smooth_cutoff_range", r_val=density_smooth_cut_range)
2359 :
2360 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,ES15.6)") &
2361 1485 : "DFT| Cutoffs: density ", density_cut, &
2362 1485 : "DFT| gradient", gradient_cut, &
2363 1485 : "DFT| tau ", tau_cut, &
2364 2970 : "DFT| cutoff_smoothing_range", density_smooth_cut_range
2365 : CALL section_vals_val_get(xc_section, "XC_GRID%XC_SMOOTH_RHO", &
2366 1485 : c_val=tmpStr)
2367 : WRITE (output_unit, '( A, T61, A )') &
2368 1485 : " DFT| XC density smoothing ", ADJUSTR(tmpStr)
2369 : CALL section_vals_val_get(xc_section, "XC_GRID%XC_DERIV", &
2370 1485 : c_val=tmpStr)
2371 : WRITE (output_unit, '( A, T61, A )') &
2372 1485 : " DFT| XC derivatives ", ADJUSTR(tmpStr)
2373 1485 : IF (dft_control%dft_plus_u) THEN
2374 16 : NULLIFY (enum, keyword, section)
2375 16 : CALL create_dft_section(section)
2376 16 : keyword => section_get_keyword(section, "PLUS_U_METHOD")
2377 16 : CALL keyword_get(keyword, enum=enum)
2378 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T41,A40)") &
2379 16 : "DFT+U| Method", ADJUSTR(TRIM(enum_i2c(enum, dft_control%plus_u_method_id)))
2380 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2381 16 : "DFT+U| Check atomic kind information for details"
2382 16 : CALL section_release(section)
2383 : END IF
2384 :
2385 1485 : WRITE (UNIT=output_unit, FMT="(A)") ""
2386 1485 : CALL xc_write(output_unit, xc_section, dft_control%lsd)
2387 :
2388 1485 : IF (dft_control%apply_period_efield) THEN
2389 6 : WRITE (UNIT=output_unit, FMT="(A)") ""
2390 6 : IF (dft_control%period_efield%displacement_field) THEN
2391 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2392 0 : "PERIODIC_EFIELD| Use displacement field formulation"
2393 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,1X,ES14.6)") &
2394 0 : "PERIODIC_EFIELD| Displacement field filter: x", &
2395 0 : dft_control%period_efield%d_filter(1), &
2396 0 : "PERIODIC_EFIELD| y", &
2397 0 : dft_control%period_efield%d_filter(2), &
2398 0 : "PERIODIC_EFIELD| z", &
2399 0 : dft_control%period_efield%d_filter(3)
2400 : END IF
2401 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,1X,ES14.6)") &
2402 6 : "PERIODIC_EFIELD| Polarisation vector: x", &
2403 6 : dft_control%period_efield%polarisation(1), &
2404 6 : "PERIODIC_EFIELD| y", &
2405 6 : dft_control%period_efield%polarisation(2), &
2406 6 : "PERIODIC_EFIELD| z", &
2407 12 : dft_control%period_efield%polarisation(3)
2408 :
2409 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,1X,I14)") &
2410 6 : "PERIODIC_EFIELD| Start Frame:", &
2411 6 : dft_control%period_efield%start_frame, &
2412 6 : "PERIODIC_EFIELD| End Frame:", &
2413 12 : dft_control%period_efield%end_frame
2414 :
2415 6 : IF (ALLOCATED(dft_control%period_efield%strength_list)) THEN
2416 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,1X,I14)") &
2417 2 : "PERIODIC_EFIELD| Number of Intensities:", &
2418 4 : SIZE(dft_control%period_efield%strength_list)
2419 : WRITE (UNIT=output_unit, FMT="(T2,A,I10,T66,1X,ES14.6)") &
2420 2 : "PERIODIC_EFIELD| Intensity List [a.u.] ", &
2421 4 : 1, dft_control%period_efield%strength_list(1)
2422 24 : DO i = 2, SIZE(dft_control%period_efield%strength_list)
2423 : WRITE (UNIT=output_unit, FMT="(T2,A,I10,T66,1X,ES14.6)") &
2424 22 : "PERIODIC_EFIELD| ", &
2425 46 : i, dft_control%period_efield%strength_list(i)
2426 : END DO
2427 : ELSE
2428 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,1X,ES14.6)") &
2429 4 : "PERIODIC_EFIELD| Intensity [a.u.]:", &
2430 8 : dft_control%period_efield%strength
2431 : END IF
2432 :
2433 24 : IF (SQRT(DOT_PRODUCT(dft_control%period_efield%polarisation, &
2434 : dft_control%period_efield%polarisation)) < EPSILON(0.0_dp)) THEN
2435 0 : CPABORT("Invalid (too small) polarisation vector specified for PERIODIC_EFIELD")
2436 : END IF
2437 : END IF
2438 :
2439 1485 : IF (dft_control%do_sccs) THEN
2440 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") &
2441 5 : "SCCS| Self-consistent continuum solvation model"
2442 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2443 5 : "SCCS| Relative permittivity of the solvent (medium)", &
2444 5 : dft_control%sccs_control%epsilon_solvent, &
2445 5 : "SCCS| Absolute permittivity [a.u.]", &
2446 10 : dft_control%sccs_control%epsilon_solvent/fourpi
2447 9 : SELECT CASE (dft_control%sccs_control%method_id)
2448 : CASE (sccs_andreussi)
2449 : WRITE (UNIT=output_unit, FMT="(T2,A,/,(T2,A,T61,ES20.6))") &
2450 4 : "SCCS| Dielectric function proposed by Andreussi et al.", &
2451 4 : "SCCS| rho_max", dft_control%sccs_control%rho_max, &
2452 8 : "SCCS| rho_min", dft_control%sccs_control%rho_min
2453 : CASE (sccs_fattebert_gygi)
2454 : WRITE (UNIT=output_unit, FMT="(T2,A,/,(T2,A,T61,ES20.6))") &
2455 1 : "SCCS| Dielectric function proposed by Fattebert and Gygi", &
2456 1 : "SCCS| beta", dft_control%sccs_control%beta, &
2457 2 : "SCCS| rho_zero", dft_control%sccs_control%rho_zero
2458 : CASE DEFAULT
2459 5 : CPABORT("Invalid SCCS model specified. Please, check your input!")
2460 : END SELECT
2461 6 : SELECT CASE (dft_control%sccs_control%derivative_method)
2462 : CASE (sccs_derivative_fft)
2463 : WRITE (UNIT=output_unit, FMT="(T2,A,T46,A35)") &
2464 1 : "SCCS| Numerical derivative calculation", &
2465 2 : ADJUSTR("FFT")
2466 : CASE (sccs_derivative_cd3)
2467 : WRITE (UNIT=output_unit, FMT="(T2,A,T46,A35)") &
2468 0 : "SCCS| Numerical derivative calculation", &
2469 0 : ADJUSTR("3-point stencil central differences")
2470 : CASE (sccs_derivative_cd5)
2471 : WRITE (UNIT=output_unit, FMT="(T2,A,T46,A35)") &
2472 4 : "SCCS| Numerical derivative calculation", &
2473 8 : ADJUSTR("5-point stencil central differences")
2474 : CASE (sccs_derivative_cd7)
2475 : WRITE (UNIT=output_unit, FMT="(T2,A,T46,A35)") &
2476 0 : "SCCS| Numerical derivative calculation", &
2477 0 : ADJUSTR("7-point stencil central differences")
2478 : CASE DEFAULT
2479 : CALL cp_abort(__LOCATION__, &
2480 : "Invalid derivative method specified for SCCS model. "// &
2481 5 : "Please, check your input!")
2482 : END SELECT
2483 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2484 5 : "SCCS| Repulsion parameter alpha [mN/m] = [dyn/cm]", &
2485 10 : cp_unit_from_cp2k(dft_control%sccs_control%alpha_solvent, "mN/m")
2486 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2487 5 : "SCCS| Dispersion parameter beta [GPa]", &
2488 10 : cp_unit_from_cp2k(dft_control%sccs_control%beta_solvent, "GPa")
2489 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2490 5 : "SCCS| Surface tension gamma [mN/m] = [dyn/cm]", &
2491 10 : cp_unit_from_cp2k(dft_control%sccs_control%gamma_solvent, "mN/m")
2492 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2493 5 : "SCCS| Mixing parameter applied during the iteration cycle", &
2494 10 : dft_control%sccs_control%mixing
2495 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2496 5 : "SCCS| Tolerance for the convergence of the SCCS iteration cycle", &
2497 10 : dft_control%sccs_control%eps_sccs
2498 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,I20)") &
2499 5 : "SCCS| Maximum number of iteration steps", &
2500 10 : dft_control%sccs_control%max_iter
2501 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2502 5 : "SCCS| SCF convergence threshold for starting the SCCS iteration", &
2503 10 : dft_control%sccs_control%eps_scf
2504 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2505 5 : "SCCS| Numerical increment for the cavity surface calculation", &
2506 10 : dft_control%sccs_control%delta_rho
2507 : END IF
2508 :
2509 1485 : WRITE (UNIT=output_unit, FMT="(A)") ""
2510 :
2511 : END IF
2512 :
2513 6002 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
2514 4 : n_rep = SIZE(dft_control%probe)
2515 4 : IF (output_unit > 0) THEN
2516 6 : DO i_rep = 1, n_rep
2517 : WRITE (UNIT=output_unit, FMT="(T2,A,I5)") &
2518 4 : "HP | hair probe set", i_rep
2519 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,*(I5))") &
2520 4 : "HP| atom indexes", &
2521 12 : (dft_control%probe(i_rep)%atom_ids(i), i=1, dft_control%probe(i_rep)%natoms)
2522 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2523 4 : "HP| potential", dft_control%probe(i_rep)%mu
2524 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,F20.2)") &
2525 4 : "HP| temperature", dft_control%probe(i_rep)%T
2526 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2527 6 : "HP| eps_hp", dft_control%probe(i_rep)%eps_hp
2528 : END DO
2529 : END IF
2530 : END IF
2531 :
2532 : CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2533 6002 : "PRINT%DFT_CONTROL_PARAMETERS")
2534 :
2535 6002 : CALL timestop(handle)
2536 :
2537 : END SUBROUTINE write_dft_control
2538 :
2539 : ! **************************************************************************************************
2540 : !> \brief Write the ADMM control parameters to the output unit.
2541 : !> \param admm_control ...
2542 : !> \param dft_section ...
2543 : ! **************************************************************************************************
2544 520 : SUBROUTINE write_admm_control(admm_control, dft_section)
2545 : TYPE(admm_control_type), POINTER :: admm_control
2546 : TYPE(section_vals_type), POINTER :: dft_section
2547 :
2548 : INTEGER :: iounit
2549 : TYPE(cp_logger_type), POINTER :: logger
2550 :
2551 520 : NULLIFY (logger)
2552 520 : logger => cp_get_default_logger()
2553 :
2554 : iounit = cp_print_key_unit_nr(logger, dft_section, &
2555 520 : "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2556 :
2557 520 : IF (iounit > 0) THEN
2558 :
2559 256 : SELECT CASE (admm_control%admm_type)
2560 : CASE (no_admm_type)
2561 124 : WRITE (UNIT=iounit, FMT="(/,T2,A,T77,A)") "ADMM| Specific ADMM type specified", "NONE"
2562 : CASE (admm1_type)
2563 1 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM1"
2564 : CASE (admm2_type)
2565 1 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM2"
2566 : CASE (admms_type)
2567 4 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMS"
2568 : CASE (admmp_type)
2569 1 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMP"
2570 : CASE (admmq_type)
2571 1 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMQ"
2572 : CASE DEFAULT
2573 132 : CPABORT("admm_type")
2574 : END SELECT
2575 :
2576 215 : SELECT CASE (admm_control%purification_method)
2577 : CASE (do_admm_purify_none)
2578 83 : WRITE (UNIT=iounit, FMT="(T2,A,T77,A)") "ADMM| Density matrix purification method", "NONE"
2579 : CASE (do_admm_purify_cauchy)
2580 9 : WRITE (UNIT=iounit, FMT="(T2,A,T75,A)") "ADMM| Density matrix purification method", "Cauchy"
2581 : CASE (do_admm_purify_cauchy_subspace)
2582 5 : WRITE (UNIT=iounit, FMT="(T2,A,T66,A)") "ADMM| Density matrix purification method", "Cauchy subspace"
2583 : CASE (do_admm_purify_mo_diag)
2584 25 : WRITE (UNIT=iounit, FMT="(T2,A,T63,A)") "ADMM| Density matrix purification method", "MO diagonalization"
2585 : CASE (do_admm_purify_mo_no_diag)
2586 3 : WRITE (UNIT=iounit, FMT="(T2,A,T71,A)") "ADMM| Density matrix purification method", "MO no diag"
2587 : CASE (do_admm_purify_mcweeny)
2588 1 : WRITE (UNIT=iounit, FMT="(T2,A,T74,A)") "ADMM| Density matrix purification method", "McWeeny"
2589 : CASE (do_admm_purify_none_dm)
2590 6 : WRITE (UNIT=iounit, FMT="(T2,A,T73,A)") "ADMM| Density matrix purification method", "NONE(DM)"
2591 : CASE DEFAULT
2592 132 : CPABORT("admm_purification_method")
2593 : END SELECT
2594 :
2595 236 : SELECT CASE (admm_control%method)
2596 : CASE (do_admm_basis_projection)
2597 104 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Orbital projection on ADMM basis"
2598 : CASE (do_admm_blocking_purify_full)
2599 3 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Blocked Fock matrix projection with full purification"
2600 : CASE (do_admm_blocked_projection)
2601 6 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Blocked Fock matrix projection"
2602 : CASE (do_admm_charge_constrained_projection)
2603 19 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Orbital projection with charge constrain"
2604 : CASE DEFAULT
2605 132 : CPABORT("admm method")
2606 : END SELECT
2607 :
2608 153 : SELECT CASE (admm_control%scaling_model)
2609 : CASE (do_admm_exch_scaling_none)
2610 : CASE (do_admm_exch_scaling_merlot)
2611 21 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Use Merlot (2014) scaling model"
2612 : CASE DEFAULT
2613 132 : CPABORT("admm scaling_model")
2614 : END SELECT
2615 :
2616 132 : WRITE (UNIT=iounit, FMT="(T2,A,T61,G20.10)") "ADMM| eps_filter", admm_control%eps_filter
2617 :
2618 144 : SELECT CASE (admm_control%aux_exch_func)
2619 : CASE (do_admm_aux_exch_func_none)
2620 12 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| No exchange functional correction term used"
2621 : CASE (do_admm_aux_exch_func_default, do_admm_aux_exch_func_default_libxc)
2622 89 : WRITE (UNIT=iounit, FMT="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "(W)PBEX"
2623 : CASE (do_admm_aux_exch_func_pbex, do_admm_aux_exch_func_pbex_libxc)
2624 22 : WRITE (UNIT=iounit, FMT="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "PBEX"
2625 : CASE (do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc)
2626 8 : WRITE (UNIT=iounit, FMT="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "OPTX"
2627 : CASE (do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc)
2628 1 : WRITE (UNIT=iounit, FMT="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "Becke88"
2629 : CASE (do_admm_aux_exch_func_sx_libxc)
2630 0 : WRITE (UNIT=iounit, FMT="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "SlaterX"
2631 : CASE DEFAULT
2632 132 : CPABORT("admm aux_exch_func")
2633 : END SELECT
2634 :
2635 132 : WRITE (UNIT=iounit, FMT="(A)") ""
2636 :
2637 : END IF
2638 :
2639 : CALL cp_print_key_finished_output(iounit, logger, dft_section, &
2640 520 : "PRINT%DFT_CONTROL_PARAMETERS")
2641 520 : END SUBROUTINE write_admm_control
2642 :
2643 : ! **************************************************************************************************
2644 : !> \brief Write the xTB control parameters to the output unit.
2645 : !> \param xtb_control ...
2646 : !> \param dft_section ...
2647 : ! **************************************************************************************************
2648 1130 : SUBROUTINE write_xtb_control(xtb_control, dft_section)
2649 : TYPE(xtb_control_type), POINTER :: xtb_control
2650 : TYPE(section_vals_type), POINTER :: dft_section
2651 :
2652 : CHARACTER(len=*), PARAMETER :: routineN = 'write_xtb_control'
2653 :
2654 : CHARACTER(LEN=16) :: scc_mixer_name, solver_name
2655 : INTEGER :: handle, output_unit
2656 : TYPE(cp_logger_type), POINTER :: logger
2657 :
2658 1130 : CALL timeset(routineN, handle)
2659 1130 : NULLIFY (logger)
2660 1130 : logger => cp_get_default_logger()
2661 :
2662 : output_unit = cp_print_key_unit_nr(logger, dft_section, &
2663 1130 : "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2664 :
2665 1130 : IF (output_unit > 0) THEN
2666 :
2667 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T31,A50)") &
2668 105 : "xTB| Parameter file", ADJUSTR(TRIM(xtb_control%parameter_file_name))
2669 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2670 105 : "xTB| Basis expansion STO-NG", xtb_control%sto_ng
2671 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2672 105 : "xTB| Basis expansion STO-NG for Hydrogen", xtb_control%h_sto_ng
2673 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,E10.4)") &
2674 105 : "xTB| Repulsive pair potential accuracy", xtb_control%eps_pair
2675 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.6)") &
2676 105 : "xTB| Repulsive enhancement factor", xtb_control%enscale
2677 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,L10)") &
2678 105 : "xTB| Halogen interaction potential", xtb_control%xb_interaction
2679 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
2680 105 : "xTB| Halogen interaction potential cutoff radius", xtb_control%xb_radius
2681 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,L10)") &
2682 105 : "xTB| Nonbonded interactions", xtb_control%do_nonbonded
2683 105 : SELECT CASE (xtb_control%vdw_type)
2684 : CASE (xtb_vdw_type_none)
2685 0 : WRITE (UNIT=output_unit, FMT="(T2,A)") "xTB| No vdW potential selected"
2686 : CASE (xtb_vdw_type_d3)
2687 105 : WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") "xTB| vdW potential type:", "DFTD3(BJ)"
2688 : WRITE (UNIT=output_unit, FMT="(T2,A,T31,A50)") &
2689 105 : "xTB| D3 Dispersion: Parameter file", ADJUSTR(TRIM(xtb_control%dispersion_parameter_file))
2690 : CASE (xtb_vdw_type_d4)
2691 0 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,A)") "xTB| vdW potential type:", "DFTD4"
2692 : WRITE (UNIT=output_unit, FMT="(T2,A,T31,A50)") &
2693 0 : "xTB| D4 Dispersion: Parameter file", ADJUSTR(TRIM(xtb_control%dispersion_parameter_file))
2694 : CASE DEFAULT
2695 105 : CPABORT("vdw type")
2696 : END SELECT
2697 : WRITE (UNIT=output_unit, FMT="(T2,A,T51,3F10.3)") &
2698 105 : "xTB| Huckel constants ks kp kd", xtb_control%ks, xtb_control%kp, xtb_control%kd
2699 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,2F10.3)") &
2700 105 : "xTB| Huckel constants ksp k2sh", xtb_control%ksp, xtb_control%k2sh
2701 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
2702 105 : "xTB| Mataga-Nishimoto exponent", xtb_control%kg
2703 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
2704 105 : "xTB| Repulsion potential exponent", xtb_control%kf
2705 : WRITE (UNIT=output_unit, FMT="(T2,A,T51,3F10.3)") &
2706 105 : "xTB| Coordination number scaling kcn(s) kcn(p) kcn(d)", &
2707 210 : xtb_control%kcns, xtb_control%kcnp, xtb_control%kcnd
2708 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
2709 105 : "xTB| Electronegativity scaling", xtb_control%ken
2710 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,2F10.3)") &
2711 105 : "xTB| Halogen potential scaling kxr kx2", xtb_control%kxr, xtb_control%kx2
2712 185 : SELECT CASE (xtb_control%tblite_scc_mixer)
2713 : CASE (tblite_scc_mixer_auto)
2714 80 : scc_mixer_name = "AUTO"
2715 : CASE (tblite_scc_mixer_tblite)
2716 6 : scc_mixer_name = "TBLITE"
2717 : CASE (tblite_scc_mixer_cp2k)
2718 3 : scc_mixer_name = "CP2K"
2719 : CASE (tblite_scc_mixer_none)
2720 16 : scc_mixer_name = "NONE"
2721 : CASE DEFAULT
2722 105 : CPABORT("Unknown tblite SCC mixer")
2723 : END SELECT
2724 210 : SELECT CASE (xtb_control%tblite_mixer_solver)
2725 : CASE (tblite_solver_gvd)
2726 105 : solver_name = "GVD"
2727 : CASE (tblite_solver_gvr)
2728 0 : solver_name = "GVR"
2729 : CASE DEFAULT
2730 105 : CPABORT("Unknown tblite SCC mixer solver")
2731 : END SELECT
2732 : WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") &
2733 105 : "xTB| SCC mixer:", TRIM(scc_mixer_name)
2734 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
2735 105 : "xTB| tblite accuracy:", xtb_control%tblite_accuracy
2736 105 : IF (LEN_TRIM(xtb_control%tblite_param_file) > 0) THEN
2737 : WRITE (UNIT=output_unit, FMT="(T2,A,T33,A)") &
2738 0 : "xTB| tblite parameter file:", TRIM(xtb_control%tblite_param_file)
2739 : END IF
2740 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
2741 105 : "xTB| tblite SCC mixer damping:", xtb_control%tblite_mixer_damping
2742 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2743 105 : "xTB| tblite SCC mixer iterations:", xtb_control%tblite_mixer_iterations
2744 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2745 105 : "xTB| tblite SCC mixer memory:", xtb_control%tblite_mixer_memory
2746 : WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") &
2747 105 : "xTB| tblite SCC mixer solver:", TRIM(solver_name)
2748 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
2749 105 : "xTB| tblite SCC mixer omega0:", xtb_control%tblite_mixer_omega0
2750 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
2751 105 : "xTB| tblite SCC mixer min weight:", xtb_control%tblite_mixer_min_weight
2752 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
2753 105 : "xTB| tblite SCC mixer max weight:", xtb_control%tblite_mixer_max_weight
2754 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
2755 105 : "xTB| tblite SCC mixer weight factor:", xtb_control%tblite_mixer_weight_factor
2756 105 : WRITE (UNIT=output_unit, FMT="(/)")
2757 :
2758 : END IF
2759 :
2760 : CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2761 1130 : "PRINT%DFT_CONTROL_PARAMETERS")
2762 :
2763 1130 : CALL timestop(handle)
2764 :
2765 1130 : END SUBROUTINE write_xtb_control
2766 :
2767 : ! **************************************************************************************************
2768 : !> \brief Purpose: Write the QS control parameters to the output unit.
2769 : !> \param qs_control ...
2770 : !> \param dft_section ...
2771 : ! **************************************************************************************************
2772 14426 : SUBROUTINE write_qs_control(qs_control, dft_section)
2773 : TYPE(qs_control_type), INTENT(IN) :: qs_control
2774 : TYPE(section_vals_type), POINTER :: dft_section
2775 :
2776 : CHARACTER(len=*), PARAMETER :: routineN = 'write_qs_control'
2777 :
2778 : CHARACTER(len=20) :: method, quadrature
2779 : INTEGER :: handle, i, igrid_level, ngrid_level, &
2780 : output_unit
2781 : TYPE(cp_logger_type), POINTER :: logger
2782 : TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
2783 : TYPE(enumeration_type), POINTER :: enum
2784 : TYPE(keyword_type), POINTER :: keyword
2785 : TYPE(section_type), POINTER :: qs_section
2786 : TYPE(section_vals_type), POINTER :: print_section_vals, qs_section_vals
2787 :
2788 9846 : IF (qs_control%semi_empirical) RETURN
2789 7424 : IF (qs_control%dftb) RETURN
2790 7132 : IF (qs_control%xtb) RETURN
2791 6002 : CALL timeset(routineN, handle)
2792 6002 : NULLIFY (logger, print_section_vals, qs_section, qs_section_vals)
2793 6002 : logger => cp_get_default_logger()
2794 6002 : print_section_vals => section_vals_get_subs_vals(dft_section, "PRINT")
2795 6002 : qs_section_vals => section_vals_get_subs_vals(dft_section, "QS")
2796 6002 : CALL section_vals_get(qs_section_vals, section=qs_section)
2797 :
2798 6002 : NULLIFY (enum, keyword)
2799 6002 : keyword => section_get_keyword(qs_section, "METHOD")
2800 6002 : CALL keyword_get(keyword, enum=enum)
2801 6002 : method = TRIM(enum_i2c(enum, qs_control%method_id))
2802 :
2803 6002 : NULLIFY (enum, keyword)
2804 6002 : keyword => section_get_keyword(qs_section, "QUADRATURE")
2805 6002 : CALL keyword_get(keyword, enum=enum)
2806 6002 : quadrature = TRIM(enum_i2c(enum, qs_control%gapw_control%quadrature))
2807 :
2808 : output_unit = cp_print_key_unit_nr(logger, print_section_vals, &
2809 6002 : "DFT_CONTROL_PARAMETERS", extension=".Log")
2810 6002 : IF (output_unit > 0) THEN
2811 1485 : ngrid_level = SIZE(qs_control%e_cutoff)
2812 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T61,A20)") &
2813 1485 : "QS| Method:", ADJUSTR(method)
2814 1485 : IF (qs_control%pw_grid_opt%spherical) THEN
2815 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A)") &
2816 0 : "QS| Density plane wave grid type", " SPHERICAL HALFSPACE"
2817 1485 : ELSE IF (qs_control%pw_grid_opt%fullspace) THEN
2818 : WRITE (UNIT=output_unit, FMT="(T2,A,T57,A)") &
2819 1485 : "QS| Density plane wave grid type", " NON-SPHERICAL FULLSPACE"
2820 : ELSE
2821 : WRITE (UNIT=output_unit, FMT="(T2,A,T57,A)") &
2822 0 : "QS| Density plane wave grid type", " NON-SPHERICAL HALFSPACE"
2823 : END IF
2824 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2825 1485 : "QS| Number of grid levels:", SIZE(qs_control%e_cutoff)
2826 1485 : IF (ngrid_level == 1) THEN
2827 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
2828 75 : "QS| Density cutoff [a.u.]:", qs_control%e_cutoff(1)
2829 : ELSE
2830 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
2831 1410 : "QS| Density cutoff [a.u.]:", qs_control%cutoff
2832 1410 : IF (qs_control%commensurate_mgrids) &
2833 131 : WRITE (UNIT=output_unit, FMT="(T2,A)") "QS| Using commensurate multigrids"
2834 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
2835 1410 : "QS| Multi grid cutoff [a.u.]: 1) grid level", qs_control%e_cutoff(1)
2836 : WRITE (UNIT=output_unit, FMT="(T2,A,I3,A,T71,F10.1)") &
2837 4398 : ("QS| ", igrid_level, ") grid level", &
2838 5808 : qs_control%e_cutoff(igrid_level), &
2839 7218 : igrid_level=2, SIZE(qs_control%e_cutoff))
2840 : END IF
2841 1485 : IF (qs_control%pao) THEN
2842 0 : WRITE (UNIT=output_unit, FMT="(T2,A)") "QS| PAO active"
2843 : END IF
2844 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
2845 1485 : "QS| Grid level progression factor:", qs_control%progression_factor
2846 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
2847 1485 : "QS| Relative density cutoff [a.u.]:", qs_control%relative_cutoff
2848 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2849 1485 : "QS| Interaction thresholds: eps_pgf_orb:", &
2850 1485 : qs_control%eps_pgf_orb, &
2851 1485 : "QS| eps_filter_matrix:", &
2852 1485 : qs_control%eps_filter_matrix, &
2853 1485 : "QS| eps_core_charge:", &
2854 1485 : qs_control%eps_core_charge, &
2855 1485 : "QS| eps_rho_gspace:", &
2856 1485 : qs_control%eps_rho_gspace, &
2857 1485 : "QS| eps_rho_rspace:", &
2858 1485 : qs_control%eps_rho_rspace, &
2859 1485 : "QS| eps_gvg_rspace:", &
2860 1485 : qs_control%eps_gvg_rspace, &
2861 1485 : "QS| eps_ppl:", &
2862 1485 : qs_control%eps_ppl, &
2863 1485 : "QS| eps_ppnl:", &
2864 2970 : qs_control%eps_ppnl
2865 1485 : IF (qs_control%gapw) THEN
2866 252 : IF (qs_control%gapw_control%accurate_xcint) THEN
2867 : WRITE (UNIT=output_unit, FMT="(T2,A,T69,F12.6)") &
2868 41 : "QS| GAPW| XC integration using accurate scheme: Ref. exponent =", &
2869 82 : qs_control%gapw_control%aweights
2870 : END IF
2871 : !
2872 475 : SELECT CASE (qs_control%gapw_control%basis_1c)
2873 : CASE (gapw_1c_orb)
2874 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2875 223 : "QS| GAPW| One center basis from orbital basis primitives"
2876 : CASE (gapw_1c_small)
2877 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2878 25 : "QS| GAPW| One center basis extended with primitives (small:s)"
2879 : CASE (gapw_1c_medium)
2880 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2881 1 : "QS| GAPW| One center basis extended with primitives (medium:sp)"
2882 : CASE (gapw_1c_large)
2883 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2884 2 : "QS| GAPW| One center basis extended with primitives (large:spd)"
2885 : CASE (gapw_1c_very_large)
2886 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2887 1 : "QS| GAPW| One center basis extended with primitives (very large:spdf)"
2888 : CASE DEFAULT
2889 252 : CPABORT("basis_1c incorrect")
2890 : END SELECT
2891 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2892 252 : "QS| GAPW| eps_fit:", &
2893 252 : qs_control%gapw_control%eps_fit, &
2894 252 : "QS| GAPW| eps_iso:", &
2895 252 : qs_control%gapw_control%eps_iso, &
2896 252 : "QS| GAPW| eps_svd:", &
2897 252 : qs_control%gapw_control%eps_svd, &
2898 252 : "QS| GAPW| eps_cpc:", &
2899 504 : qs_control%gapw_control%eps_cpc
2900 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
2901 252 : "QS| GAPW| atom-r-grid: quadrature:", &
2902 504 : ADJUSTR(quadrature)
2903 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2904 252 : "QS| GAPW| atom-s-grid: max l :", &
2905 252 : qs_control%gapw_control%lmax_sphere, &
2906 252 : "QS| GAPW| max_l_rho0 :", &
2907 504 : qs_control%gapw_control%lmax_rho0
2908 252 : IF (qs_control%gapw_control%non_paw_atoms) THEN
2909 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2910 31 : "QS| GAPW| At least one kind is NOT PAW, i.e. it has only soft AO "
2911 : END IF
2912 252 : IF (qs_control%gapw_control%nopaw_as_gpw) THEN
2913 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2914 31 : "QS| GAPW| The NOT PAW atoms are treated fully GPW"
2915 : END IF
2916 : END IF
2917 1485 : IF (qs_control%gapw_xc) THEN
2918 74 : SELECT CASE (qs_control%gapw_control%basis_1c)
2919 : CASE (gapw_1c_orb)
2920 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2921 32 : "QS| GAPW_XC| One center basis from orbital basis primitives"
2922 : CASE (gapw_1c_small)
2923 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2924 10 : "QS| GAPW_XC| One center basis extended with primitives (small:s)"
2925 : CASE (gapw_1c_medium)
2926 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2927 0 : "QS| GAPW_XC| One center basis extended with primitives (medium:sp)"
2928 : CASE (gapw_1c_large)
2929 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2930 0 : "QS| GAPW_XC| One center basis extended with primitives (large:spd)"
2931 : CASE (gapw_1c_very_large)
2932 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2933 0 : "QS| GAPW_XC| One center basis extended with primitives (very large:spdf)"
2934 : CASE DEFAULT
2935 42 : CPABORT("basis_1c incorrect")
2936 : END SELECT
2937 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2938 42 : "QS| GAPW_XC| eps_fit:", &
2939 42 : qs_control%gapw_control%eps_fit, &
2940 42 : "QS| GAPW_XC| eps_iso:", &
2941 42 : qs_control%gapw_control%eps_iso, &
2942 42 : "QS| GAPW_XC| eps_svd:", &
2943 84 : qs_control%gapw_control%eps_svd
2944 : WRITE (UNIT=output_unit, FMT="(T2,A,T55,A30)") &
2945 42 : "QS| GAPW_XC|atom-r-grid: quadrature:", &
2946 84 : enum_i2c(enum, qs_control%gapw_control%quadrature)
2947 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2948 42 : "QS| GAPW_XC| atom-s-grid: max l :", &
2949 84 : qs_control%gapw_control%lmax_sphere
2950 : END IF
2951 1485 : IF (qs_control%mulliken_restraint) THEN
2952 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2953 1 : "QS| Mulliken restraint target", qs_control%mulliken_restraint_control%target
2954 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2955 1 : "QS| Mulliken restraint strength", qs_control%mulliken_restraint_control%strength
2956 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,I8)") &
2957 1 : "QS| Mulliken restraint atoms: ", qs_control%mulliken_restraint_control%natoms
2958 2 : WRITE (UNIT=output_unit, FMT="(5I8)") qs_control%mulliken_restraint_control%atoms
2959 : END IF
2960 1485 : IF (qs_control%ddapc_restraint) THEN
2961 14 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2962 8 : ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
2963 8 : IF (SIZE(qs_control%ddapc_restraint_control) > 1) &
2964 : WRITE (UNIT=output_unit, FMT="(T2,A,T3,I8)") &
2965 3 : "QS| parameters for DDAPC restraint number", i
2966 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2967 8 : "QS| ddapc restraint target", ddapc_restraint_control%target
2968 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2969 8 : "QS| ddapc restraint strength", ddapc_restraint_control%strength
2970 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,I8)") &
2971 8 : "QS| ddapc restraint atoms: ", ddapc_restraint_control%natoms
2972 17 : WRITE (UNIT=output_unit, FMT="(5I8)") ddapc_restraint_control%atoms
2973 8 : WRITE (UNIT=output_unit, FMT="(T2,A)") "Coefficients:"
2974 17 : WRITE (UNIT=output_unit, FMT="(5F6.2)") ddapc_restraint_control%coeff
2975 6 : SELECT CASE (ddapc_restraint_control%functional_form)
2976 : CASE (do_ddapc_restraint)
2977 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
2978 3 : "QS| ddapc restraint functional form :", "RESTRAINT"
2979 : CASE (do_ddapc_constraint)
2980 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
2981 5 : "QS| ddapc restraint functional form :", "CONSTRAINT"
2982 : CASE DEFAULT
2983 8 : CPABORT("Unknown ddapc restraint")
2984 : END SELECT
2985 : END DO
2986 : END IF
2987 1485 : IF (qs_control%s2_restraint) THEN
2988 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2989 0 : "QS| s2 restraint target", qs_control%s2_restraint_control%target
2990 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2991 0 : "QS| s2 restraint strength", qs_control%s2_restraint_control%strength
2992 0 : SELECT CASE (qs_control%s2_restraint_control%functional_form)
2993 : CASE (do_s2_restraint)
2994 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
2995 0 : "QS| s2 restraint functional form :", "RESTRAINT"
2996 0 : CPABORT("Not yet implemented")
2997 : CASE (do_s2_constraint)
2998 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
2999 0 : "QS| s2 restraint functional form :", "CONSTRAINT"
3000 : CASE DEFAULT
3001 0 : CPABORT("Unknown ddapc restraint")
3002 : END SELECT
3003 : END IF
3004 : END IF
3005 : CALL cp_print_key_finished_output(output_unit, logger, print_section_vals, &
3006 6002 : "DFT_CONTROL_PARAMETERS")
3007 :
3008 6002 : CALL timestop(handle)
3009 :
3010 : END SUBROUTINE write_qs_control
3011 :
3012 : ! **************************************************************************************************
3013 : !> \brief reads the input parameters needed for ddapc.
3014 : !> \param qs_control ...
3015 : !> \param qs_section ...
3016 : !> \param ddapc_restraint_section ...
3017 : !> \author fschiff
3018 : !> \note
3019 : !> either reads DFT%QS%DDAPC_RESTRAINT or PROPERTIES%ET_coupling
3020 : !> if(qs_section is present the DFT part is read, if ddapc_restraint_section
3021 : !> is present ET_COUPLING is read. Avoid having both!!!
3022 : ! **************************************************************************************************
3023 14 : SUBROUTINE read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
3024 :
3025 : TYPE(qs_control_type), INTENT(INOUT) :: qs_control
3026 : TYPE(section_vals_type), OPTIONAL, POINTER :: qs_section, ddapc_restraint_section
3027 :
3028 : INTEGER :: i, j, jj, k, n_rep
3029 14 : INTEGER, DIMENSION(:), POINTER :: tmplist
3030 14 : REAL(KIND=dp), DIMENSION(:), POINTER :: rtmplist
3031 : TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
3032 : TYPE(section_vals_type), POINTER :: ddapc_section
3033 :
3034 14 : IF (PRESENT(ddapc_restraint_section)) THEN
3035 0 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
3036 0 : IF (SIZE(qs_control%ddapc_restraint_control) >= 2) &
3037 0 : CPABORT("ET_COUPLING cannot be used in combination with a normal restraint")
3038 : ELSE
3039 0 : ddapc_section => ddapc_restraint_section
3040 0 : ALLOCATE (qs_control%ddapc_restraint_control(1))
3041 : END IF
3042 : END IF
3043 :
3044 14 : IF (PRESENT(qs_section)) THEN
3045 14 : NULLIFY (ddapc_section)
3046 : ddapc_section => section_vals_get_subs_vals(qs_section, &
3047 14 : "DDAPC_RESTRAINT")
3048 : END IF
3049 :
3050 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
3051 :
3052 18 : CALL ddapc_control_create(qs_control%ddapc_restraint_control(i))
3053 18 : ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
3054 :
3055 : CALL section_vals_val_get(ddapc_section, "STRENGTH", i_rep_section=i, &
3056 18 : r_val=ddapc_restraint_control%strength)
3057 : CALL section_vals_val_get(ddapc_section, "TARGET", i_rep_section=i, &
3058 18 : r_val=ddapc_restraint_control%target)
3059 : CALL section_vals_val_get(ddapc_section, "FUNCTIONAL_FORM", i_rep_section=i, &
3060 18 : i_val=ddapc_restraint_control%functional_form)
3061 : CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
3062 18 : n_rep_val=n_rep)
3063 : CALL section_vals_val_get(ddapc_section, "TYPE_OF_DENSITY", i_rep_section=i, &
3064 18 : i_val=ddapc_restraint_control%density_type)
3065 :
3066 18 : jj = 0
3067 36 : DO k = 1, n_rep
3068 : CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
3069 18 : i_rep_val=k, i_vals=tmplist)
3070 56 : DO j = 1, SIZE(tmplist)
3071 38 : jj = jj + 1
3072 : END DO
3073 : END DO
3074 18 : IF (jj < 1) CPABORT("Need at least 1 atom to use ddapc constraints")
3075 18 : ddapc_restraint_control%natoms = jj
3076 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
3077 0 : DEALLOCATE (ddapc_restraint_control%atoms)
3078 54 : ALLOCATE (ddapc_restraint_control%atoms(ddapc_restraint_control%natoms))
3079 18 : jj = 0
3080 36 : DO k = 1, n_rep
3081 : CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
3082 18 : i_rep_val=k, i_vals=tmplist)
3083 56 : DO j = 1, SIZE(tmplist)
3084 20 : jj = jj + 1
3085 38 : ddapc_restraint_control%atoms(jj) = tmplist(j)
3086 : END DO
3087 : END DO
3088 :
3089 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
3090 0 : DEALLOCATE (ddapc_restraint_control%coeff)
3091 54 : ALLOCATE (ddapc_restraint_control%coeff(ddapc_restraint_control%natoms))
3092 38 : ddapc_restraint_control%coeff = 1.0_dp
3093 :
3094 : CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
3095 18 : n_rep_val=n_rep)
3096 18 : jj = 0
3097 20 : DO k = 1, n_rep
3098 : CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
3099 2 : i_rep_val=k, r_vals=rtmplist)
3100 22 : DO j = 1, SIZE(rtmplist)
3101 2 : jj = jj + 1
3102 2 : IF (jj > ddapc_restraint_control%natoms) &
3103 0 : CPABORT("Need the same number of coeff as there are atoms ")
3104 4 : ddapc_restraint_control%coeff(jj) = rtmplist(j)
3105 : END DO
3106 : END DO
3107 18 : IF (jj < ddapc_restraint_control%natoms .AND. jj /= 0) &
3108 50 : CPABORT("Need no or the same number of coeff as there are atoms.")
3109 : END DO
3110 14 : k = 0
3111 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
3112 18 : IF (qs_control%ddapc_restraint_control(i)%functional_form == &
3113 24 : do_ddapc_constraint) k = k + 1
3114 : END DO
3115 14 : IF (k == 2) CALL cp_abort(__LOCATION__, &
3116 0 : "Only a single constraint possible yet, try to use restraints instead ")
3117 :
3118 14 : END SUBROUTINE read_ddapc_section
3119 :
3120 : ! **************************************************************************************************
3121 : !> \brief ...
3122 : !> \param dft_control ...
3123 : !> \param efield_section ...
3124 : !> \param cell ...
3125 : ! **************************************************************************************************
3126 310 : SUBROUTINE read_efield_sections(dft_control, efield_section, cell)
3127 : TYPE(dft_control_type), POINTER :: dft_control
3128 : TYPE(section_vals_type), POINTER :: efield_section
3129 : TYPE(cell_type), OPTIONAL, POINTER :: cell
3130 :
3131 : CHARACTER(len=default_path_length) :: file_name
3132 : INTEGER :: i, io, j, n, unit_nr
3133 310 : REAL(KIND=dp), DIMENSION(:), POINTER :: tmp_vals
3134 : TYPE(efield_type), POINTER :: efield
3135 : TYPE(section_vals_type), POINTER :: tmp_section
3136 :
3137 620 : DO i = 1, SIZE(dft_control%efield_fields)
3138 310 : NULLIFY (dft_control%efield_fields(i)%efield)
3139 1550 : ALLOCATE (dft_control%efield_fields(i)%efield)
3140 310 : efield => dft_control%efield_fields(i)%efield
3141 310 : NULLIFY (efield%envelop_i_vars, efield%envelop_r_vars)
3142 : CALL section_vals_val_get(efield_section, "INTENSITY", i_rep_section=i, &
3143 310 : r_val=efield%strength)
3144 :
3145 : CALL section_vals_val_get(efield_section, "POLARISATION", i_rep_section=i, &
3146 310 : r_vals=tmp_vals)
3147 930 : ALLOCATE (efield%polarisation(SIZE(tmp_vals)))
3148 2480 : efield%polarisation = tmp_vals
3149 310 : IF (PRESENT(cell)) THEN
3150 310 : IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, efield%polarisation(1:3))
3151 : END IF
3152 : CALL section_vals_val_get(efield_section, "PHASE", i_rep_section=i, &
3153 310 : r_val=efield%phase_offset)
3154 : CALL section_vals_val_get(efield_section, "ENVELOP", i_rep_section=i, &
3155 310 : i_val=efield%envelop_id)
3156 : CALL section_vals_val_get(efield_section, "WAVELENGTH", i_rep_section=i, &
3157 310 : r_val=efield%wavelength)
3158 : CALL section_vals_val_get(efield_section, "VEC_POT_INITIAL", i_rep_section=i, &
3159 310 : r_vals=tmp_vals)
3160 2480 : efield%vec_pot_initial = tmp_vals
3161 310 : IF (PRESENT(cell)) THEN
3162 310 : IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, efield%vec_pot_initial(1:3))
3163 : END IF
3164 :
3165 620 : IF (efield%envelop_id == constant_env) THEN
3166 298 : ALLOCATE (efield%envelop_i_vars(2))
3167 298 : tmp_section => section_vals_get_subs_vals(efield_section, "CONSTANT_ENV", i_rep_section=i)
3168 : CALL section_vals_val_get(tmp_section, "START_STEP", &
3169 298 : i_val=efield%envelop_i_vars(1))
3170 : CALL section_vals_val_get(tmp_section, "END_STEP", &
3171 298 : i_val=efield%envelop_i_vars(2))
3172 12 : ELSE IF (efield%envelop_id == gaussian_env) THEN
3173 8 : ALLOCATE (efield%envelop_r_vars(2))
3174 8 : tmp_section => section_vals_get_subs_vals(efield_section, "GAUSSIAN_ENV", i_rep_section=i)
3175 : CALL section_vals_val_get(tmp_section, "T0", &
3176 8 : r_val=efield%envelop_r_vars(1))
3177 : CALL section_vals_val_get(tmp_section, "SIGMA", &
3178 8 : r_val=efield%envelop_r_vars(2))
3179 4 : ELSE IF (efield%envelop_id == ramp_env) THEN
3180 2 : ALLOCATE (efield%envelop_i_vars(4))
3181 2 : tmp_section => section_vals_get_subs_vals(efield_section, "RAMP_ENV", i_rep_section=i)
3182 : CALL section_vals_val_get(tmp_section, "START_STEP_IN", &
3183 2 : i_val=efield%envelop_i_vars(1))
3184 : CALL section_vals_val_get(tmp_section, "END_STEP_IN", &
3185 2 : i_val=efield%envelop_i_vars(2))
3186 : CALL section_vals_val_get(tmp_section, "START_STEP_OUT", &
3187 2 : i_val=efield%envelop_i_vars(3))
3188 : CALL section_vals_val_get(tmp_section, "END_STEP_OUT", &
3189 2 : i_val=efield%envelop_i_vars(4))
3190 2 : ELSE IF (efield%envelop_id == custom_env) THEN
3191 2 : tmp_section => section_vals_get_subs_vals(efield_section, "CUSTOM_ENV", i_rep_section=i)
3192 2 : CALL section_vals_val_get(tmp_section, "EFIELD_FILE_NAME", c_val=file_name)
3193 2 : CALL open_file(file_name=TRIM(file_name), file_action="READ", file_status="OLD", unit_number=unit_nr)
3194 : !Determine the number of lines in file
3195 2 : n = 0
3196 10 : DO WHILE (.TRUE.)
3197 12 : READ (unit_nr, *, iostat=io)
3198 12 : IF (io /= 0) EXIT
3199 10 : n = n + 1
3200 : END DO
3201 2 : REWIND (unit_nr)
3202 6 : ALLOCATE (efield%envelop_r_vars(n + 1))
3203 : !Store the timestep of the list in the first entry of the r_vars
3204 2 : CALL section_vals_val_get(tmp_section, "TIMESTEP", r_val=efield%envelop_r_vars(1))
3205 : !Read the file
3206 12 : DO j = 2, n + 1
3207 10 : READ (unit_nr, *) efield%envelop_r_vars(j)
3208 12 : efield%envelop_r_vars(j) = cp_unit_to_cp2k(efield%envelop_r_vars(j), "volt/m")
3209 : END DO
3210 2 : CALL close_file(unit_nr)
3211 : END IF
3212 : END DO
3213 310 : END SUBROUTINE read_efield_sections
3214 :
3215 : ! **************************************************************************************************
3216 : !> \brief reads the input parameters needed real time propagation
3217 : !> \param dft_control ...
3218 : !> \param rtp_section ...
3219 : !> \author fschiff
3220 : ! **************************************************************************************************
3221 1536 : SUBROUTINE read_rtp_section(dft_control, rtp_section)
3222 :
3223 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
3224 : TYPE(section_vals_type), POINTER :: rtp_section
3225 :
3226 : INTEGER :: i, j, n_elems
3227 256 : INTEGER, DIMENSION(:), POINTER :: tmp
3228 : LOGICAL :: is_present, local_moment_possible
3229 : TYPE(section_vals_type), POINTER :: proj_mo_section, subsection
3230 :
3231 3072 : ALLOCATE (dft_control%rtp_control)
3232 : CALL section_vals_val_get(rtp_section, "MAX_ITER", &
3233 256 : i_val=dft_control%rtp_control%max_iter)
3234 : CALL section_vals_val_get(rtp_section, "MAT_EXP", &
3235 256 : i_val=dft_control%rtp_control%mat_exp)
3236 : CALL section_vals_val_get(rtp_section, "ASPC_ORDER", &
3237 256 : i_val=dft_control%rtp_control%aspc_order)
3238 : CALL section_vals_val_get(rtp_section, "EXP_ACCURACY", &
3239 256 : r_val=dft_control%rtp_control%eps_exp)
3240 : CALL section_vals_val_get(rtp_section, "RTBSE%_SECTION_PARAMETERS_", &
3241 256 : i_val=dft_control%rtp_control%rtp_method)
3242 : CALL section_vals_val_get(rtp_section, "RTBSE%RTBSE_HAMILTONIAN", &
3243 256 : i_val=dft_control%rtp_control%rtbse_ham)
3244 : CALL section_vals_val_get(rtp_section, "PROPAGATOR", &
3245 256 : i_val=dft_control%rtp_control%propagator)
3246 : CALL section_vals_val_get(rtp_section, "EPS_ITER", &
3247 256 : r_val=dft_control%rtp_control%eps_ener)
3248 : CALL section_vals_val_get(rtp_section, "INITIAL_WFN", &
3249 256 : i_val=dft_control%rtp_control%initial_wfn)
3250 : CALL section_vals_val_get(rtp_section, "HFX_BALANCE_IN_CORE", &
3251 256 : l_val=dft_control%rtp_control%hfx_redistribute)
3252 : CALL section_vals_val_get(rtp_section, "APPLY_WFN_MIX_INIT_RESTART", &
3253 256 : l_val=dft_control%rtp_control%apply_wfn_mix_init_restart)
3254 : CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE", &
3255 256 : l_val=dft_control%rtp_control%apply_delta_pulse)
3256 : CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE_MAG", &
3257 256 : l_val=dft_control%rtp_control%apply_delta_pulse_mag)
3258 : CALL section_vals_val_get(rtp_section, "VELOCITY_GAUGE", &
3259 256 : l_val=dft_control%rtp_control%velocity_gauge)
3260 : CALL section_vals_val_get(rtp_section, "VG_COM_NL", &
3261 256 : l_val=dft_control%rtp_control%nl_gauge_transform)
3262 : CALL section_vals_val_get(rtp_section, "PERIODIC", &
3263 256 : l_val=dft_control%rtp_control%periodic)
3264 : CALL section_vals_val_get(rtp_section, "DENSITY_PROPAGATION", &
3265 256 : l_val=dft_control%rtp_control%linear_scaling)
3266 : CALL section_vals_val_get(rtp_section, "MCWEENY_MAX_ITER", &
3267 256 : i_val=dft_control%rtp_control%mcweeny_max_iter)
3268 : CALL section_vals_val_get(rtp_section, "ACCURACY_REFINEMENT", &
3269 256 : i_val=dft_control%rtp_control%acc_ref)
3270 : CALL section_vals_val_get(rtp_section, "MCWEENY_EPS", &
3271 256 : r_val=dft_control%rtp_control%mcweeny_eps)
3272 : CALL section_vals_val_get(rtp_section, "DELTA_PULSE_SCALE", &
3273 256 : r_val=dft_control%rtp_control%delta_pulse_scale)
3274 : CALL section_vals_val_get(rtp_section, "DELTA_PULSE_DIRECTION", &
3275 256 : i_vals=tmp)
3276 1024 : dft_control%rtp_control%delta_pulse_direction = tmp
3277 : CALL section_vals_val_get(rtp_section, "SC_CHECK_START", &
3278 256 : i_val=dft_control%rtp_control%sc_check_start)
3279 256 : proj_mo_section => section_vals_get_subs_vals(rtp_section, "PRINT%PROJECTION_MO")
3280 256 : CALL section_vals_get(proj_mo_section, explicit=is_present)
3281 256 : IF (is_present) THEN
3282 4 : IF (dft_control%rtp_control%linear_scaling) &
3283 : CALL cp_abort(__LOCATION__, &
3284 : "You have defined a time dependent projection of mos, but "// &
3285 : "only the density matrix is propagated (DENSITY_PROPAGATION "// &
3286 : ".TRUE.). Please either use MO-based real time DFT or do not "// &
3287 0 : "define any PRINT%PROJECTION_MO section")
3288 4 : dft_control%rtp_control%is_proj_mo = .TRUE.
3289 : ELSE
3290 252 : dft_control%rtp_control%is_proj_mo = .FALSE.
3291 : END IF
3292 : ! Moment trace
3293 : local_moment_possible = (dft_control%rtp_control%rtp_method == rtp_method_bse) .OR. &
3294 256 : ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
3295 : ! TODO : Implement for other moment operators
3296 256 : subsection => section_vals_get_subs_vals(rtp_section, "PRINT%MOMENTS")
3297 256 : CALL section_vals_get(subsection, explicit=is_present)
3298 : ! Trigger the flag
3299 : dft_control%rtp_control%save_local_moments = &
3300 256 : is_present .OR. dft_control%rtp_control%save_local_moments
3301 256 : IF (is_present .AND. (.NOT. local_moment_possible)) THEN
3302 : CALL cp_abort(__LOCATION__, "Moments trace printing only "// &
3303 : "implemented in non-periodic systems in linear scaling. "// &
3304 0 : "Please use DFT%PRINT%MOMENTS for other printing.")
3305 : END IF
3306 : CALL section_vals_val_get(rtp_section, "PRINT%MOMENTS%REFERENCE", &
3307 256 : i_val=dft_control%rtp_control%moment_trace_ref_type)
3308 : CALL section_vals_val_get(rtp_section, "PRINT%MOMENTS%REFERENCE_POINT", &
3309 256 : r_vals=dft_control%rtp_control%moment_trace_user_ref_point)
3310 : ! Moment Fourier transform
3311 256 : subsection => section_vals_get_subs_vals(rtp_section, "PRINT%MOMENTS_FT")
3312 256 : CALL section_vals_get(subsection, explicit=is_present)
3313 : ! Trigger the flag
3314 : dft_control%rtp_control%save_local_moments = &
3315 256 : is_present .OR. dft_control%rtp_control%save_local_moments
3316 256 : IF (is_present .AND. (.NOT. local_moment_possible)) THEN
3317 : ! Not implemented
3318 : CALL cp_abort(__LOCATION__, "Moments Fourier transform printing "// &
3319 0 : "implemented only for non-periodic systems in linear scaling.")
3320 : END IF
3321 : ! General FT settings
3322 : CALL section_vals_val_get(rtp_section, "FT%DAMPING", &
3323 256 : r_val=dft_control%rtp_control%ft_damping)
3324 : CALL section_vals_val_get(rtp_section, "FT%START_TIME", &
3325 256 : r_val=dft_control%rtp_control%ft_t0)
3326 : ! Padé settings
3327 256 : subsection => section_vals_get_subs_vals(rtp_section, "FT%PADE")
3328 : CALL section_vals_val_get(subsection, "_SECTION_PARAMETERS_", &
3329 256 : l_val=dft_control%rtp_control%pade_requested)
3330 : CALL section_vals_val_get(subsection, "E_MIN", &
3331 256 : r_val=dft_control%rtp_control%pade_e_min)
3332 : CALL section_vals_val_get(subsection, "E_STEP", &
3333 256 : r_val=dft_control%rtp_control%pade_e_step)
3334 : CALL section_vals_val_get(subsection, "E_MAX", &
3335 256 : r_val=dft_control%rtp_control%pade_e_max)
3336 : CALL section_vals_val_get(subsection, "FIT_E_MIN", &
3337 256 : r_val=dft_control%rtp_control%pade_fit_e_min)
3338 : CALL section_vals_val_get(subsection, "FIT_E_MAX", &
3339 256 : r_val=dft_control%rtp_control%pade_fit_e_max)
3340 : ! If default settings used for fit_e_min/max, rewrite with appropriate values
3341 256 : IF (dft_control%rtp_control%pade_fit_e_min < 0) THEN
3342 256 : dft_control%rtp_control%pade_fit_e_min = dft_control%rtp_control%pade_e_min
3343 : END IF
3344 256 : IF (dft_control%rtp_control%pade_fit_e_max < 0) THEN
3345 256 : dft_control%rtp_control%pade_fit_e_max = dft_control%rtp_control%pade_e_max
3346 : END IF
3347 : ! Polarizability settings
3348 256 : subsection => section_vals_get_subs_vals(rtp_section, "PRINT%POLARIZABILITY")
3349 256 : CALL section_vals_get(subsection, explicit=is_present)
3350 : ! Trigger the flag
3351 : dft_control%rtp_control%save_local_moments = &
3352 256 : is_present .OR. dft_control%rtp_control%save_local_moments
3353 256 : IF (is_present .AND. (.NOT. local_moment_possible)) THEN
3354 : ! Not implemented
3355 : CALL cp_abort(__LOCATION__, "Polarizability printing "// &
3356 0 : "implemented only for non-periodic systems.")
3357 : END IF
3358 256 : CALL section_vals_val_get(subsection, "ELEMENT", explicit=is_present, n_rep_val=n_elems)
3359 256 : NULLIFY (dft_control%rtp_control%print_pol_elements)
3360 256 : IF (is_present) THEN
3361 : ! Explicit list of elements
3362 : ! Allocate the array
3363 0 : ALLOCATE (dft_control%rtp_control%print_pol_elements(n_elems, 2))
3364 0 : DO i = 1, n_elems
3365 0 : CALL section_vals_val_get(subsection, "ELEMENT", i_vals=tmp, i_rep_val=i)
3366 0 : dft_control%rtp_control%print_pol_elements(i, :) = tmp(:)
3367 : END DO
3368 : ! Do basic sanity checks for pol_element
3369 0 : DO i = 1, n_elems
3370 0 : DO j = 1, 2
3371 0 : IF (dft_control%rtp_control%print_pol_elements(i, j) > 3 .OR. &
3372 : dft_control%rtp_control%print_pol_elements(i, j) < 1) &
3373 0 : CPABORT("Polarisation tensor element not 1,2 or 3 in at least one index")
3374 : END DO
3375 : END DO
3376 : END IF
3377 :
3378 : ! Finally, allow printing of FT observables also in the case when they are not explicitly
3379 : ! required, but they are available, i.e. non-periodic linear scaling calculation
3380 : dft_control%rtp_control%save_local_moments = &
3381 : dft_control%rtp_control%save_local_moments .OR. &
3382 256 : ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
3383 :
3384 256 : END SUBROUTINE read_rtp_section
3385 : ! **************************************************************************************************
3386 : !> \brief Tries to guess the elements of polarization to print
3387 : !> \param dftc DFT parameters
3388 : !> \param elems 2D array, where the guessed element indeces are stored
3389 : !> \date 11.2025
3390 : !> \author Stepan Marek
3391 : ! **************************************************************************************************
3392 32 : SUBROUTINE guess_pol_elements(dftc, elems)
3393 : TYPE(dft_control_type) :: dftc
3394 : INTEGER, DIMENSION(:, :), POINTER :: elems
3395 :
3396 : INTEGER :: i, i_nonzero, n_nonzero
3397 : LOGICAL :: pol_vector_known
3398 : REAL(kind=dp), DIMENSION(3) :: pol_vector
3399 :
3400 32 : pol_vector_known = .FALSE.
3401 :
3402 : ! TODO : More relevant elements for magnetic pulse?
3403 32 : IF (dftc%rtp_control%apply_delta_pulse .OR. dftc%rtp_control%apply_delta_pulse_mag) THEN
3404 104 : pol_vector(:) = REAL(dftc%rtp_control%delta_pulse_direction(:), kind=dp)
3405 : ELSE
3406 : ! Maybe RT field is applied?
3407 24 : pol_vector(:) = dftc%efield_fields(1)%efield%polarisation(:)
3408 : END IF
3409 128 : IF (DOT_PRODUCT(pol_vector, pol_vector) > 0.0_dp) pol_vector_known = .TRUE.
3410 :
3411 : IF (.NOT. pol_vector_known) THEN
3412 0 : CPABORT("Cannot guess polarization elements - please specify!")
3413 : ELSE
3414 : ! Check whether just one element is non-zero
3415 : n_nonzero = 0
3416 128 : DO i = 1, 3
3417 128 : IF (pol_vector(i) /= 0.0_dp) THEN
3418 32 : n_nonzero = n_nonzero + 1
3419 32 : i_nonzero = i
3420 : END IF
3421 : END DO
3422 32 : IF (n_nonzero > 1) THEN
3423 : CALL cp_abort(__LOCATION__, &
3424 : "More than one non-zero field elements - "// &
3425 0 : "cannot guess polarizability elements - please specify!")
3426 32 : ELSE IF (n_nonzero == 0) THEN
3427 : CALL cp_abort(__LOCATION__, &
3428 : "No non-zero field elements - "// &
3429 0 : "cannot guess polarizability elements - please specify!")
3430 : ELSE
3431 : ! Clear guess can be made
3432 : NULLIFY (elems)
3433 32 : ALLOCATE (elems(3, 2))
3434 128 : DO i = 1, 3
3435 96 : elems(i, 1) = i
3436 128 : elems(i, 2) = i_nonzero
3437 : END DO
3438 : END IF
3439 : END IF
3440 32 : END SUBROUTINE guess_pol_elements
3441 :
3442 : ! **************************************************************************************************
3443 : !> \brief Parses the BLOCK_LIST keywords from the ADMM section
3444 : !> \param admm_control ...
3445 : !> \param dft_section ...
3446 : ! **************************************************************************************************
3447 520 : SUBROUTINE read_admm_block_list(admm_control, dft_section)
3448 : TYPE(admm_control_type), POINTER :: admm_control
3449 : TYPE(section_vals_type), POINTER :: dft_section
3450 :
3451 : INTEGER :: irep, list_size, n_rep
3452 520 : INTEGER, DIMENSION(:), POINTER :: tmplist
3453 :
3454 520 : NULLIFY (tmplist)
3455 :
3456 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
3457 520 : n_rep_val=n_rep)
3458 :
3459 1094 : ALLOCATE (admm_control%blocks(n_rep))
3460 :
3461 556 : DO irep = 1, n_rep
3462 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
3463 36 : i_rep_val=irep, i_vals=tmplist)
3464 36 : list_size = SIZE(tmplist)
3465 108 : ALLOCATE (admm_control%blocks(irep)%list(list_size))
3466 728 : admm_control%blocks(irep)%list(:) = tmplist(:)
3467 : END DO
3468 :
3469 520 : END SUBROUTINE read_admm_block_list
3470 :
3471 : ! **************************************************************************************************
3472 : !> \brief ...
3473 : !> \param dft_control ...
3474 : !> \param hairy_probes_section ...
3475 : !> \param
3476 : !> \param
3477 : ! **************************************************************************************************
3478 4 : SUBROUTINE read_hairy_probes_sections(dft_control, hairy_probes_section)
3479 : TYPE(dft_control_type), POINTER :: dft_control
3480 : TYPE(section_vals_type), POINTER :: hairy_probes_section
3481 :
3482 : INTEGER :: i, j, jj, kk, n_rep
3483 4 : INTEGER, DIMENSION(:), POINTER :: tmplist
3484 :
3485 12 : DO i = 1, SIZE(dft_control%probe)
3486 8 : NULLIFY (dft_control%probe(i)%atom_ids)
3487 :
3488 8 : CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, n_rep_val=n_rep)
3489 8 : jj = 0
3490 16 : DO kk = 1, n_rep
3491 8 : CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, i_rep_val=kk, i_vals=tmplist)
3492 16 : jj = jj + SIZE(tmplist)
3493 : END DO
3494 :
3495 8 : dft_control%probe(i)%natoms = jj
3496 8 : IF (dft_control%probe(i)%natoms < 1) &
3497 0 : CPABORT("Need at least 1 atom to use hair probes formalism")
3498 24 : ALLOCATE (dft_control%probe(i)%atom_ids(dft_control%probe(i)%natoms))
3499 :
3500 8 : jj = 0
3501 16 : DO kk = 1, n_rep
3502 8 : CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, i_rep_val=kk, i_vals=tmplist)
3503 24 : DO j = 1, SIZE(tmplist)
3504 8 : jj = jj + 1
3505 16 : dft_control%probe(i)%atom_ids(jj) = tmplist(j)
3506 : END DO
3507 : END DO
3508 :
3509 8 : CALL section_vals_val_get(hairy_probes_section, "MU", i_rep_section=i, r_val=dft_control%probe(i)%mu)
3510 :
3511 8 : CALL section_vals_val_get(hairy_probes_section, "T", i_rep_section=i, r_val=dft_control%probe(i)%T)
3512 :
3513 8 : CALL section_vals_val_get(hairy_probes_section, "ALPHA", i_rep_section=i, r_val=dft_control%probe(i)%alpha)
3514 :
3515 20 : CALL section_vals_val_get(hairy_probes_section, "eps_hp", i_rep_section=i, r_val=dft_control%probe(i)%eps_hp)
3516 : END DO
3517 :
3518 4 : END SUBROUTINE read_hairy_probes_sections
3519 : ! **************************************************************************************************
3520 :
3521 : END MODULE cp_control_utils
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