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cp_control_utils.F
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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! **************************************************************************************************
11MODULE cp_control_utils
12 USE bibliography, ONLY: &
13 andreussi2012, andreussi2019, chai2025a, dewar1977, dewar1985, elstner1998, fattebert2002, &
14 grimme2017, hu2007, katbashev2025, krack2000, lippert1997, lippert1999, porezag1995, &
15 pracht2019, repasky2002, rocha2006, schenter2008, seifert1996, souza2002, stengel2009, &
16 stewart1989, stewart2007, thiel1992, umari2002, vanvoorhis2015, vandevondele2005a, &
17 vandevondele2005b, yin2017, zhechkov2005, cite_reference
18 USE cell_types, ONLY: cell_transform_input_cartesian,&
19 cell_type
20 USE cp_control_types, ONLY: &
21 admm_control_create, admm_control_type, ddapc_control_create, ddapc_restraint_type, &
22 dft_control_create, dft_control_type, efield_type, expot_control_create, &
23 fde_control_create, maxwell_control_create, qs_control_type, rixs_control_type, &
24 tddfpt2_control_type, xtb_control_type, xtb_reference_cli_type
25 USE cp_files, ONLY: close_file,&
26 open_file
27 USE cp_log_handling, ONLY: cp_get_default_logger,&
28 cp_logger_type
29 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
30 cp_print_key_unit_nr
31 USE cp_parser_methods, ONLY: parser_read_line
32 USE cp_parser_types, ONLY: cp_parser_type,&
33 parser_create,&
34 parser_release,&
35 parser_reset
36 USE cp_spline_utils, ONLY: pw_interp
37 USE cp_units, ONLY: cp_unit_from_cp2k,&
38 cp_unit_to_cp2k
39 USE eeq_input, ONLY: read_eeq_param
40 USE force_fields_input, ONLY: read_gp_section
41 USE input_constants, ONLY: &
42 admm1_type, admm2_type, admmp_type, admmq_type, admms_type, constant_env, custom_env, &
43 do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
44 do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
45 do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
46 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
47 do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
48 do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
49 do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
50 do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
51 do_admm_purify_none, do_admm_purify_none_dm, do_ddapc_constraint, do_ddapc_restraint, &
52 do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
53 do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
54 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
55 do_method_rm1, do_method_xtb, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, &
56 do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, &
57 do_se_is_slater, do_se_lr_ewald, do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, &
58 gapw_1c_large, gapw_1c_medium, gapw_1c_orb, gapw_1c_small, gapw_1c_very_large, &
59 gaussian_env, gfn1xtb, gfn_tblite, kg_tnadd_embed, kg_tnadd_embed_ri, no_admm_type, &
60 numerical, ramp_env, real_time_propagation, rtp_method_bse, rtp_method_bse_linearized, &
61 sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
62 sccs_derivative_fft, sccs_fattebert_gygi, sccs_saa_andreussi, sic_ad, sic_eo, &
63 sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, slater, &
64 tblite_cli_born_kernel_auto, tblite_cli_solution_state_gsolv, tblite_cli_solvation_alpb, &
65 tblite_cli_solvation_cpcm, tblite_cli_solvation_gb, tblite_cli_solvation_gbe, &
66 tblite_cli_solvation_gbsa, tblite_guess_ceh, tblite_mixer_memory_inherit, &
67 tblite_scc_mixer_auto, tblite_scc_mixer_cp2k, tblite_scc_mixer_none, &
68 tblite_scc_mixer_tblite, tblite_solver_gvd, tblite_solver_gvr, tddfpt_dipole_length, &
69 tddfpt_kernel_stda, use_mom_ref_user, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
70 USE input_cp2k_check, ONLY: xc_functionals_expand
71 USE input_cp2k_dft, ONLY: create_dft_section
72 USE input_enumeration_types, ONLY: enum_i2c,&
73 enumeration_type
74 USE input_keyword_types, ONLY: keyword_get,&
75 keyword_type
76 USE input_section_types, ONLY: &
77 section_get_ival, section_get_keyword, section_release, section_type, section_vals_get, &
78 section_vals_get_subs_vals, section_vals_type, section_vals_val_get, section_vals_val_set
79 USE kinds, ONLY: default_path_length,&
80 default_string_length,&
81 dp
82 USE mathconstants, ONLY: fourpi
83 USE pair_potential_types, ONLY: pair_potential_reallocate
84 USE periodic_table, ONLY: get_ptable_info
85 USE qs_cdft_utils, ONLY: read_cdft_control_section
86 USE smeagol_control_types, ONLY: read_smeagol_control
87 USE string_utilities, ONLY: uppercase
88 USE util, ONLY: sort
89 USE xas_tdp_types, ONLY: read_xas_tdp_control
90 USE xc, ONLY: xc_uses_kinetic_energy_density,&
91 xc_uses_norm_drho
92 USE xc_input_constants, ONLY: xc_deriv_collocate
93 USE xc_write_output, ONLY: xc_write
94#include "./base/base_uses.f90"
95
96 IMPLICIT NONE
97
98 PRIVATE
99
100 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_utils'
101
102 PUBLIC :: read_dft_control, &
103 read_rixs_control, &
104 read_mgrid_section, &
105 read_qs_section, &
106 read_tddfpt2_control, &
107 write_dft_control, &
108 write_qs_control, &
109 write_admm_control, &
110 read_ddapc_section
111CONTAINS
112
113! **************************************************************************************************
114!> \brief ...
115!> \param dft_control ...
116!> \param dft_section ...
117!> \param cell ...
118! **************************************************************************************************
119 SUBROUTINE read_dft_control(dft_control, dft_section, cell)
120 TYPE(dft_control_type), POINTER :: dft_control
121 TYPE(section_vals_type), POINTER :: dft_section
122 TYPE(cell_type), OPTIONAL, POINTER :: cell
123
124 CHARACTER(len=default_path_length) :: basis_set_file_name, gauxc_model_name, &
125 intensities_file_name, &
126 potential_file_name
127 CHARACTER(LEN=default_string_length), &
128 DIMENSION(:), POINTER :: tmpstringlist
129 INTEGER :: admmtype, irep, isize, kg_tnadd_method, &
130 method_id, nrep, xc_deriv_method_id
131 LOGICAL :: at_end, do_hfx, do_ot, do_rpa_admm, do_rtp, exopt1, exopt2, exopt3, explicit, &
132 is_present, l_param, local_moment_possible, native_skala_grid, not_se, was_present
133 REAL(kind=dp) :: density_cut, gradient_cut, tau_cut
134 REAL(kind=dp), DIMENSION(:), POINTER :: pol
135 TYPE(cp_logger_type), POINTER :: logger
136 TYPE(cp_parser_type) :: parser
137 TYPE(section_vals_type), POINTER :: hairy_probes_section, hfx_section, kg_xc_fun_section, &
138 kg_xc_section, maxwell_section, sccs_section, scf_section, tmp_section, xc_fun_section, &
139 xc_gauxc_subsection, xc_section
140
141 was_present = .false.
142
143 logger => cp_get_default_logger()
144
145 NULLIFY (kg_xc_fun_section, kg_xc_section, tmp_section, xc_fun_section, xc_section, xc_gauxc_subsection)
146 ALLOCATE (dft_control)
147 CALL dft_control_create(dft_control)
148 ! determine wheather this is a semiempirical or DFTB run
149 ! --> (no XC section needs to be provided)
150 not_se = .true.
151 CALL section_vals_val_get(dft_section, "QS%METHOD", i_val=method_id)
152 SELECT CASE (method_id)
153 CASE (do_method_dftb, do_method_xtb, do_method_mndo, do_method_am1, do_method_pm3, do_method_pnnl, &
154 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_mndod)
155 not_se = .false.
156 END SELECT
157 ! Check for XC section and XC_FUNCTIONAL section
158 xc_section => section_vals_get_subs_vals(dft_section, "XC")
159 CALL section_vals_get(xc_section, explicit=is_present)
160 IF (.NOT. is_present .AND. not_se) THEN
161 cpabort("XC section missing.")
162 END IF
163 IF (is_present) THEN
164 CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
165 CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
166 CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
167 ! Perform numerical stability checks and possibly correct the issues
168 IF (density_cut <= epsilon(0.0_dp)*100.0_dp) THEN
169 CALL cp_warn(__location__, &
170 "DENSITY_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
171 "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
172 END IF
173 density_cut = max(epsilon(0.0_dp)*100.0_dp, density_cut)
174 IF (gradient_cut <= epsilon(0.0_dp)*100.0_dp) THEN
175 CALL cp_warn(__location__, &
176 "GRADIENT_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
177 "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
178 END IF
179 gradient_cut = max(epsilon(0.0_dp)*100.0_dp, gradient_cut)
180 IF (tau_cut <= epsilon(0.0_dp)*100.0_dp) THEN
181 CALL cp_warn(__location__, &
182 "TAU_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
183 "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
184 END IF
185 tau_cut = max(epsilon(0.0_dp)*100.0_dp, tau_cut)
186 CALL section_vals_val_set(xc_section, "density_cutoff", r_val=density_cut)
187 CALL section_vals_val_set(xc_section, "gradient_cutoff", r_val=gradient_cut)
188 CALL section_vals_val_set(xc_section, "tau_cutoff", r_val=tau_cut)
189 END IF
190 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
191 CALL section_vals_get(xc_fun_section, explicit=is_present)
192 IF (.NOT. is_present .AND. not_se) THEN
193 cpabort("XC_FUNCTIONAL section missing.")
194 END IF
195
196 dft_control%use_gauxc = .false.
197 IF (is_present) THEN
198 xc_gauxc_subsection => section_vals_get_subs_vals(xc_fun_section, "GAUXC")
199 CALL section_vals_get(xc_gauxc_subsection, explicit=dft_control%use_gauxc)
200 END IF
201
202 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
203 CALL section_vals_val_get(dft_section, "UKS", l_val=dft_control%uks)
204 CALL section_vals_val_get(dft_section, "ROKS", l_val=dft_control%roks)
205 IF (dft_control%uks .OR. dft_control%roks) THEN
206 dft_control%nspins = 2
207 ELSE
208 dft_control%nspins = 1
209 END IF
210
211 dft_control%lsd = (dft_control%nspins > 1)
212 dft_control%use_kinetic_energy_density = xc_uses_kinetic_energy_density(xc_fun_section, dft_control%lsd)
213 IF (dft_control%use_gauxc) THEN
214 native_skala_grid = .false.
215 CALL section_vals_val_get(xc_gauxc_subsection, "NATIVE_GRID", l_val=native_skala_grid)
216 CALL section_vals_val_get(xc_gauxc_subsection, "MODEL", c_val=gauxc_model_name)
217 gauxc_model_name = adjustl(gauxc_model_name)
218 CALL uppercase(gauxc_model_name)
219 IF (native_skala_grid .OR. &
220 (trim(gauxc_model_name) /= "" .AND. trim(gauxc_model_name) /= "NONE")) THEN
221 dft_control%use_kinetic_energy_density = .true.
222 END IF
223 END IF
224 tmp_section => section_vals_get_subs_vals(dft_section, "KG_METHOD")
225 CALL section_vals_get(tmp_section, explicit=explicit)
226 IF (explicit) THEN
227 CALL section_vals_val_get(tmp_section, "TNADD_METHOD", i_val=kg_tnadd_method)
228 IF (kg_tnadd_method == kg_tnadd_embed .OR. kg_tnadd_method == kg_tnadd_embed_ri) THEN
229 kg_xc_section => section_vals_get_subs_vals(tmp_section, "XC")
230 kg_xc_fun_section => section_vals_get_subs_vals(kg_xc_section, "XC_FUNCTIONAL")
231 CALL section_vals_get(kg_xc_fun_section, explicit=is_present)
232 IF (is_present) THEN
233 dft_control%use_kinetic_energy_density = dft_control%use_kinetic_energy_density .OR. &
234 xc_uses_kinetic_energy_density(kg_xc_fun_section, &
235 dft_control%lsd)
236 END IF
237 END IF
238 END IF
239
240 tmp_section => section_vals_get_subs_vals(dft_section, "FDE")
241 CALL section_vals_get(tmp_section, explicit=explicit)
242 IF (explicit) THEN
243 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", l_val=dft_control%do_fde)
244 END IF
245 IF (dft_control%do_fde) THEN
246 CALL fde_control_create(dft_control%fde_control)
247 associate(fde => dft_control%fde_control)
248 CALL section_vals_val_get(tmp_section, "FREEZE_AND_THAW", l_val=fde%freeze_and_thaw)
249 CALL section_vals_val_get(tmp_section, "MAX_FT_ITER", i_val=fde%max_ft_iter)
250 CALL section_vals_val_get(tmp_section, "EPS_FT_DENSITY", r_val=fde%eps_ft_density)
251 CALL section_vals_val_get(tmp_section, "EPS_FT_ENERGY", r_val=fde%eps_ft_energy)
252 CALL section_vals_val_get(tmp_section, "DENSITY_MIXING", r_val=fde%density_mixing)
253 CALL section_vals_val_get(tmp_section, "COMMAND", c_val=fde%command)
254 CALL section_vals_val_get(tmp_section, "PROJECT", c_val=fde%project)
255 CALL section_vals_val_get(tmp_section, "WORKDIR", c_val=fde%workdir)
256 CALL section_vals_val_get(tmp_section, "MOLCAS_INPUT_TEMPLATE", c_val=fde%molcas_input_template)
257 CALL section_vals_val_get(tmp_section, "POT_FILE", c_val=fde%pot_file)
258 CALL section_vals_val_get(tmp_section, "GRID_FILE", c_val=fde%grid_file)
259 CALL section_vals_val_get(tmp_section, "RHO_FILE", c_val=fde%rho_file)
260 CALL section_vals_val_get(tmp_section, "RESULT_FILE", c_val=fde%result_file)
261 END associate
262 END IF
263
264 xc_deriv_method_id = section_get_ival(xc_section, "XC_GRID%XC_DERIV")
265 dft_control%drho_by_collocation = (xc_uses_norm_drho(xc_fun_section, dft_control%lsd) &
266 .AND. (xc_deriv_method_id == xc_deriv_collocate))
267 IF (dft_control%drho_by_collocation) THEN
268 cpabort("derivatives by collocation not implemented")
269 END IF
270
271 ! Automatic auxiliary basis set generation
272 CALL section_vals_val_get(dft_section, "AUTO_BASIS", n_rep_val=nrep)
273 DO irep = 1, nrep
274 CALL section_vals_val_get(dft_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
275 IF (SIZE(tmpstringlist) == 2) THEN
276 CALL uppercase(tmpstringlist(2))
277 SELECT CASE (tmpstringlist(2))
278 CASE ("X")
279 SELECT CASE (tmpstringlist(1))
280 CASE ("X")
281 ! Do nothing
282 CASE DEFAULT
283 CALL cp_abort(__location__, &
284 "AUTO_BASIS: the size <X> is invalid for the "// &
285 "type <"//trim(adjustl(tmpstringlist(1)))//">; "// &
286 "use one of SMALL, MEDIUM, LARGE, HUGE for "// &
287 "the size. The syntax AUTO_BASIS X X is a "// &
288 "reserved case for using NO automatically "// &
289 "generated basis sets.")
290 END SELECT
291 CASE ("SMALL")
292 isize = 0
293 CASE ("MEDIUM")
294 isize = 1
295 CASE ("LARGE")
296 isize = 2
297 CASE ("HUGE")
298 isize = 3
299 CASE DEFAULT
300 cpwarn("Unknown basis size in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
301 END SELECT
302 !
303 SELECT CASE (tmpstringlist(1))
304 CASE ("X")
305 CASE ("RI_AUX")
306 dft_control%auto_basis_ri_aux = isize
307 CASE ("AUX_FIT")
308 dft_control%auto_basis_aux_fit = isize
309 CASE ("LRI_AUX")
310 dft_control%auto_basis_lri_aux = isize
311 CASE ("P_LRI_AUX")
312 dft_control%auto_basis_p_lri_aux = isize
313 CASE ("RI_HXC")
314 dft_control%auto_basis_ri_hxc = isize
315 CASE ("RI_XAS")
316 dft_control%auto_basis_ri_xas = isize
317 CASE ("RI_HFX")
318 dft_control%auto_basis_ri_hfx = isize
319 CASE DEFAULT
320 cpwarn("Unknown basis type in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
321 END SELECT
322 ELSE
323 CALL cp_abort(__location__, &
324 "AUTO_BASIS keyword in &DFT section has a wrong number of arguments.")
325 END IF
326 END DO
327
328 !! check if we do wavefunction fitting
329 tmp_section => section_vals_get_subs_vals(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD")
330 CALL section_vals_get(tmp_section, explicit=is_present)
331 !
332 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
333 CALL section_vals_get(hfx_section, explicit=do_hfx)
334 CALL section_vals_val_get(xc_section, "WF_CORRELATION%RI_RPA%ADMM", l_val=do_rpa_admm)
335 is_present = is_present .AND. (do_hfx .OR. do_rpa_admm)
336 !
337 dft_control%do_admm = is_present
338 dft_control%do_admm_mo = .false.
339 dft_control%do_admm_dm = .false.
340 IF (is_present) THEN
341 do_ot = .false.
342 CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=do_ot)
343 CALL admm_control_create(dft_control%admm_control)
344
345 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_TYPE", i_val=admmtype)
346 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", explicit=exopt1)
347 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", explicit=exopt2)
348 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", explicit=exopt3)
349 dft_control%admm_control%admm_type = admmtype
350 SELECT CASE (admmtype)
351 CASE (no_admm_type)
352 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
353 dft_control%admm_control%purification_method = method_id
354 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", i_val=method_id)
355 dft_control%admm_control%method = method_id
356 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", i_val=method_id)
357 dft_control%admm_control%scaling_model = method_id
358 CASE (admm1_type)
359 ! METHOD BASIS_PROJECTION
360 ! ADMM_PURIFICATION_METHOD choose
361 ! EXCH_SCALING_MODEL NONE
362 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
363 dft_control%admm_control%purification_method = method_id
364 dft_control%admm_control%method = do_admm_basis_projection
365 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
366 CASE (admm2_type)
367 ! METHOD BASIS_PROJECTION
368 ! ADMM_PURIFICATION_METHOD NONE
369 ! EXCH_SCALING_MODEL NONE
370 dft_control%admm_control%purification_method = do_admm_purify_none
371 dft_control%admm_control%method = do_admm_basis_projection
372 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
373 CASE (admms_type)
374 ! ADMM_PURIFICATION_METHOD NONE
375 ! METHOD CHARGE_CONSTRAINED_PROJECTION
376 ! EXCH_SCALING_MODEL MERLOT
377 dft_control%admm_control%purification_method = do_admm_purify_none
378 dft_control%admm_control%method = do_admm_charge_constrained_projection
379 dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
380 CASE (admmp_type)
381 ! ADMM_PURIFICATION_METHOD NONE
382 ! METHOD BASIS_PROJECTION
383 ! EXCH_SCALING_MODEL MERLOT
384 dft_control%admm_control%purification_method = do_admm_purify_none
385 dft_control%admm_control%method = do_admm_basis_projection
386 dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
387 CASE (admmq_type)
388 ! ADMM_PURIFICATION_METHOD NONE
389 ! METHOD CHARGE_CONSTRAINED_PROJECTION
390 ! EXCH_SCALING_MODEL NONE
391 dft_control%admm_control%purification_method = do_admm_purify_none
392 dft_control%admm_control%method = do_admm_charge_constrained_projection
393 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
394 CASE DEFAULT
395 CALL cp_abort(__location__, &
396 "ADMM_TYPE keyword in &AUXILIARY_DENSITY_MATRIX_METHOD section has a wrong value.")
397 END SELECT
398
399 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EPS_FILTER", &
400 r_val=dft_control%admm_control%eps_filter)
401
402 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_CORRECTION_FUNC", i_val=method_id)
403 dft_control%admm_control%aux_exch_func = method_id
404
405 ! parameters for X functional
406 dft_control%admm_control%aux_exch_func_param = .false.
407 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A1", explicit=explicit, &
408 r_val=dft_control%admm_control%aux_x_param(1))
409 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
410 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A2", explicit=explicit, &
411 r_val=dft_control%admm_control%aux_x_param(2))
412 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
413 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_GAMMA", explicit=explicit, &
414 r_val=dft_control%admm_control%aux_x_param(3))
415 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
416
417 CALL read_admm_block_list(dft_control%admm_control, dft_section)
418
419 ! check for double assignments
420 SELECT CASE (admmtype)
421 CASE (admm2_type)
422 IF (exopt2) CALL cp_warn(__location__, &
423 "Value of ADMM_PURIFICATION_METHOD keyword will be overwritten with ADMM_TYPE selections.")
424 IF (exopt3) CALL cp_warn(__location__, &
425 "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
426 CASE (admm1_type, admms_type, admmp_type, admmq_type)
427 IF (exopt1) CALL cp_warn(__location__, &
428 "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
429 IF (exopt2) CALL cp_warn(__location__, &
430 "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
431 IF (exopt3) CALL cp_warn(__location__, &
432 "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
433 END SELECT
434
435 ! In the case of charge-constrained projection (e.g. according to Merlot),
436 ! there is no purification needed and hence, do_admm_purify_none has to be set.
437
438 IF ((dft_control%admm_control%method == do_admm_blocking_purify_full .OR. &
439 dft_control%admm_control%method == do_admm_blocked_projection) &
440 .AND. dft_control%admm_control%scaling_model == do_admm_exch_scaling_merlot) THEN
441 cpabort("ADMM: Blocking and Merlot scaling are mutually exclusive.")
442 END IF
443
444 IF (dft_control%admm_control%method == do_admm_charge_constrained_projection .AND. &
445 dft_control%admm_control%purification_method /= do_admm_purify_none) THEN
446 CALL cp_abort(__location__, &
447 "ADMM: In the case of METHOD=CHARGE_CONSTRAINED_PROJECTION, "// &
448 "ADMM_PURIFICATION_METHOD=NONE has to be set.")
449 END IF
450
451 IF (dft_control%admm_control%purification_method == do_admm_purify_mo_diag .OR. &
452 dft_control%admm_control%purification_method == do_admm_purify_mo_no_diag) THEN
453 IF (dft_control%admm_control%method /= do_admm_basis_projection) THEN
454 cpabort("ADMM: Chosen purification requires BASIS_PROJECTION")
455 END IF
456
457 IF (.NOT. do_ot) cpabort("ADMM: MO-based purification requires OT.")
458 END IF
459
460 IF (dft_control%admm_control%purification_method == do_admm_purify_none_dm .OR. &
461 dft_control%admm_control%purification_method == do_admm_purify_mcweeny) THEN
462 dft_control%do_admm_dm = .true.
463 ELSE
464 dft_control%do_admm_mo = .true.
465 END IF
466 END IF
467
468 ! Set restricted to true, if both OT and ROKS are requested
469 !MK in principle dft_control%restricted could be dropped completely like the
470 !MK input key by using only dft_control%roks now
471 CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=l_param)
472 dft_control%restricted = (dft_control%roks .AND. l_param)
473
474 CALL section_vals_val_get(dft_section, "CHARGE", i_val=dft_control%charge)
475 CALL section_vals_val_get(dft_section, "MULTIPLICITY", i_val=dft_control%multiplicity)
476 CALL section_vals_val_get(dft_section, "RELAX_MULTIPLICITY", r_val=dft_control%relax_multiplicity)
477 IF (dft_control%relax_multiplicity > 0.0_dp) THEN
478 IF (.NOT. dft_control%uks) THEN
479 CALL cp_abort(__location__, "The option RELAX_MULTIPLICITY is only valid for "// &
480 "unrestricted Kohn-Sham (UKS) calculations")
481 END IF
482 END IF
483
484 !Read the HAIR PROBES input section if present
485 hairy_probes_section => section_vals_get_subs_vals(dft_section, "HAIRY_PROBES")
486 CALL section_vals_get(hairy_probes_section, n_repetition=nrep, explicit=is_present)
487
488 IF (is_present) THEN
489 dft_control%hairy_probes = .true.
490 ALLOCATE (dft_control%probe(nrep))
491 CALL read_hairy_probes_sections(dft_control, hairy_probes_section)
492 END IF
493
494 ! check for the presence of the low spin roks section
495 tmp_section => section_vals_get_subs_vals(dft_section, "LOW_SPIN_ROKS")
496 CALL section_vals_get(tmp_section, explicit=dft_control%low_spin_roks)
497
498 dft_control%sic_method_id = sic_none
499 dft_control%sic_scaling_a = 1.0_dp
500 dft_control%sic_scaling_b = 1.0_dp
501
502 ! DFT+U
503 dft_control%dft_plus_u = .false.
504 CALL section_vals_val_get(dft_section, "PLUS_U_METHOD", i_val=method_id)
505 dft_control%plus_u_method_id = method_id
506
507 ! Minimum tracking linear response U and J
508 CALL section_vals_val_get(dft_section, "EPS_U_J_LOOP", r_val=dft_control%eps_u_j_loop)
509 CALL section_vals_val_get(dft_section, "MAX_MTLR_LOOP", i_val=dft_control%max_mtlr_iter)
510 CALL section_vals_val_get(dft_section, "MTLR_REFERENCE_SCF", &
511 explicit=dft_control%mtlr_reference_scf_explicit)
512 IF (dft_control%mtlr_reference_scf_explicit) THEN
513 CALL section_vals_val_get(dft_section, "MTLR_REFERENCE_SCF", &
514 l_val=dft_control%mtlr_reference_scf)
515 END IF
516
517 ! Smearing in use
518 dft_control%smear = .false.
519
520 ! Surface dipole correction
521 dft_control%correct_surf_dip = .false.
522 CALL section_vals_val_get(dft_section, "SURFACE_DIPOLE_CORRECTION", l_val=dft_control%correct_surf_dip)
523 CALL section_vals_val_get(dft_section, "SURF_DIP_DIR", i_val=dft_control%dir_surf_dip)
524 dft_control%pos_dir_surf_dip = -1.0_dp
525 CALL section_vals_val_get(dft_section, "SURF_DIP_POS", r_val=dft_control%pos_dir_surf_dip)
526 ! another logical variable, surf_dip_correct_switch, is introduced for
527 ! implementation of "SURF_DIP_SWITCH" [SGh]
528 dft_control%switch_surf_dip = .false.
529 dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
530 CALL section_vals_val_get(dft_section, "SURF_DIP_SWITCH", l_val=dft_control%switch_surf_dip)
531 dft_control%correct_el_density_dip = .false.
532 CALL section_vals_val_get(dft_section, "CORE_CORR_DIP", l_val=dft_control%correct_el_density_dip)
533 IF (dft_control%correct_el_density_dip) THEN
534 IF (dft_control%correct_surf_dip) THEN
535 ! Do nothing, move on
536 ELSE
537 dft_control%correct_el_density_dip = .false.
538 cpwarn("CORE_CORR_DIP keyword is activated only if SURFACE_DIPOLE_CORRECTION is TRUE")
539 END IF
540 END IF
541
542 CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
543 c_val=basis_set_file_name)
544 CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
545 c_val=potential_file_name)
546
547 ! Read the input section
548 tmp_section => section_vals_get_subs_vals(dft_section, "sic")
549 CALL section_vals_val_get(tmp_section, "SIC_METHOD", &
550 i_val=dft_control%sic_method_id)
551 CALL section_vals_val_get(tmp_section, "ORBITAL_SET", &
552 i_val=dft_control%sic_list_id)
553 CALL section_vals_val_get(tmp_section, "SIC_SCALING_A", &
554 r_val=dft_control%sic_scaling_a)
555 CALL section_vals_val_get(tmp_section, "SIC_SCALING_B", &
556 r_val=dft_control%sic_scaling_b)
557
558 do_rtp = .false.
559 tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
560 CALL section_vals_get(tmp_section, explicit=is_present)
561 IF (is_present) THEN
562 CALL read_rtp_section(dft_control, tmp_section)
563 do_rtp = .true.
564 END IF
565
566 ! Read the input section
567 tmp_section => section_vals_get_subs_vals(dft_section, "XAS")
568 CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_calculation)
569 IF (dft_control%do_xas_calculation) THEN
570 ! Override with section parameter
571 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
572 l_val=dft_control%do_xas_calculation)
573 END IF
574
575 tmp_section => section_vals_get_subs_vals(dft_section, "XAS_TDP")
576 CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_tdp_calculation)
577 IF (dft_control%do_xas_tdp_calculation) THEN
578 ! Override with section parameter
579 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
580 l_val=dft_control%do_xas_tdp_calculation)
581 END IF
582
583 ! Read the finite field input section
584 dft_control%apply_efield = .false.
585 dft_control%apply_efield_field = .false. !this is for RTP
586 dft_control%apply_vector_potential = .false. !this is for RTP
587 tmp_section => section_vals_get_subs_vals(dft_section, "EFIELD")
588 CALL section_vals_get(tmp_section, n_repetition=nrep, explicit=is_present)
589 IF (is_present) THEN
590 ALLOCATE (dft_control%efield_fields(nrep))
591 CALL read_efield_sections(dft_control, tmp_section, cell)
592 IF (do_rtp) THEN
593 IF (.NOT. dft_control%rtp_control%velocity_gauge) THEN
594 dft_control%apply_efield_field = .true.
595 ELSE
596 dft_control%apply_vector_potential = .true.
597 ! Use this input value of vector potential to (re)start RTP
598 dft_control%rtp_control%vec_pot = dft_control%efield_fields(1)%efield%vec_pot_initial
599 END IF
600 ELSE
601 dft_control%apply_efield = .true.
602 cpassert(nrep == 1)
603 END IF
604 END IF
605
606 ! Now, can try to guess polarisation in rtp
607 IF (do_rtp) THEN
608 ! tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION%PRINT%POLARIZABILITY")
609 ! CALL section_vals_get(tmp_section, explicit=is_present)
610 local_moment_possible = (dft_control%rtp_control%rtp_method == rtp_method_bse .OR. &
611 dft_control%rtp_control%rtp_method == rtp_method_bse_linearized) .OR. &
612 ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
613 IF (local_moment_possible .AND. (.NOT. ASSOCIATED(dft_control%rtp_control%print_pol_elements))) THEN
614 tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
615 CALL guess_pol_elements(dft_control, &
616 dft_control%rtp_control%print_pol_elements)
617 END IF
618 END IF
619
620 ! Read the finite field input section for periodic fields
621 tmp_section => section_vals_get_subs_vals(dft_section, "PERIODIC_EFIELD")
622 CALL section_vals_get(tmp_section, explicit=dft_control%apply_period_efield)
623 IF (dft_control%apply_period_efield) THEN
624 ALLOCATE (dft_control%period_efield)
625 CALL section_vals_val_get(tmp_section, "POLARISATION", r_vals=pol)
626 dft_control%period_efield%polarisation(1:3) = pol(1:3)
627 IF (PRESENT(cell)) THEN
628 IF (ASSOCIATED(cell)) THEN
629 CALL cell_transform_input_cartesian(cell, dft_control%period_efield%polarisation(1:3))
630 END IF
631 END IF
632 CALL section_vals_val_get(tmp_section, "D_FILTER", r_vals=pol)
633 dft_control%period_efield%d_filter(1:3) = pol(1:3)
634 IF (PRESENT(cell)) THEN
635 IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, dft_control%period_efield%d_filter(1:3))
636 END IF
637 CALL section_vals_val_get(tmp_section, "INTENSITY", &
638 r_val=dft_control%period_efield%strength)
639 dft_control%period_efield%displacement_field = .false.
640 CALL section_vals_val_get(tmp_section, "DISPLACEMENT_FIELD", &
641 l_val=dft_control%period_efield%displacement_field)
642
643 CALL section_vals_val_get(tmp_section, "INTENSITY_LIST", r_vals=pol)
644
645 CALL section_vals_val_get(tmp_section, "INTENSITIES_FILE_NAME", c_val=intensities_file_name)
646
647 IF (SIZE(pol) > 1 .OR. pol(1) /= 0.0_dp) THEN
648 ! if INTENSITY_LIST is present, INTENSITY and INTENSITIES_FILE_NAME must not be present
649 IF (dft_control%period_efield%strength /= 0.0_dp .OR. intensities_file_name /= "") THEN
650 CALL cp_abort(__location__, "[PERIODIC FIELD] Only one of INTENSITY, INTENSITY_LIST "// &
651 "or INTENSITIES_FILE_NAME can be specified.")
652 END IF
653
654 ALLOCATE (dft_control%period_efield%strength_list(SIZE(pol)))
655 dft_control%period_efield%strength_list(1:SIZE(pol)) = pol(1:SIZE(pol))
656 END IF
657
658 IF (intensities_file_name /= "") THEN
659 ! if INTENSITIES_FILE_NAME is present, INTENSITY must not be present
660 IF (dft_control%period_efield%strength /= 0.0_dp) THEN
661 CALL cp_abort(__location__, "[PERIODIC FIELD] Only one of INTENSITY, INTENSITY_LIST "// &
662 "or INTENSITIES_FILE_NAME can be specified.")
663 END IF
664
665 CALL parser_create(parser, intensities_file_name)
666
667 nrep = 0
668 DO WHILE (.true.)
669 CALL parser_read_line(parser, 1, at_end)
670 IF (at_end) EXIT
671 nrep = nrep + 1
672 END DO
673
674 IF (nrep == 0) THEN
675 cpabort("[PERIODIC FIELD] No intensities found in INTENSITIES_FILE_NAME")
676 END IF
677
678 ALLOCATE (dft_control%period_efield%strength_list(nrep))
679
680 CALL parser_reset(parser)
681 DO irep = 1, nrep
682 CALL parser_read_line(parser, 1)
683 READ (parser%input_line, *) dft_control%period_efield%strength_list(irep)
684 END DO
685
686 CALL parser_release(parser)
687 END IF
688
689 CALL section_vals_val_get(tmp_section, "START_FRAME", &
690 i_val=dft_control%period_efield%start_frame)
691 CALL section_vals_val_get(tmp_section, "END_FRAME", &
692 i_val=dft_control%period_efield%end_frame)
693
694 IF (dft_control%period_efield%end_frame /= -1) THEN
695 ! check if valid bounds are given
696 ! if an end frame is given, the number of active frames must be a
697 ! multiple of the number of intensities
698 IF (dft_control%period_efield%start_frame > dft_control%period_efield%end_frame) THEN
699 cpabort("[PERIODIC FIELD] START_FRAME > END_FRAME")
700 ELSE IF (dft_control%period_efield%start_frame < 1) THEN
701 cpabort("[PERIODIC FIELD] START_FRAME < 1")
702 ELSE IF (mod(dft_control%period_efield%end_frame - &
703 dft_control%period_efield%start_frame + 1, SIZE(pol)) /= 0) THEN
704 CALL cp_abort(__location__, &
705 "[PERIODIC FIELD] Number of active frames must be a multiple of the number of intensities")
706 END IF
707 END IF
708
709 ! periodic fields don't work with RTP
710 IF (do_rtp) THEN
711 CALL cp_abort(__location__, &
712 "Periodic efield cannot be used with RTP. When restarting a "// &
713 "run with periodic efield, set RESTART_RTP under &EXT_RESTART "// &
714 "section to .FALSE. explicitly if RESTART_DEFAULT is .TRUE.")
715 END IF
716 IF (dft_control%period_efield%displacement_field) THEN
717 CALL cite_reference(stengel2009)
718 ELSE
719 CALL cite_reference(souza2002)
720 CALL cite_reference(umari2002)
721 END IF
722 END IF
723
724 ! Read the external potential input section
725 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_POTENTIAL")
726 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_potential)
727 IF (dft_control%apply_external_potential) THEN
728 CALL expot_control_create(dft_control%expot_control)
729 CALL section_vals_val_get(tmp_section, "READ_FROM_CUBE", &
730 l_val=dft_control%expot_control%read_from_cube)
731 CALL section_vals_val_get(tmp_section, "STATIC", &
732 l_val=dft_control%expot_control%static)
733 CALL section_vals_val_get(tmp_section, "SCALING_FACTOR", &
734 r_val=dft_control%expot_control%scaling_factor)
735 ! External potential using Maxwell equation
736 maxwell_section => section_vals_get_subs_vals(tmp_section, "MAXWELL")
737 CALL section_vals_get(maxwell_section, explicit=is_present)
738 IF (is_present) THEN
739 dft_control%expot_control%maxwell_solver = .true.
740 CALL maxwell_control_create(dft_control%maxwell_control)
741 ! read the input values from Maxwell section
742 CALL section_vals_val_get(maxwell_section, "TEST_REAL", &
743 r_val=dft_control%maxwell_control%real_test)
744 CALL section_vals_val_get(maxwell_section, "TEST_INTEGER", &
745 i_val=dft_control%maxwell_control%int_test)
746 CALL section_vals_val_get(maxwell_section, "TEST_LOGICAL", &
747 l_val=dft_control%maxwell_control%log_test)
748 ELSE
749 dft_control%expot_control%maxwell_solver = .false.
750 END IF
751 END IF
752
753 ! Read the SCCS input section if present
754 sccs_section => section_vals_get_subs_vals(dft_section, "SCCS")
755 CALL section_vals_get(sccs_section, explicit=is_present)
756 IF (is_present) THEN
757 ! Check section parameter if SCCS is activated
758 CALL section_vals_val_get(sccs_section, "_SECTION_PARAMETERS_", &
759 l_val=dft_control%do_sccs)
760 IF (dft_control%do_sccs) THEN
761 ALLOCATE (dft_control%sccs_control)
762 CALL section_vals_val_get(sccs_section, "RELATIVE_PERMITTIVITY", &
763 r_val=dft_control%sccs_control%epsilon_solvent)
764 CALL section_vals_val_get(sccs_section, "ALPHA", &
765 r_val=dft_control%sccs_control%alpha_solvent)
766 CALL section_vals_val_get(sccs_section, "BETA", &
767 r_val=dft_control%sccs_control%beta_solvent)
768 CALL section_vals_val_get(sccs_section, "DELTA_RHO", &
769 r_val=dft_control%sccs_control%delta_rho)
770 CALL section_vals_val_get(sccs_section, "DERIVATIVE_METHOD", &
771 i_val=dft_control%sccs_control%derivative_method)
772 CALL section_vals_val_get(sccs_section, "METHOD", &
773 i_val=dft_control%sccs_control%method_id)
774 CALL section_vals_val_get(sccs_section, "EPS_SCCS", &
775 r_val=dft_control%sccs_control%eps_sccs)
776 CALL section_vals_val_get(sccs_section, "EPS_SCF", &
777 r_val=dft_control%sccs_control%eps_scf)
778 CALL section_vals_val_get(sccs_section, "GAMMA", &
779 r_val=dft_control%sccs_control%gamma_solvent)
780 CALL section_vals_val_get(sccs_section, "MAX_ITER", &
781 i_val=dft_control%sccs_control%max_iter)
782 CALL section_vals_val_get(sccs_section, "MIXING", &
783 r_val=dft_control%sccs_control%mixing)
784 SELECT CASE (dft_control%sccs_control%method_id)
785 CASE (sccs_andreussi)
786 tmp_section => section_vals_get_subs_vals(sccs_section, "ANDREUSSI")
787 CALL section_vals_val_get(tmp_section, "RHO_MAX", &
788 r_val=dft_control%sccs_control%rho_max)
789 CALL section_vals_val_get(tmp_section, "RHO_MIN", &
790 r_val=dft_control%sccs_control%rho_min)
791 IF (dft_control%sccs_control%rho_max < dft_control%sccs_control%rho_min) THEN
792 CALL cp_abort(__location__, &
793 "The SCCS parameter RHO_MAX is smaller than RHO_MIN. "// &
794 "Please, check your input!")
795 END IF
796 CALL cite_reference(andreussi2012)
797 CASE (sccs_fattebert_gygi)
798 tmp_section => section_vals_get_subs_vals(sccs_section, "FATTEBERT-GYGI")
799 CALL section_vals_val_get(tmp_section, "BETA", &
800 r_val=dft_control%sccs_control%beta)
801 IF (dft_control%sccs_control%beta < 0.5_dp) THEN
802 CALL cp_abort(__location__, &
803 "A value smaller than 0.5 for the SCCS parameter beta "// &
804 "causes numerical problems. Please, check your input!")
805 END IF
806 CALL section_vals_val_get(tmp_section, "RHO_ZERO", &
807 r_val=dft_control%sccs_control%rho_zero)
808 CALL cite_reference(fattebert2002)
809 CASE (sccs_saa_andreussi)
810 tmp_section => section_vals_get_subs_vals(sccs_section, "SAA_ANDREUSSI")
811 CALL section_vals_get(tmp_section, explicit=is_present)
812 IF (.NOT. is_present) THEN
813 CALL cp_abort(__location__, &
814 "SCCS method SAA_ANDREUSSI requires the "// &
815 "SAA_ANDREUSSI section.")
816 END IF
817 IF (.NOT. all(cell%perd == 1)) THEN
818 CALL cp_abort(__location__, &
819 "SCCS method SAA_ANDREUSSI is only implemented for "// &
820 "3D periodic calculations.")
821 END IF
822 CALL section_vals_val_get(tmp_section, "RHO_MAX", &
823 r_val=dft_control%sccs_control%rho_max)
824 CALL section_vals_val_get(tmp_section, "RHO_MIN", &
825 r_val=dft_control%sccs_control%rho_min)
826 IF (dft_control%sccs_control%rho_max < dft_control%sccs_control%rho_min) THEN
827 CALL cp_abort(__location__, &
828 "The SCCS parameter RHO_MAX is smaller than RHO_MIN. "// &
829 "Please, check your input!")
830 END IF
831 CALL section_vals_val_get(tmp_section, "F0", &
832 r_val=dft_control%sccs_control%f0)
833 CALL section_vals_val_get(tmp_section, "DELTA_ETA", &
834 r_val=dft_control%sccs_control%delta_eta)
835 CALL section_vals_val_get(tmp_section, "DELTA_ZETA", &
836 r_val=dft_control%sccs_control%delta_zeta)
837 CALL section_vals_val_get(tmp_section, "R_SOLV", &
838 r_val=dft_control%sccs_control%r_solv)
839 CALL section_vals_val_get(tmp_section, "ALPHA_ZETA", &
840 r_val=dft_control%sccs_control%alpha_zeta)
841 CALL cite_reference(andreussi2019)
842 CALL cite_reference(chai2025a)
843 CASE DEFAULT
844 cpabort("Invalid SCCS model specified. Please, check your input!")
845 END SELECT
846 CALL cite_reference(yin2017)
847 END IF
848 END IF
849
850 ! Read the planar counter charge section
851 tmp_section => section_vals_get_subs_vals(dft_section, "PLANAR_COUNTER_CHARGE")
852 CALL section_vals_get(tmp_section, explicit=is_present)
853 IF (is_present) THEN
854 ! Check section parameter if planar counter charge is activated
855 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
856 l_val=dft_control%do_pcc)
857 IF (dft_control%do_pcc) THEN
858 ALLOCATE (dft_control%pcc_control)
859 CALL section_vals_val_get(tmp_section, "DIST_EDGE", &
860 r_val=dft_control%pcc_control%dist_edge)
861 CALL section_vals_val_get(tmp_section, "GAU_C", &
862 r_val=dft_control%pcc_control%gau_c)
863 CALL section_vals_val_get(tmp_section, "PARALLEL_PLANE", &
864 i_val=dft_control%pcc_control%surf_normal)
865 END IF
866 END IF
867
868 ! Read the planar averaged Hartree potential section
869 tmp_section => section_vals_get_subs_vals(dft_section, "PLANAR_AVERAGED_V_HARTREE")
870 CALL section_vals_get(tmp_section, explicit=is_present)
871 IF (is_present) THEN
872 ! Check section parameter if the planar-averaged potential is activated
873 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
874 l_val=dft_control%do_paep)
875 IF (dft_control%do_paep) THEN
876 ALLOCATE (dft_control%paep_control)
877 CALL section_vals_val_get(tmp_section, "PARALLEL_PLANE", &
878 i_val=dft_control%paep_control%surf_normal)
879 END IF
880 END IF
881
882 ! ZMP added input sections
883 ! Read the external density input section
884 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_DENSITY")
885 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_density)
886
887 ! Read the external vxc input section
888 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_VXC")
889 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_vxc)
890
891 tmp_section => section_vals_get_subs_vals(dft_section, "LOCALIZE")
892 CALL section_vals_val_get(tmp_section, "EACH", i_val=dft_control%localize_each)
893
894 ! SMEAGOL interface
895 tmp_section => section_vals_get_subs_vals(dft_section, "SMEAGOL")
896 CALL read_smeagol_control(dft_control%smeagol_control, tmp_section)
897
898 END SUBROUTINE read_dft_control
899
900! **************************************************************************************************
901!> \brief Reads the input and stores in the rixs_control_type
902!> \param rixs_control ...
903!> \param rixs_section ...
904!> \param qs_control ...
905! **************************************************************************************************
906 SUBROUTINE read_rixs_control(rixs_control, rixs_section, qs_control)
907 TYPE(rixs_control_type), POINTER :: rixs_control
908 TYPE(section_vals_type), POINTER :: rixs_section
909 TYPE(qs_control_type), POINTER :: qs_control
910
911 TYPE(section_vals_type), POINTER :: td_section, xas_section
912
913 CALL section_vals_val_get(rixs_section, "_SECTION_PARAMETERS_", l_val=rixs_control%enabled)
914
915 CALL section_vals_val_get(rixs_section, "CORE_STATES", i_val=rixs_control%core_states)
916 CALL section_vals_val_get(rixs_section, "VALENCE_STATES", i_val=rixs_control%valence_states)
917
918 td_section => section_vals_get_subs_vals(rixs_section, "TDDFPT")
919 CALL read_tddfpt2_control(rixs_control%tddfpt2_control, td_section, qs_control)
920
921 xas_section => section_vals_get_subs_vals(rixs_section, "XAS_TDP")
922 CALL read_xas_tdp_control(rixs_control%xas_tdp_control, xas_section)
923
924 END SUBROUTINE read_rixs_control
925
926! **************************************************************************************************
927!> \brief ...
928!> \param qs_control ...
929!> \param dft_section ...
930! **************************************************************************************************
931 SUBROUTINE read_mgrid_section(qs_control, dft_section)
932
933 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
934 TYPE(section_vals_type), POINTER :: dft_section
935
936 CHARACTER(len=*), PARAMETER :: routinen = 'read_mgrid_section'
937
938 INTEGER :: handle, igrid_level, interp_kind, &
939 ngrid_level
940 LOGICAL :: explicit, multigrid_set
941 REAL(dp) :: cutoff
942 REAL(dp), DIMENSION(:), POINTER :: cutofflist
943 TYPE(section_vals_type), POINTER :: interp_section, mgrid_section
944
945 CALL timeset(routinen, handle)
946
947 NULLIFY (interp_section, mgrid_section, cutofflist)
948 mgrid_section => section_vals_get_subs_vals(dft_section, "MGRID")
949 interp_section => section_vals_get_subs_vals(mgrid_section, "INTERPOLATOR")
950
951 CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=ngrid_level)
952 CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set)
953 CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=cutoff)
954 CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", r_val=qs_control%progression_factor)
955 CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=qs_control%commensurate_mgrids)
956 CALL section_vals_val_get(interp_section, "KIND", i_val=interp_kind)
957 IF (interp_kind /= pw_interp) qs_control%commensurate_mgrids = .true.
958 CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=qs_control%realspace_mgrids)
959 CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=qs_control%relative_cutoff)
960 CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
961 l_val=qs_control%skip_load_balance_distributed)
962
963 ! For SE and DFTB possibly override with new defaults
964 IF (qs_control%semi_empirical .OR. qs_control%dftb .OR. qs_control%xtb) THEN
965 ngrid_level = 1
966 multigrid_set = .false.
967 ! Override default cutoff value unless user specified an explicit argument..
968 CALL section_vals_val_get(mgrid_section, "CUTOFF", explicit=explicit, r_val=cutoff)
969 IF (.NOT. explicit) cutoff = 1.0_dp
970 END IF
971
972 ALLOCATE (qs_control%e_cutoff(ngrid_level))
973 qs_control%cutoff = cutoff
974
975 IF (multigrid_set) THEN
976 ! Read the values from input
977 IF (qs_control%commensurate_mgrids) THEN
978 cpabort("Do not specify cutoffs for the commensurate grids (NYI)")
979 END IF
980
981 CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=cutofflist)
982 IF (ASSOCIATED(cutofflist)) THEN
983 IF (SIZE(cutofflist, 1) /= ngrid_level) THEN
984 cpabort("Number of multi-grids requested and number of cutoff values do not match")
985 END IF
986 DO igrid_level = 1, ngrid_level
987 qs_control%e_cutoff(igrid_level) = cutofflist(igrid_level)
988 END DO
989 END IF
990 ! set cutoff to smallest value in multgrid available with >= cutoff
991 DO igrid_level = ngrid_level, 1, -1
992 IF (qs_control%cutoff <= qs_control%e_cutoff(igrid_level)) THEN
993 qs_control%cutoff = qs_control%e_cutoff(igrid_level)
994 EXIT
995 END IF
996 ! set largest grid value to cutoff
997 IF (igrid_level == 1) THEN
998 qs_control%cutoff = qs_control%e_cutoff(1)
999 END IF
1000 END DO
1001 ELSE
1002 IF (qs_control%commensurate_mgrids) qs_control%progression_factor = 4.0_dp
1003 qs_control%e_cutoff(1) = qs_control%cutoff
1004 DO igrid_level = 2, ngrid_level
1005 qs_control%e_cutoff(igrid_level) = qs_control%e_cutoff(igrid_level - 1)/ &
1006 qs_control%progression_factor
1007 END DO
1008 END IF
1009 ! check that multigrids are ordered
1010 DO igrid_level = 2, ngrid_level
1011 IF (qs_control%e_cutoff(igrid_level) > qs_control%e_cutoff(igrid_level - 1)) THEN
1012 cpabort("The cutoff values for the multi-grids are not ordered from large to small")
1013 ELSE IF (qs_control%e_cutoff(igrid_level) == qs_control%e_cutoff(igrid_level - 1)) THEN
1014 cpabort("The same cutoff value was specified for two multi-grids")
1015 END IF
1016 END DO
1017 CALL timestop(handle)
1018 END SUBROUTINE read_mgrid_section
1019
1020! **************************************************************************************************
1021!> \brief ...
1022!> \param qs_control ...
1023!> \param qs_section ...
1024!> \param cell optional cell used to transform Cartesian input vectors
1025! **************************************************************************************************
1026 SUBROUTINE read_qs_section(qs_control, qs_section, cell)
1027
1028 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
1029 TYPE(section_vals_type), POINTER :: qs_section
1030 TYPE(cell_type), OPTIONAL, POINTER :: cell
1031
1032 CHARACTER(len=*), PARAMETER :: routinen = 'read_qs_section'
1033
1034 CHARACTER(LEN=2) :: element_symbol
1035 CHARACTER(LEN=default_string_length) :: cval
1036 CHARACTER(LEN=default_string_length), &
1037 DIMENSION(:), POINTER :: clist
1038 INTEGER :: handle, itmp, j, jj, k, n_rep, n_var, &
1039 ngauss, ngp, nrep, znum
1040 INTEGER, DIMENSION(:), POINTER :: tmplist
1041 LOGICAL :: dftb_scc_mixer_explicit, dftb_tblite_mixer_explicit, explicit, &
1042 tblite_reference_cli, tblite_reference_cli_section, tblite_section_active, was_present, &
1043 xtb_scc_mixer_explicit, xtb_tblite_mixer_explicit
1044 REAL(dp) :: tmp, tmpsqrt, value
1045 REAL(dp), POINTER :: scal(:)
1046 TYPE(section_vals_type), POINTER :: cdft_control_section, ddapc_restraint_section, &
1047 dftb_parameter, dftb_section, dftb_tblite_mixer, eeq_section, genpot_section, &
1048 lri_optbas_section, mull_section, nonbonded_section, s2_restraint_section, se_section, &
1049 xtb_parameter, xtb_section, xtb_tblite, xtb_tblite_mixer, xtb_tblite_ref_cli
1050
1051 CALL timeset(routinen, handle)
1052
1053 was_present = .false.
1054 NULLIFY (mull_section, ddapc_restraint_section, s2_restraint_section, &
1055 se_section, dftb_section, xtb_section, dftb_parameter, xtb_parameter, lri_optbas_section, &
1056 cdft_control_section, genpot_section, eeq_section, dftb_tblite_mixer, &
1057 xtb_tblite_mixer, xtb_tblite_ref_cli)
1058
1059 mull_section => section_vals_get_subs_vals(qs_section, "MULLIKEN_RESTRAINT")
1060 ddapc_restraint_section => section_vals_get_subs_vals(qs_section, "DDAPC_RESTRAINT")
1061 s2_restraint_section => section_vals_get_subs_vals(qs_section, "S2_RESTRAINT")
1062 se_section => section_vals_get_subs_vals(qs_section, "SE")
1063 dftb_section => section_vals_get_subs_vals(qs_section, "DFTB")
1064 xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
1065 dftb_parameter => section_vals_get_subs_vals(dftb_section, "PARAMETER")
1066 dftb_tblite_mixer => section_vals_get_subs_vals(dftb_section, "TBLITE_MIXER")
1067 xtb_parameter => section_vals_get_subs_vals(xtb_section, "PARAMETER")
1068 eeq_section => section_vals_get_subs_vals(xtb_section, "EEQ")
1069 lri_optbas_section => section_vals_get_subs_vals(qs_section, "OPTIMIZE_LRI_BASIS")
1070 cdft_control_section => section_vals_get_subs_vals(qs_section, "CDFT")
1071 nonbonded_section => section_vals_get_subs_vals(xtb_section, "NONBONDED")
1072 genpot_section => section_vals_get_subs_vals(nonbonded_section, "GENPOT")
1073 xtb_tblite_mixer => section_vals_get_subs_vals(xtb_section, "TBLITE_MIXER")
1074 xtb_tblite => section_vals_get_subs_vals(xtb_section, "TBLITE")
1075 xtb_tblite_ref_cli => section_vals_get_subs_vals(xtb_tblite, "REFERENCE_CLI")
1076
1077 ! Setup all defaults values and overwrite input parameters
1078 ! EPS_DEFAULT should set the target accuracy in the total energy (~per electron) or a closely related value
1079 CALL section_vals_val_get(qs_section, "EPS_DEFAULT", r_val=value)
1080 tmpsqrt = sqrt(value) ! a trick to work around a NAG 5.1 optimizer bug
1081
1082 ! random choice ?
1083 qs_control%eps_core_charge = value/100.0_dp
1084 ! correct if all Gaussians would have the same radius (overlap will be smaller than eps_pgf_orb**2).
1085 ! Can be significantly in error if not... requires fully new screening/pairlist procedures
1086 qs_control%eps_pgf_orb = tmpsqrt
1087 qs_control%eps_kg_orb = qs_control%eps_pgf_orb
1088 ! consistent since also a kind of overlap
1089 qs_control%eps_ppnl = qs_control%eps_pgf_orb/100.0_dp
1090 ! accuracy is basically set by the overlap, this sets an empirical shift
1091 qs_control%eps_ppl = 1.0e-2_dp
1092 !
1093 qs_control%gapw_control%eps_cpc = value
1094 ! expexted error in the density
1095 qs_control%eps_rho_gspace = value
1096 qs_control%eps_rho_rspace = value
1097 ! error in the gradient, can be the sqrt of the error in the energy, ignored if map_consistent
1098 qs_control%eps_gvg_rspace = tmpsqrt
1099 !
1100 CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", n_rep_val=n_rep)
1101 IF (n_rep /= 0) THEN
1102 CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", r_val=qs_control%eps_core_charge)
1103 END IF
1104 CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", n_rep_val=n_rep)
1105 IF (n_rep /= 0) THEN
1106 CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", r_val=qs_control%eps_gvg_rspace)
1107 END IF
1108 CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", n_rep_val=n_rep)
1109 IF (n_rep /= 0) THEN
1110 CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", r_val=qs_control%eps_pgf_orb)
1111 END IF
1112 CALL section_vals_val_get(qs_section, "EPS_KG_ORB", n_rep_val=n_rep)
1113 IF (n_rep /= 0) THEN
1114 CALL section_vals_val_get(qs_section, "EPS_KG_ORB", r_val=tmp)
1115 qs_control%eps_kg_orb = sqrt(tmp)
1116 END IF
1117 CALL section_vals_val_get(qs_section, "EPS_PPL", n_rep_val=n_rep)
1118 IF (n_rep /= 0) THEN
1119 CALL section_vals_val_get(qs_section, "EPS_PPL", r_val=qs_control%eps_ppl)
1120 END IF
1121 CALL section_vals_val_get(qs_section, "EPS_PPNL", n_rep_val=n_rep)
1122 IF (n_rep /= 0) THEN
1123 CALL section_vals_val_get(qs_section, "EPS_PPNL", r_val=qs_control%eps_ppnl)
1124 END IF
1125 CALL section_vals_val_get(qs_section, "EPS_RHO", n_rep_val=n_rep)
1126 IF (n_rep /= 0) THEN
1127 CALL section_vals_val_get(qs_section, "EPS_RHO", r_val=qs_control%eps_rho_gspace)
1128 qs_control%eps_rho_rspace = qs_control%eps_rho_gspace
1129 END IF
1130 CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", n_rep_val=n_rep)
1131 IF (n_rep /= 0) THEN
1132 CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", r_val=qs_control%eps_rho_rspace)
1133 END IF
1134 CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", n_rep_val=n_rep)
1135 IF (n_rep /= 0) THEN
1136 CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", r_val=qs_control%eps_rho_gspace)
1137 END IF
1138 CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", n_rep_val=n_rep)
1139 IF (n_rep /= 0) THEN
1140 CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", r_val=qs_control%eps_filter_matrix)
1141 END IF
1142 CALL section_vals_val_get(qs_section, "EPS_CPC", n_rep_val=n_rep)
1143 IF (n_rep /= 0) THEN
1144 CALL section_vals_val_get(qs_section, "EPS_CPC", r_val=qs_control%gapw_control%eps_cpc)
1145 END IF
1146
1147 CALL section_vals_val_get(qs_section, "EPSFIT", r_val=qs_control%gapw_control%eps_fit)
1148 CALL section_vals_val_get(qs_section, "EPSISO", r_val=qs_control%gapw_control%eps_iso)
1149 CALL section_vals_val_get(qs_section, "EPSSVD", r_val=qs_control%gapw_control%eps_svd)
1150 CALL section_vals_val_get(qs_section, "EPSRHO0", r_val=qs_control%gapw_control%eps_Vrho0)
1151 CALL section_vals_val_get(qs_section, "ALPHA0_HARD", r_val=qs_control%gapw_control%alpha0_hard)
1152 qs_control%gapw_control%alpha0_hard_from_input = .false.
1153 IF (qs_control%gapw_control%alpha0_hard /= 0.0_dp) qs_control%gapw_control%alpha0_hard_from_input = .true.
1154 CALL section_vals_val_get(qs_section, "FORCE_PAW", l_val=qs_control%gapw_control%force_paw)
1155 CALL section_vals_val_get(qs_section, "MAX_RAD_LOCAL", r_val=qs_control%gapw_control%max_rad_local)
1156
1157 CALL section_vals_val_get(qs_section, "MIN_PAIR_LIST_RADIUS", r_val=qs_control%pairlist_radius)
1158
1159 CALL section_vals_val_get(qs_section, "LS_SCF", l_val=qs_control%do_ls_scf)
1160 CALL section_vals_val_get(qs_section, "ALMO_SCF", l_val=qs_control%do_almo_scf)
1161 CALL section_vals_val_get(qs_section, "KG_METHOD", l_val=qs_control%do_kg)
1162
1163 ! Logicals
1164 CALL section_vals_val_get(qs_section, "REF_EMBED_SUBSYS", l_val=qs_control%ref_embed_subsys)
1165 CALL section_vals_val_get(qs_section, "CLUSTER_EMBED_SUBSYS", l_val=qs_control%cluster_embed_subsys)
1166 CALL section_vals_val_get(qs_section, "HIGH_LEVEL_EMBED_SUBSYS", l_val=qs_control%high_level_embed_subsys)
1167 CALL section_vals_val_get(qs_section, "DFET_EMBEDDED", l_val=qs_control%dfet_embedded)
1168 CALL section_vals_val_get(qs_section, "DMFET_EMBEDDED", l_val=qs_control%dmfet_embedded)
1169
1170 ! Integers gapw
1171 CALL section_vals_val_get(qs_section, "LMAXN1", i_val=qs_control%gapw_control%lmax_sphere)
1172 CALL section_vals_val_get(qs_section, "LMAXN0", i_val=qs_control%gapw_control%lmax_rho0)
1173 CALL section_vals_val_get(qs_section, "LADDN0", i_val=qs_control%gapw_control%ladd_rho0)
1174 CALL section_vals_val_get(qs_section, "QUADRATURE", i_val=qs_control%gapw_control%quadrature)
1175 ! GAPW 1c basis
1176 CALL section_vals_val_get(qs_section, "GAPW_1C_BASIS", i_val=qs_control%gapw_control%basis_1c)
1177 IF (qs_control%gapw_control%basis_1c /= gapw_1c_orb) THEN
1178 qs_control%gapw_control%eps_svd = max(qs_control%gapw_control%eps_svd, 1.e-12_dp)
1179 END IF
1180 ! GAPW accurate integration
1181 CALL section_vals_val_get(qs_section, "GAPW_ACCURATE_XCINT", l_val=qs_control%gapw_control%accurate_xcint)
1182 CALL section_vals_val_get(qs_section, "ALPHA_WEIGHTS", r_val=qs_control%gapw_control%aweights)
1183 CALL section_vals_val_get(qs_section, "ORDER_WEIGHTS", i_val=qs_control%gapw_control%oweights)
1184
1185 ! Integers grids
1186 CALL section_vals_val_get(qs_section, "PW_GRID", i_val=itmp)
1187 SELECT CASE (itmp)
1188 CASE (do_pwgrid_spherical)
1189 qs_control%pw_grid_opt%spherical = .true.
1190 qs_control%pw_grid_opt%fullspace = .false.
1191 CASE (do_pwgrid_ns_fullspace)
1192 qs_control%pw_grid_opt%spherical = .false.
1193 qs_control%pw_grid_opt%fullspace = .true.
1194 CASE (do_pwgrid_ns_halfspace)
1195 qs_control%pw_grid_opt%spherical = .false.
1196 qs_control%pw_grid_opt%fullspace = .false.
1197 END SELECT
1198
1199 ! Method for PPL calculation
1200 CALL section_vals_val_get(qs_section, "CORE_PPL", i_val=itmp)
1201 qs_control%do_ppl_method = itmp
1202
1203 CALL section_vals_val_get(qs_section, "PW_GRID_LAYOUT", i_vals=tmplist)
1204 qs_control%pw_grid_opt%distribution_layout = tmplist
1205 CALL section_vals_val_get(qs_section, "PW_GRID_BLOCKED", i_val=qs_control%pw_grid_opt%blocked)
1206
1207 !Integers extrapolation
1208 CALL section_vals_val_get(qs_section, "EXTRAPOLATION", i_val=qs_control%wf_interpolation_method_nr)
1209 CALL section_vals_val_get(qs_section, "EXTRAPOLATION_ORDER", i_val=qs_control%wf_extrapolation_order)
1210
1211 !Method
1212 CALL section_vals_val_get(qs_section, "METHOD", i_val=qs_control%method_id)
1213 qs_control%gapw = .false.
1214 qs_control%gapw_xc = .false.
1215 qs_control%gpw = .false.
1216 qs_control%pao = .false.
1217 qs_control%dftb = .false.
1218 qs_control%xtb = .false.
1219 qs_control%semi_empirical = .false.
1220 qs_control%ofgpw = .false.
1221 qs_control%lrigpw = .false.
1222 qs_control%rigpw = .false.
1223 SELECT CASE (qs_control%method_id)
1224 CASE (do_method_gapw)
1225 CALL cite_reference(lippert1999)
1226 CALL cite_reference(krack2000)
1227 qs_control%gapw = .true.
1228 CASE (do_method_gapw_xc)
1229 qs_control%gapw_xc = .true.
1230 CASE (do_method_gpw)
1231 CALL cite_reference(lippert1997)
1232 CALL cite_reference(vandevondele2005a)
1233 qs_control%gpw = .true.
1234 CASE (do_method_ofgpw)
1235 qs_control%ofgpw = .true.
1236 CASE (do_method_lrigpw)
1237 qs_control%lrigpw = .true.
1238 CASE (do_method_rigpw)
1239 qs_control%rigpw = .true.
1240 CASE (do_method_dftb)
1241 qs_control%dftb = .true.
1242 CALL cite_reference(porezag1995)
1243 CALL cite_reference(seifert1996)
1244 CASE (do_method_xtb)
1245 qs_control%xtb = .true.
1246 CALL cite_reference(grimme2017)
1247 CALL cite_reference(pracht2019)
1248 CASE (do_method_mndo)
1249 CALL cite_reference(dewar1977)
1250 qs_control%semi_empirical = .true.
1251 CASE (do_method_am1)
1252 CALL cite_reference(dewar1985)
1253 qs_control%semi_empirical = .true.
1254 CASE (do_method_pm3)
1255 CALL cite_reference(stewart1989)
1256 qs_control%semi_empirical = .true.
1257 CASE (do_method_pnnl)
1258 CALL cite_reference(schenter2008)
1259 qs_control%semi_empirical = .true.
1260 CASE (do_method_pm6)
1261 CALL cite_reference(stewart2007)
1262 qs_control%semi_empirical = .true.
1263 CASE (do_method_pm6fm)
1264 CALL cite_reference(vanvoorhis2015)
1265 qs_control%semi_empirical = .true.
1266 CASE (do_method_pdg)
1267 CALL cite_reference(repasky2002)
1268 qs_control%semi_empirical = .true.
1269 CASE (do_method_rm1)
1270 CALL cite_reference(rocha2006)
1271 qs_control%semi_empirical = .true.
1272 CASE (do_method_mndod)
1273 CALL cite_reference(dewar1977)
1274 CALL cite_reference(thiel1992)
1275 qs_control%semi_empirical = .true.
1276 END SELECT
1277
1278 CALL section_vals_get(mull_section, explicit=qs_control%mulliken_restraint)
1279
1280 IF (qs_control%mulliken_restraint) THEN
1281 CALL section_vals_val_get(mull_section, "STRENGTH", r_val=qs_control%mulliken_restraint_control%strength)
1282 CALL section_vals_val_get(mull_section, "TARGET", r_val=qs_control%mulliken_restraint_control%target)
1283 CALL section_vals_val_get(mull_section, "ATOMS", n_rep_val=n_rep)
1284 jj = 0
1285 DO k = 1, n_rep
1286 CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
1287 jj = jj + SIZE(tmplist)
1288 END DO
1289 qs_control%mulliken_restraint_control%natoms = jj
1290 IF (qs_control%mulliken_restraint_control%natoms < 1) THEN
1291 cpabort("Need at least 1 atom to use mulliken constraints")
1292 END IF
1293 ALLOCATE (qs_control%mulliken_restraint_control%atoms(qs_control%mulliken_restraint_control%natoms))
1294 jj = 0
1295 DO k = 1, n_rep
1296 CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
1297 DO j = 1, SIZE(tmplist)
1298 jj = jj + 1
1299 qs_control%mulliken_restraint_control%atoms(jj) = tmplist(j)
1300 END DO
1301 END DO
1302 END IF
1303 CALL section_vals_get(ddapc_restraint_section, n_repetition=nrep, explicit=qs_control%ddapc_restraint)
1304 IF (qs_control%ddapc_restraint) THEN
1305 ALLOCATE (qs_control%ddapc_restraint_control(nrep))
1306 CALL read_ddapc_section(qs_control, qs_section=qs_section)
1307 qs_control%ddapc_restraint_is_spin = .false.
1308 qs_control%ddapc_explicit_potential = .false.
1309 END IF
1310
1311 CALL section_vals_get(s2_restraint_section, explicit=qs_control%s2_restraint)
1312 IF (qs_control%s2_restraint) THEN
1313 CALL section_vals_val_get(s2_restraint_section, "STRENGTH", &
1314 r_val=qs_control%s2_restraint_control%strength)
1315 CALL section_vals_val_get(s2_restraint_section, "TARGET", &
1316 r_val=qs_control%s2_restraint_control%target)
1317 CALL section_vals_val_get(s2_restraint_section, "FUNCTIONAL_FORM", &
1318 i_val=qs_control%s2_restraint_control%functional_form)
1319 END IF
1320
1321 CALL section_vals_get(cdft_control_section, explicit=qs_control%cdft)
1322 IF (qs_control%cdft) THEN
1323 CALL read_cdft_control_section(qs_control, cdft_control_section)
1324 END IF
1325
1326 ! Semi-empirical code
1327 IF (qs_control%semi_empirical) THEN
1328 CALL section_vals_val_get(se_section, "ORTHOGONAL_BASIS", &
1329 l_val=qs_control%se_control%orthogonal_basis)
1330 CALL section_vals_val_get(se_section, "DELTA", &
1331 r_val=qs_control%se_control%delta)
1332 CALL section_vals_val_get(se_section, "ANALYTICAL_GRADIENTS", &
1333 l_val=qs_control%se_control%analytical_gradients)
1334 CALL section_vals_val_get(se_section, "FORCE_KDSO-D_EXCHANGE", &
1335 l_val=qs_control%se_control%force_kdsod_EX)
1336 ! Integral Screening
1337 CALL section_vals_val_get(se_section, "INTEGRAL_SCREENING", &
1338 i_val=qs_control%se_control%integral_screening)
1339 IF (qs_control%method_id == do_method_pnnl) THEN
1340 IF (qs_control%se_control%integral_screening /= do_se_is_slater) THEN
1341 CALL cp_warn(__location__, &
1342 "PNNL semi-empirical parameterization supports only the Slater type "// &
1343 "integral scheme. Revert to Slater and continue the calculation.")
1344 END IF
1345 qs_control%se_control%integral_screening = do_se_is_slater
1346 END IF
1347 ! Global Arrays variable
1348 CALL section_vals_val_get(se_section, "GA%NCELLS", &
1349 i_val=qs_control%se_control%ga_ncells)
1350 ! Long-Range correction
1351 CALL section_vals_val_get(se_section, "LR_CORRECTION%CUTOFF", &
1352 r_val=qs_control%se_control%cutoff_lrc)
1353 qs_control%se_control%taper_lrc = qs_control%se_control%cutoff_lrc
1354 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1355 explicit=explicit)
1356 IF (explicit) THEN
1357 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1358 r_val=qs_control%se_control%taper_lrc)
1359 END IF
1360 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_RANGE", &
1361 r_val=qs_control%se_control%range_lrc)
1362 ! Coulomb
1363 CALL section_vals_val_get(se_section, "COULOMB%CUTOFF", &
1364 r_val=qs_control%se_control%cutoff_cou)
1365 qs_control%se_control%taper_cou = qs_control%se_control%cutoff_cou
1366 CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1367 explicit=explicit)
1368 IF (explicit) THEN
1369 CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1370 r_val=qs_control%se_control%taper_cou)
1371 END IF
1372 CALL section_vals_val_get(se_section, "COULOMB%RC_RANGE", &
1373 r_val=qs_control%se_control%range_cou)
1374 ! Exchange
1375 CALL section_vals_val_get(se_section, "EXCHANGE%CUTOFF", &
1376 r_val=qs_control%se_control%cutoff_exc)
1377 qs_control%se_control%taper_exc = qs_control%se_control%cutoff_exc
1378 CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1379 explicit=explicit)
1380 IF (explicit) THEN
1381 CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1382 r_val=qs_control%se_control%taper_exc)
1383 END IF
1384 CALL section_vals_val_get(se_section, "EXCHANGE%RC_RANGE", &
1385 r_val=qs_control%se_control%range_exc)
1386 ! Screening (only if the integral scheme is of dumped type)
1387 IF (qs_control%se_control%integral_screening == do_se_is_kdso_d) THEN
1388 CALL section_vals_val_get(se_section, "SCREENING%RC_TAPER", &
1389 r_val=qs_control%se_control%taper_scr)
1390 CALL section_vals_val_get(se_section, "SCREENING%RC_RANGE", &
1391 r_val=qs_control%se_control%range_scr)
1392 END IF
1393 ! Periodic Type Calculation
1394 CALL section_vals_val_get(se_section, "PERIODIC", &
1395 i_val=qs_control%se_control%periodic_type)
1396 SELECT CASE (qs_control%se_control%periodic_type)
1397 CASE (do_se_lr_none)
1398 qs_control%se_control%do_ewald = .false.
1399 qs_control%se_control%do_ewald_r3 = .false.
1400 qs_control%se_control%do_ewald_gks = .false.
1401 CASE (do_se_lr_ewald)
1402 qs_control%se_control%do_ewald = .true.
1403 qs_control%se_control%do_ewald_r3 = .false.
1404 qs_control%se_control%do_ewald_gks = .false.
1405 CASE (do_se_lr_ewald_gks)
1406 qs_control%se_control%do_ewald = .false.
1407 qs_control%se_control%do_ewald_r3 = .false.
1408 qs_control%se_control%do_ewald_gks = .true.
1409 IF (qs_control%method_id /= do_method_pnnl) THEN
1410 CALL cp_abort(__location__, &
1411 "A periodic semi-empirical calculation was requested with a long-range "// &
1412 "summation on the single integral evaluation. This scheme is supported "// &
1413 "only by the PNNL parameterization.")
1414 END IF
1415 CASE (do_se_lr_ewald_r3)
1416 qs_control%se_control%do_ewald = .true.
1417 qs_control%se_control%do_ewald_r3 = .true.
1418 qs_control%se_control%do_ewald_gks = .false.
1419 IF (qs_control%se_control%integral_screening /= do_se_is_kdso) THEN
1420 CALL cp_abort(__location__, &
1421 "A periodic semi-empirical calculation was requested with a long-range "// &
1422 "summation for the slowly convergent part 1/R^3, which is not congruent "// &
1423 "with the integral screening chosen. The only integral screening supported "// &
1424 "by this periodic type calculation is the standard Klopman-Dewar-Sabelli-Ohno.")
1425 END IF
1426 END SELECT
1427
1428 ! dispersion pair potentials
1429 CALL section_vals_val_get(se_section, "DISPERSION", &
1430 l_val=qs_control%se_control%dispersion)
1431 CALL section_vals_val_get(se_section, "DISPERSION_RADIUS", &
1432 r_val=qs_control%se_control%rcdisp)
1433 CALL section_vals_val_get(se_section, "COORDINATION_CUTOFF", &
1434 r_val=qs_control%se_control%epscn)
1435 CALL section_vals_val_get(se_section, "D3_SCALING", r_vals=scal)
1436 qs_control%se_control%sd3(1) = scal(1)
1437 qs_control%se_control%sd3(2) = scal(2)
1438 qs_control%se_control%sd3(3) = scal(3)
1439 CALL section_vals_val_get(se_section, "DISPERSION_PARAMETER_FILE", &
1440 c_val=qs_control%se_control%dispersion_parameter_file)
1441
1442 ! Stop the execution for non-implemented features
1443 IF (qs_control%se_control%periodic_type == do_se_lr_ewald_r3) THEN
1444 cpabort("EWALD_R3 not implemented yet!")
1445 END IF
1446
1447 IF (qs_control%method_id == do_method_mndo .OR. &
1448 qs_control%method_id == do_method_am1 .OR. &
1449 qs_control%method_id == do_method_mndod .OR. &
1450 qs_control%method_id == do_method_pdg .OR. &
1451 qs_control%method_id == do_method_pm3 .OR. &
1452 qs_control%method_id == do_method_pm6 .OR. &
1453 qs_control%method_id == do_method_pm6fm .OR. &
1454 qs_control%method_id == do_method_pnnl .OR. &
1455 qs_control%method_id == do_method_rm1) THEN
1456 qs_control%se_control%orthogonal_basis = .true.
1457 END IF
1458 END IF
1459
1460 ! DFTB code
1461 IF (qs_control%dftb) THEN
1462 CALL section_vals_val_get(dftb_section, "ORTHOGONAL_BASIS", &
1463 l_val=qs_control%dftb_control%orthogonal_basis)
1464 CALL section_vals_val_get(dftb_section, "SELF_CONSISTENT", &
1465 l_val=qs_control%dftb_control%self_consistent)
1466 CALL section_vals_val_get(dftb_section, "DISPERSION", &
1467 l_val=qs_control%dftb_control%dispersion)
1468 CALL section_vals_val_get(dftb_section, "DIAGONAL_DFTB3", &
1469 l_val=qs_control%dftb_control%dftb3_diagonal)
1470 CALL section_vals_val_get(dftb_section, "HB_SR_GAMMA", &
1471 l_val=qs_control%dftb_control%hb_sr_damp)
1472 CALL section_vals_val_get(dftb_section, "SCC_MIXER", &
1473 explicit=dftb_scc_mixer_explicit)
1474 CALL section_vals_val_get(dftb_section, "SCC_MIXER", &
1475 i_val=qs_control%dftb_control%tblite_scc_mixer)
1476 CALL section_vals_get(dftb_tblite_mixer, explicit=dftb_tblite_mixer_explicit)
1477 CALL read_tblite_mixer_section(dftb_tblite_mixer, &
1478 qs_control%dftb_control%tblite_mixer_iterations, &
1479 qs_control%dftb_control%tblite_mixer_memory, &
1480 qs_control%dftb_control%tblite_mixer_solver, &
1481 qs_control%dftb_control%tblite_mixer_damping, &
1482 qs_control%dftb_control%tblite_mixer_omega0, &
1483 qs_control%dftb_control%tblite_mixer_min_weight, &
1484 qs_control%dftb_control%tblite_mixer_max_weight, &
1485 qs_control%dftb_control%tblite_mixer_weight_factor, &
1486 "DFTB/TBLITE_MIXER")
1487 IF (qs_control%do_ls_scf) THEN
1488 IF (dftb_scc_mixer_explicit .AND. &
1489 qs_control%dftb_control%tblite_scc_mixer /= tblite_scc_mixer_none) THEN
1490 CALL cp_warn(__location__, &
1491 "DFTB/SCC_MIXER is reset to NONE with QS/LS_SCF; LS_SCF optimizes "// &
1492 "the density matrix directly.")
1493 END IF
1494 IF (dftb_tblite_mixer_explicit) THEN
1495 CALL cp_warn(__location__, &
1496 "DFTB/TBLITE_MIXER settings are ignored with QS/LS_SCF; LS_SCF controls "// &
1497 "the density-matrix optimization.")
1498 END IF
1499 qs_control%dftb_control%tblite_scc_mixer = tblite_scc_mixer_none
1500 END IF
1501 IF (qs_control%dftb_control%tblite_mixer_damping <= 0.0_dp) THEN
1502 cpabort("DFTB/TBLITE_MIXER/DAMPING must be positive")
1503 END IF
1504 CALL section_vals_val_get(dftb_section, "EPS_DISP", &
1505 r_val=qs_control%dftb_control%eps_disp)
1506 CALL section_vals_val_get(dftb_section, "DO_EWALD", explicit=explicit)
1507 IF (explicit) THEN
1508 CALL section_vals_val_get(dftb_section, "DO_EWALD", &
1509 l_val=qs_control%dftb_control%do_ewald)
1510 ELSE
1511 qs_control%dftb_control%do_ewald = (qs_control%periodicity /= 0)
1512 END IF
1513 CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_PATH", &
1514 c_val=qs_control%dftb_control%sk_file_path)
1515 CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_NAME", &
1516 c_val=qs_control%dftb_control%sk_file_list)
1517 CALL section_vals_val_get(dftb_parameter, "HB_SR_PARAM", &
1518 r_val=qs_control%dftb_control%hb_sr_para)
1519 CALL section_vals_val_get(dftb_parameter, "SK_FILE", n_rep_val=n_var)
1520 ALLOCATE (qs_control%dftb_control%sk_pair_list(3, n_var))
1521 DO k = 1, n_var
1522 CALL section_vals_val_get(dftb_parameter, "SK_FILE", i_rep_val=k, &
1523 c_vals=clist)
1524 qs_control%dftb_control%sk_pair_list(1:3, k) = clist(1:3)
1525 END DO
1526 ! Dispersion type
1527 CALL section_vals_val_get(dftb_parameter, "DISPERSION_TYPE", &
1528 i_val=qs_control%dftb_control%dispersion_type)
1529 CALL section_vals_val_get(dftb_parameter, "UFF_FORCE_FIELD", &
1530 c_val=qs_control%dftb_control%uff_force_field)
1531 ! D3 Dispersion
1532 CALL section_vals_val_get(dftb_parameter, "DISPERSION_RADIUS", &
1533 r_val=qs_control%dftb_control%rcdisp)
1534 CALL section_vals_val_get(dftb_parameter, "COORDINATION_CUTOFF", &
1535 r_val=qs_control%dftb_control%epscn)
1536 CALL section_vals_val_get(dftb_parameter, "D2_EXP_PRE", &
1537 r_val=qs_control%dftb_control%exp_pre)
1538 CALL section_vals_val_get(dftb_parameter, "D2_SCALING", &
1539 r_val=qs_control%dftb_control%scaling)
1540 CALL section_vals_val_get(dftb_parameter, "D3_SCALING", r_vals=scal)
1541 qs_control%dftb_control%sd3(1) = scal(1)
1542 qs_control%dftb_control%sd3(2) = scal(2)
1543 qs_control%dftb_control%sd3(3) = scal(3)
1544 CALL section_vals_val_get(dftb_parameter, "D3BJ_SCALING", r_vals=scal)
1545 qs_control%dftb_control%sd3bj(1) = scal(1)
1546 qs_control%dftb_control%sd3bj(2) = scal(2)
1547 qs_control%dftb_control%sd3bj(3) = scal(3)
1548 qs_control%dftb_control%sd3bj(4) = scal(4)
1549 CALL section_vals_val_get(dftb_parameter, "DISPERSION_PARAMETER_FILE", &
1550 c_val=qs_control%dftb_control%dispersion_parameter_file)
1551
1552 IF (qs_control%dftb_control%dispersion) CALL cite_reference(zhechkov2005)
1553 IF (qs_control%dftb_control%self_consistent) CALL cite_reference(elstner1998)
1554 IF (qs_control%dftb_control%hb_sr_damp) CALL cite_reference(hu2007)
1555 END IF
1556
1557 ! xTB code
1558 IF (qs_control%xtb) THEN
1559 CALL section_vals_val_get(xtb_section, "GFN_TYPE", i_val=qs_control%xtb_control%gfn_type)
1560 CALL section_vals_val_get(xtb_tblite, "_SECTION_PARAMETERS_", l_val=tblite_section_active)
1561 qs_control%xtb_control%do_tblite = (qs_control%xtb_control%gfn_type == gfn_tblite)
1562 IF (qs_control%xtb_control%do_tblite) THEN
1563 IF (.NOT. tblite_section_active) THEN
1564 cpabort("XTB/GFN_TYPE TBLITE requires an XTB/TBLITE section")
1565 END IF
1566 ! The CP2K-internal GFN1 defaults are still used to initialize shared xTB fields.
1567 qs_control%xtb_control%gfn_type = gfn1xtb
1568 ELSE IF (tblite_section_active) THEN
1569 cpabort("The XTB/TBLITE section requires XTB/GFN_TYPE TBLITE")
1570 END IF
1571 CALL section_vals_val_get(xtb_section, "SCC_MIXER", &
1572 explicit=xtb_scc_mixer_explicit)
1573 CALL section_vals_val_get(xtb_section, "SCC_MIXER", &
1574 i_val=qs_control%xtb_control%tblite_scc_mixer)
1575 CALL section_vals_get(xtb_tblite_mixer, explicit=xtb_tblite_mixer_explicit)
1576 CALL read_tblite_mixer_section(xtb_tblite_mixer, &
1577 qs_control%xtb_control%tblite_mixer_iterations, &
1578 qs_control%xtb_control%tblite_mixer_memory, &
1579 qs_control%xtb_control%tblite_mixer_solver, &
1580 qs_control%xtb_control%tblite_mixer_damping, &
1581 qs_control%xtb_control%tblite_mixer_omega0, &
1582 qs_control%xtb_control%tblite_mixer_min_weight, &
1583 qs_control%xtb_control%tblite_mixer_max_weight, &
1584 qs_control%xtb_control%tblite_mixer_weight_factor, &
1585 "XTB/TBLITE_MIXER")
1586 IF (xtb_tblite_mixer_explicit) THEN
1587 CALL section_vals_val_get(xtb_tblite_mixer, "DAMPING", &
1588 explicit=qs_control%xtb_control%tblite_mixer_damping_explicit)
1589 END IF
1590 IF ((.NOT. qs_control%xtb_control%do_tblite) .AND. &
1591 qs_control%xtb_control%gfn_type == 0) THEN
1592 IF (xtb_scc_mixer_explicit .AND. &
1593 qs_control%xtb_control%tblite_scc_mixer /= tblite_scc_mixer_auto .AND. &
1594 qs_control%xtb_control%tblite_scc_mixer /= tblite_scc_mixer_none) THEN
1595 CALL cp_warn(__location__, &
1596 "XTB/SCC_MIXER is reset to NONE for CP2K-internal GFN0-xTB; "// &
1597 "GFN0-xTB has no SCC variables to mix.")
1598 END IF
1599 IF (xtb_tblite_mixer_explicit) THEN
1600 CALL cp_warn(__location__, &
1601 "XTB/TBLITE_MIXER settings are ignored for CP2K-internal GFN0-xTB; "// &
1602 "GFN0-xTB has no SCC variables to mix.")
1603 END IF
1604 qs_control%xtb_control%tblite_scc_mixer = tblite_scc_mixer_none
1605 END IF
1606 IF (qs_control%do_ls_scf) THEN
1607 IF (xtb_scc_mixer_explicit .AND. &
1608 qs_control%xtb_control%tblite_scc_mixer /= tblite_scc_mixer_none) THEN
1609 CALL cp_warn(__location__, &
1610 "XTB/SCC_MIXER is reset to NONE with QS/LS_SCF; LS_SCF optimizes "// &
1611 "the density matrix directly.")
1612 END IF
1613 IF (xtb_tblite_mixer_explicit) THEN
1614 CALL cp_warn(__location__, &
1615 "XTB/TBLITE_MIXER settings are ignored with QS/LS_SCF; LS_SCF controls "// &
1616 "the density-matrix optimization.")
1617 END IF
1618 qs_control%xtb_control%tblite_scc_mixer = tblite_scc_mixer_none
1619 END IF
1620 IF (qs_control%xtb_control%tblite_mixer_damping <= 0.0_dp) THEN
1621 cpabort("XTB/TBLITE_MIXER/DAMPING must be positive")
1622 END IF
1623 CALL section_vals_val_get(xtb_section, "DO_EWALD", explicit=explicit)
1624 IF (explicit) THEN
1625 CALL section_vals_val_get(xtb_section, "DO_EWALD", &
1626 l_val=qs_control%xtb_control%do_ewald)
1627 ELSE
1628 qs_control%xtb_control%do_ewald = (qs_control%periodicity /= 0)
1629 END IF
1630 ! Spin Polarisation
1631 CALL section_vals_val_get(xtb_section, "SPIN_POLARISATION", &
1632 l_val=qs_control%xtb_control%do_spinpol)
1633 ! vdW
1634 CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", explicit=explicit)
1635 IF (explicit) THEN
1636 CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", c_val=cval)
1637 CALL uppercase(cval)
1638 SELECT CASE (cval)
1639 CASE ("NONE")
1640 qs_control%xtb_control%vdw_type = xtb_vdw_type_none
1641 CASE ("DFTD3")
1642 qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1643 CASE ("DFTD4")
1644 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1645 CASE DEFAULT
1646 cpabort("vdW type")
1647 END SELECT
1648 ELSE
1649 SELECT CASE (qs_control%xtb_control%gfn_type)
1650 CASE (0)
1651 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1652 CASE (1)
1653 qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1654 CASE (2)
1655 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1656 cpabort("gfn2-xtb tbd")
1657 CASE DEFAULT
1658 cpabort("GFN type")
1659 END SELECT
1660 END IF
1661 !
1662 CALL section_vals_val_get(xtb_section, "STO_NG", i_val=ngauss)
1663 qs_control%xtb_control%sto_ng = ngauss
1664 CALL section_vals_val_get(xtb_section, "HYDROGEN_STO_NG", i_val=ngauss)
1665 qs_control%xtb_control%h_sto_ng = ngauss
1666 CALL section_vals_val_get(xtb_section, "STO_FLEX", explicit=explicit)
1667 IF (explicit) THEN
1668 CALL section_vals_val_get(xtb_section, "STO_FLEX", &
1669 l_val=qs_control%xtb_control%sto_flex)
1670 ELSE
1671 qs_control%xtb_control%sto_flex = .false.
1672 END IF
1673 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_PATH", &
1674 c_val=qs_control%xtb_control%parameter_file_path)
1675 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", explicit=explicit)
1676 IF (explicit) THEN
1677 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", &
1678 c_val=qs_control%xtb_control%parameter_file_name)
1679 ELSE
1680 SELECT CASE (qs_control%xtb_control%gfn_type)
1681 CASE (0)
1682 qs_control%xtb_control%parameter_file_name = "xTB0_parameters"
1683 CASE (1)
1684 qs_control%xtb_control%parameter_file_name = "xTB1_parameters"
1685 CASE (2)
1686 cpabort("gfn2-xtb tbd")
1687 CASE DEFAULT
1688 cpabort("GFN type")
1689 END SELECT
1690 END IF
1691 !
1692 CALL section_vals_val_get(xtb_parameter, "SPINPOL_PARAM_FILE_NAME", &
1693 c_val=qs_control%xtb_control%spinpol_param_file_name)
1694 ! D3 Dispersion
1695 CALL section_vals_val_get(xtb_parameter, "DISPERSION_RADIUS", &
1696 r_val=qs_control%xtb_control%rcdisp)
1697 CALL section_vals_val_get(xtb_parameter, "COORDINATION_CUTOFF", &
1698 r_val=qs_control%xtb_control%epscn)
1699 CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", explicit=explicit)
1700 IF (explicit) THEN
1701 CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", r_vals=scal)
1702 qs_control%xtb_control%s6 = scal(1)
1703 qs_control%xtb_control%s8 = scal(2)
1704 ELSE
1705 SELECT CASE (qs_control%xtb_control%gfn_type)
1706 CASE (0)
1707 qs_control%xtb_control%s6 = 1.00_dp
1708 qs_control%xtb_control%s8 = 2.85_dp
1709 CASE (1)
1710 qs_control%xtb_control%s6 = 1.00_dp
1711 qs_control%xtb_control%s8 = 2.40_dp
1712 CASE (2)
1713 cpabort("gfn2-xtb tbd")
1714 CASE DEFAULT
1715 cpabort("GFN type")
1716 END SELECT
1717 END IF
1718 CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", explicit=explicit)
1719 IF (explicit) THEN
1720 CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", r_vals=scal)
1721 qs_control%xtb_control%a1 = scal(1)
1722 qs_control%xtb_control%a2 = scal(2)
1723 ELSE
1724 SELECT CASE (qs_control%xtb_control%gfn_type)
1725 CASE (0)
1726 qs_control%xtb_control%a1 = 0.80_dp
1727 qs_control%xtb_control%a2 = 4.60_dp
1728 CASE (1)
1729 qs_control%xtb_control%a1 = 0.63_dp
1730 qs_control%xtb_control%a2 = 5.00_dp
1731 CASE (2)
1732 cpabort("gfn2-xtb tbd")
1733 CASE DEFAULT
1734 cpabort("GFN type")
1735 END SELECT
1736 END IF
1737 CALL section_vals_val_get(xtb_parameter, "DISPERSION_PARAMETER_FILE", &
1738 c_val=qs_control%xtb_control%dispersion_parameter_file)
1739 ! global parameters
1740 CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", explicit=explicit)
1741 IF (explicit) THEN
1742 CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", r_vals=scal)
1743 qs_control%xtb_control%ks = scal(1)
1744 qs_control%xtb_control%kp = scal(2)
1745 qs_control%xtb_control%kd = scal(3)
1746 qs_control%xtb_control%ksp = scal(4)
1747 qs_control%xtb_control%k2sh = scal(5)
1748 IF (qs_control%xtb_control%gfn_type == 0) THEN
1749 ! enforce ksp for gfn0
1750 qs_control%xtb_control%ksp = 0.5_dp*(scal(1) + scal(2))
1751 END IF
1752 ELSE
1753 SELECT CASE (qs_control%xtb_control%gfn_type)
1754 CASE (0)
1755 qs_control%xtb_control%ks = 2.00_dp
1756 qs_control%xtb_control%kp = 2.4868_dp
1757 qs_control%xtb_control%kd = 2.27_dp
1758 qs_control%xtb_control%ksp = 2.2434_dp
1759 qs_control%xtb_control%k2sh = 1.1241_dp
1760 CASE (1)
1761 qs_control%xtb_control%ks = 1.85_dp
1762 qs_control%xtb_control%kp = 2.25_dp
1763 qs_control%xtb_control%kd = 2.00_dp
1764 qs_control%xtb_control%ksp = 2.08_dp
1765 qs_control%xtb_control%k2sh = 2.85_dp
1766 CASE (2)
1767 cpabort("gfn2-xtb tbd")
1768 CASE DEFAULT
1769 cpabort("GFN type")
1770 END SELECT
1771 END IF
1772 CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", explicit=explicit)
1773 IF (explicit) THEN
1774 CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", r_vals=scal)
1775 qs_control%xtb_control%kg = scal(1)
1776 qs_control%xtb_control%kf = scal(2)
1777 ELSE
1778 SELECT CASE (qs_control%xtb_control%gfn_type)
1779 CASE (0)
1780 qs_control%xtb_control%kg = 2.00_dp
1781 qs_control%xtb_control%kf = 1.50_dp
1782 CASE (1)
1783 qs_control%xtb_control%kg = 2.00_dp
1784 qs_control%xtb_control%kf = 1.50_dp
1785 CASE (2)
1786 cpabort("gfn2-xtb tbd")
1787 CASE DEFAULT
1788 cpabort("GFN type")
1789 END SELECT
1790 END IF
1791 CALL section_vals_val_get(xtb_parameter, "CN_CONSTANTS", r_vals=scal)
1792 qs_control%xtb_control%kcns = scal(1)
1793 qs_control%xtb_control%kcnp = scal(2)
1794 qs_control%xtb_control%kcnd = scal(3)
1795 !
1796 CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", explicit=explicit)
1797 IF (explicit) THEN
1798 CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", r_vals=scal)
1799 SELECT CASE (qs_control%xtb_control%gfn_type)
1800 CASE (0)
1801 qs_control%xtb_control%ksen = scal(1)
1802 qs_control%xtb_control%kpen = scal(2)
1803 qs_control%xtb_control%kden = scal(3)
1804 CASE (1)
1805 qs_control%xtb_control%ken = scal(1)
1806 CASE (2)
1807 cpabort("gfn2-xtb tbd")
1808 CASE DEFAULT
1809 cpabort("GFN type")
1810 END SELECT
1811 ELSE
1812 SELECT CASE (qs_control%xtb_control%gfn_type)
1813 CASE (0)
1814 qs_control%xtb_control%ksen = 0.006_dp
1815 qs_control%xtb_control%kpen = -0.001_dp
1816 qs_control%xtb_control%kden = -0.002_dp
1817 CASE (1)
1818 qs_control%xtb_control%ken = -0.007_dp
1819 CASE (2)
1820 cpabort("gfn2-xtb tbd")
1821 CASE DEFAULT
1822 cpabort("GFN type")
1823 END SELECT
1824 END IF
1825 ! ben
1826 CALL section_vals_val_get(xtb_parameter, "BEN_CONSTANT", r_vals=scal)
1827 qs_control%xtb_control%ben = scal(1)
1828 ! enscale (hidden parameter in repulsion
1829 CALL section_vals_val_get(xtb_parameter, "ENSCALE", explicit=explicit)
1830 IF (explicit) THEN
1831 CALL section_vals_val_get(xtb_parameter, "ENSCALE", &
1832 r_val=qs_control%xtb_control%enscale)
1833 ELSE
1834 SELECT CASE (qs_control%xtb_control%gfn_type)
1835 CASE (0)
1836 qs_control%xtb_control%enscale = -0.09_dp
1837 CASE (1)
1838 qs_control%xtb_control%enscale = 0._dp
1839 CASE (2)
1840 cpabort("gfn2-xtb tbd")
1841 CASE DEFAULT
1842 cpabort("GFN type")
1843 END SELECT
1844 END IF
1845 ! XB
1846 CALL section_vals_val_get(xtb_section, "USE_HALOGEN_CORRECTION", &
1847 l_val=qs_control%xtb_control%xb_interaction)
1848 CALL section_vals_val_get(xtb_parameter, "HALOGEN_BINDING", r_vals=scal)
1849 qs_control%xtb_control%kxr = scal(1)
1850 qs_control%xtb_control%kx2 = scal(2)
1851 ! NONBONDED interactions
1852 CALL section_vals_val_get(xtb_section, "DO_NONBONDED", &
1853 l_val=qs_control%xtb_control%do_nonbonded)
1854 CALL section_vals_get(nonbonded_section, explicit=explicit)
1855 IF (explicit .AND. qs_control%xtb_control%do_nonbonded) THEN
1856 CALL section_vals_get(genpot_section, explicit=explicit, n_repetition=ngp)
1857 IF (explicit) THEN
1858 CALL pair_potential_reallocate(qs_control%xtb_control%nonbonded, 1, ngp, gp=.true.)
1859 CALL read_gp_section(qs_control%xtb_control%nonbonded, genpot_section, 0)
1860 END IF
1861 END IF !nonbonded
1862 CALL section_vals_val_get(xtb_section, "EPS_PAIRPOTENTIAL", &
1863 r_val=qs_control%xtb_control%eps_pair)
1864 ! SR Coulomb
1865 CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_CUT", r_vals=scal)
1866 qs_control%xtb_control%coulomb_sr_cut = scal(1)
1867 CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_EPS", r_vals=scal)
1868 qs_control%xtb_control%coulomb_sr_eps = scal(1)
1869 ! XB_radius
1870 CALL section_vals_val_get(xtb_parameter, "XB_RADIUS", r_val=qs_control%xtb_control%xb_radius)
1871 ! Kab
1872 CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", n_rep_val=n_rep)
1873 ! Coulomb
1874 SELECT CASE (qs_control%xtb_control%gfn_type)
1875 CASE (0)
1876 qs_control%xtb_control%coulomb_interaction = .false.
1877 qs_control%xtb_control%coulomb_lr = .false.
1878 qs_control%xtb_control%tb3_interaction = .false.
1879 qs_control%xtb_control%check_atomic_charges = .false.
1880 CALL section_vals_val_get(xtb_section, "VARIATIONAL_DIPOLE", &
1881 l_val=qs_control%xtb_control%var_dipole)
1882 CASE (1)
1883 ! For debugging purposes
1884 CALL section_vals_val_get(xtb_section, "COULOMB_INTERACTION", &
1885 l_val=qs_control%xtb_control%coulomb_interaction)
1886 CALL section_vals_val_get(xtb_section, "COULOMB_LR", &
1887 l_val=qs_control%xtb_control%coulomb_lr)
1888 CALL section_vals_val_get(xtb_section, "TB3_INTERACTION", &
1889 l_val=qs_control%xtb_control%tb3_interaction)
1890 ! Check for bad atomic charges
1891 CALL section_vals_val_get(xtb_section, "CHECK_ATOMIC_CHARGES", &
1892 l_val=qs_control%xtb_control%check_atomic_charges)
1893 qs_control%xtb_control%var_dipole = .false.
1894 CASE (2)
1895 cpabort("gfn2-xtb tbd")
1896 CASE DEFAULT
1897 cpabort("GFN type")
1898 END SELECT
1899 qs_control%xtb_control%kab_nval = n_rep
1900 IF (n_rep > 0) THEN
1901 ALLOCATE (qs_control%xtb_control%kab_param(3, n_rep))
1902 ALLOCATE (qs_control%xtb_control%kab_types(2, n_rep))
1903 ALLOCATE (qs_control%xtb_control%kab_vals(n_rep))
1904 DO j = 1, n_rep
1905 CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", i_rep_val=j, c_vals=clist)
1906 qs_control%xtb_control%kab_param(1, j) = clist(1)
1907 CALL get_ptable_info(clist(1) (1:2), &
1908 ielement=qs_control%xtb_control%kab_types(1, j))
1909 qs_control%xtb_control%kab_param(2, j) = clist(2)
1910 CALL get_ptable_info(clist(2) (1:2), &
1911 ielement=qs_control%xtb_control%kab_types(2, j))
1912 qs_control%xtb_control%kab_param(3, j) = clist(3)
1913 READ (clist(3), '(F10.0)') qs_control%xtb_control%kab_vals(j)
1914 END DO
1915 END IF
1916
1917 ! Spin Polarisation
1918 CALL section_vals_val_get(xtb_parameter, "SPIN_POL_PARAM", n_rep_val=n_rep)
1919 IF (n_rep > 0) THEN
1920 ALLOCATE (qs_control%xtb_control%spinpol_type(n_rep))
1921 ALLOCATE (qs_control%xtb_control%spinpol_vals(6, n_rep))
1922 DO j = 1, n_rep
1923 CALL section_vals_val_get(xtb_parameter, "SPIN_POL_PARAM", i_rep_val=j, c_vals=clist)
1924 READ (clist(1), '(A)') cval
1925 element_symbol = adjustl(trim(cval))
1926 CALL get_ptable_info(element_symbol, znum)
1927 qs_control%xtb_control%spinpol_type(j) = znum
1928 READ (clist(2), '(F20.8)') qs_control%xtb_control%spinpol_vals(1, j)
1929 READ (clist(3), '(F20.8)') qs_control%xtb_control%spinpol_vals(2, j)
1930 READ (clist(4), '(F20.8)') qs_control%xtb_control%spinpol_vals(3, j)
1931 READ (clist(5), '(F20.8)') qs_control%xtb_control%spinpol_vals(4, j)
1932 READ (clist(6), '(F20.8)') qs_control%xtb_control%spinpol_vals(5, j)
1933 READ (clist(7), '(F20.8)') qs_control%xtb_control%spinpol_vals(6, j)
1934 END DO
1935 END IF
1936
1937 IF (qs_control%xtb_control%gfn_type == 0) THEN
1938 CALL section_vals_val_get(xtb_parameter, "SRB_PARAMETER", r_vals=scal)
1939 qs_control%xtb_control%ksrb = scal(1)
1940 qs_control%xtb_control%esrb = scal(2)
1941 qs_control%xtb_control%gscal = scal(3)
1942 qs_control%xtb_control%c1srb = scal(4)
1943 qs_control%xtb_control%c2srb = scal(5)
1944 qs_control%xtb_control%shift = scal(6)
1945 END IF
1946
1947 CALL section_vals_val_get(xtb_section, "EN_SHIFT_TYPE", c_val=cval)
1948 CALL uppercase(cval)
1949 SELECT CASE (trim(cval))
1950 CASE ("SELECT")
1951 qs_control%xtb_control%enshift_type = 0
1952 CASE ("MOLECULE")
1953 qs_control%xtb_control%enshift_type = 1
1954 CASE ("CRYSTAL")
1955 qs_control%xtb_control%enshift_type = 2
1956 CASE DEFAULT
1957 cpabort("Unknown value for EN_SHIFT_TYPE")
1958 END SELECT
1959
1960 ! EEQ solver params
1961 CALL read_eeq_param(eeq_section, qs_control%xtb_control%eeq_sparam)
1962 END IF
1963
1964 ! Optimize LRI basis set
1965 CALL section_vals_get(lri_optbas_section, explicit=qs_control%lri_optbas)
1966
1967 ! Use tblite if selected through XTB/GFN_TYPE TBLITE.
1968 IF (qs_control%xtb_control%do_tblite) THEN
1969 CALL section_vals_val_get(xtb_tblite, "METHOD", &
1970 i_val=qs_control%xtb_control%tblite_method)
1971 CALL section_vals_val_get(xtb_tblite, "PARAM", &
1972 c_val=qs_control%xtb_control%tblite_param_file)
1973 CALL section_vals_val_get(xtb_tblite, "ACCURACY", &
1974 r_val=qs_control%xtb_control%tblite_accuracy)
1975 IF (qs_control%xtb_control%tblite_accuracy <= 0.0_dp) THEN
1976 cpabort("XTB/TBLITE/ACCURACY must be positive")
1977 END IF
1978 IF (qs_control%xtb_control%tblite_mixer_damping <= 0.0_dp) THEN
1979 cpabort("XTB/TBLITE_MIXER/DAMPING must be positive")
1980 END IF
1981 CALL section_vals_val_get(xtb_tblite, "REFERENCE_CLI", l_val=tblite_reference_cli)
1982 CALL section_vals_get(xtb_tblite_ref_cli, explicit=tblite_reference_cli_section)
1983 IF (tblite_reference_cli .AND. (.NOT. tblite_reference_cli_section)) THEN
1984 cpabort("XTB/TBLITE/REFERENCE_CLI keyword requires an XTB/TBLITE/REFERENCE_CLI section")
1985 END IF
1986 IF (tblite_reference_cli .OR. tblite_reference_cli_section) THEN
1987 CALL read_xtb_reference_cli_section(xtb_tblite_ref_cli, qs_control%xtb_control%reference_cli, cell)
1988 qs_control%xtb_control%reference_cli%enabled = .true.
1989 END IF
1990 CALL cite_reference(katbashev2025)
1991 ! tblite handles periodic long-range terms internally from the CP2K cell periodicity.
1992 ! Keep xtb_control%do_ewald as read above from XTB/DO_EWALD or SUBSYS/CELL/PERIODIC,
1993 ! matching the DFTB and CP2K-internal xTB setup.
1994 END IF
1995
1996 CALL timestop(handle)
1997 END SUBROUTINE read_qs_section
1998
1999! **************************************************************************************************
2000!> \brief Read a TBLITE_MIXER section.
2001!> \param mixer_section input section
2002!> \param iterations tblite SCC iteration limit
2003!> \param memory Broyden history length
2004!> \param solver native tblite electronic solver id
2005!> \param damping mixer damping parameter
2006!> \param omega0 Broyden regularization weight
2007!> \param min_weight minimum dynamic Broyden weight
2008!> \param max_weight maximum dynamic Broyden weight
2009!> \param weight_factor residual-to-weight scaling factor
2010!> \param section_name diagnostic section name
2011! **************************************************************************************************
2012 SUBROUTINE read_tblite_mixer_section(mixer_section, iterations, memory, solver, damping, omega0, min_weight, &
2013 max_weight, weight_factor, section_name)
2014 TYPE(section_vals_type), POINTER :: mixer_section
2015 INTEGER, INTENT(INOUT) :: iterations, memory, solver
2016 REAL(kind=dp), INTENT(INOUT) :: damping, omega0, min_weight, max_weight, &
2017 weight_factor
2018 CHARACTER(LEN=*), INTENT(IN) :: section_name
2019
2020 LOGICAL :: explicit, memory_explicit
2021
2022 CALL section_vals_get(mixer_section, explicit=explicit)
2023 IF (.NOT. explicit) RETURN
2024
2025 CALL section_vals_val_get(mixer_section, "ITERATIONS", i_val=iterations)
2026 CALL section_vals_val_get(mixer_section, "MEMORY", explicit=memory_explicit)
2027 IF (memory_explicit) CALL section_vals_val_get(mixer_section, "MEMORY", i_val=memory)
2028 IF (.NOT. memory_explicit .OR. memory == tblite_mixer_memory_inherit) THEN
2029 memory = iterations
2030 END IF
2031 CALL section_vals_val_get(mixer_section, "SOLVER", i_val=solver)
2032 CALL section_vals_val_get(mixer_section, "DAMPING", r_val=damping)
2033 CALL section_vals_val_get(mixer_section, "OMEGA0", r_val=omega0)
2034 CALL section_vals_val_get(mixer_section, "MIN_WEIGHT", r_val=min_weight)
2035 CALL section_vals_val_get(mixer_section, "MAX_WEIGHT", r_val=max_weight)
2036 CALL section_vals_val_get(mixer_section, "WEIGHT_FACTOR", r_val=weight_factor)
2037
2038 IF (iterations < 1) cpabort(trim(section_name)//"/ITERATIONS must be positive")
2039 IF (memory < 1) cpabort(trim(section_name)//"/MEMORY must be positive")
2040 SELECT CASE (solver)
2041 CASE (tblite_solver_gvd, tblite_solver_gvr)
2042 CASE DEFAULT
2043 cpabort(trim(section_name)//"/SOLVER must be GVD or GVR")
2044 END SELECT
2045 IF (damping <= 0.0_dp) cpabort(trim(section_name)//"/DAMPING must be positive")
2046 IF (omega0 <= 0.0_dp) cpabort(trim(section_name)//"/OMEGA0 must be positive")
2047 IF (min_weight <= 0.0_dp) cpabort(trim(section_name)//"/MIN_WEIGHT must be positive")
2048 IF (max_weight <= 0.0_dp) cpabort(trim(section_name)//"/MAX_WEIGHT must be positive")
2049 IF (max_weight < min_weight) THEN
2050 cpabort(trim(section_name)//"/MAX_WEIGHT must not be smaller than MIN_WEIGHT")
2051 END IF
2052 IF (weight_factor <= 0.0_dp) cpabort(trim(section_name)//"/WEIGHT_FACTOR must be positive")
2053
2054 END SUBROUTINE read_tblite_mixer_section
2055
2056! **************************************************************************************************
2057!> \brief Read native tblite CLI reference options.
2058!> \param ref_cli_section input section
2059!> \param ref_cli reference CLI control data
2060!> \param cell optional cell used to transform Cartesian input vectors
2061! **************************************************************************************************
2062 SUBROUTINE read_xtb_reference_cli_section(ref_cli_section, ref_cli, cell)
2063 TYPE(section_vals_type), POINTER :: ref_cli_section
2064 TYPE(xtb_reference_cli_type), INTENT(INOUT) :: ref_cli
2065 TYPE(cell_type), OPTIONAL, POINTER :: cell
2066
2067 REAL(kind=dp), DIMENSION(:), POINTER :: efield
2068 TYPE(section_vals_type), POINTER :: fit_section, guess_section, &
2069 param_section, solvation_section, &
2070 tagdiff_section
2071
2072 CALL section_vals_val_get(ref_cli_section, "_SECTION_PARAMETERS_", l_val=ref_cli%enabled)
2073 CALL section_vals_val_get(ref_cli_section, "PROGRAM_NAME", c_val=ref_cli%program_name)
2074 CALL section_vals_val_get(ref_cli_section, "GUESS", i_val=ref_cli%guess)
2075 CALL section_vals_val_get(ref_cli_section, "WORK_DIRECTORY", c_val=ref_cli%work_directory)
2076 CALL section_vals_val_get(ref_cli_section, "PREFIX", c_val=ref_cli%prefix)
2077 CALL section_vals_val_get(ref_cli_section, "INPUT_FORMAT", c_val=ref_cli%input_format)
2078 CALL section_vals_val_get(ref_cli_section, "RESTART", c_val=ref_cli%restart_file)
2079 CALL section_vals_val_get(ref_cli_section, "GRAD", c_val=ref_cli%grad_file)
2080 CALL section_vals_val_get(ref_cli_section, "JSON", c_val=ref_cli%json_file)
2081 CALL section_vals_val_get(ref_cli_section, "POST_PROCESSING", c_val=ref_cli%post_processing)
2082 CALL section_vals_val_get(ref_cli_section, "POST_PROCESSING_OUTPUT", &
2083 c_val=ref_cli%post_processing_output_file)
2084 CALL section_vals_val_get(ref_cli_section, "EFIELD", explicit=ref_cli%efield_active)
2085 IF (ref_cli%efield_active) THEN
2086 NULLIFY (efield)
2087 CALL section_vals_val_get(ref_cli_section, "EFIELD", r_vals=efield)
2088 ref_cli%efield = efield(1:3)
2089 IF (PRESENT(cell)) THEN
2090 IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, ref_cli%efield)
2091 END IF
2092 END IF
2093 solvation_section => section_vals_get_subs_vals(ref_cli_section, "IMPLICIT_SOLVATION")
2094 CALL section_vals_get(solvation_section, explicit=ref_cli%solvation_active)
2095 IF (ref_cli%solvation_active) THEN
2096 CALL section_vals_val_get(solvation_section, "MODEL", i_val=ref_cli%solvation_model)
2097 CALL section_vals_val_get(solvation_section, "SOLVENT", c_val=ref_cli%solvation_solvent)
2098 CALL section_vals_val_get(solvation_section, "BORN_KERNEL", i_val=ref_cli%solvation_born_kernel)
2099 CALL section_vals_val_get(solvation_section, "SOLUTION_STATE", i_val=ref_cli%solvation_state)
2100 IF (len_trim(ref_cli%solvation_solvent) == 0) THEN
2101 cpabort("REFERENCE_CLI implicit solvation needs SOLVENT")
2102 END IF
2103 IF (ref_cli%solvation_model == tblite_cli_solvation_cpcm .AND. &
2104 ref_cli%solvation_born_kernel /= tblite_cli_born_kernel_auto) THEN
2105 cpabort("BORN_KERNEL is invalid with MODEL CPCM")
2106 END IF
2107 IF (ref_cli%solvation_state /= tblite_cli_solution_state_gsolv) THEN
2108 SELECT CASE (ref_cli%solvation_model)
2109 CASE (tblite_cli_solvation_alpb, tblite_cli_solvation_gbsa)
2110 ! Native tblite supports solution-state shifts for parametrized named-solvent ALPB/GBSA.
2111 CASE (tblite_cli_solvation_gbe, tblite_cli_solvation_gb, tblite_cli_solvation_cpcm)
2112 cpabort("SOLUTION_STATE is valid only for ALPB/GBSA")
2113 END SELECT
2114 END IF
2115 END IF
2116 CALL section_vals_val_get(ref_cli_section, "ELECTRONIC_TEMPERATURE_GUESS", &
2117 r_val=ref_cli%electronic_temperature_guess)
2118 IF (ref_cli%electronic_temperature_guess < 0.0_dp) THEN
2119 cpabort("XTB/TBLITE/REFERENCE_CLI/ELECTRONIC_TEMPERATURE_GUESS must not be negative")
2120 END IF
2121 IF (ref_cli%electronic_temperature_guess > 0.0_dp .AND. ref_cli%guess /= tblite_guess_ceh) THEN
2122 cpabort("XTB/TBLITE/REFERENCE_CLI/ELECTRONIC_TEMPERATURE_GUESS requires GUESS CEH")
2123 END IF
2124 guess_section => section_vals_get_subs_vals(ref_cli_section, "GUESS_CLI")
2125 CALL section_vals_get(guess_section, explicit=ref_cli%guess_cli%enabled)
2126 IF (ref_cli%guess_cli%enabled) THEN
2127 CALL section_vals_val_get(guess_section, "METHOD", i_val=ref_cli%guess_cli%method)
2128 CALL section_vals_val_get(guess_section, "ELECTRONIC_TEMPERATURE_GUESS", &
2129 r_val=ref_cli%guess_cli%electronic_temperature_guess)
2130 IF (ref_cli%guess_cli%electronic_temperature_guess < 0.0_dp) THEN
2131 cpabort("REFERENCE_CLI/GUESS_CLI/ELECTRONIC_TEMPERATURE_GUESS must not be negative")
2132 END IF
2133 CALL section_vals_val_get(guess_section, "SOLVER", i_val=ref_cli%guess_cli%solver)
2134 CALL section_vals_val_get(guess_section, "EFIELD", explicit=ref_cli%guess_cli%efield_active)
2135 IF (ref_cli%guess_cli%efield_active) THEN
2136 NULLIFY (efield)
2137 CALL section_vals_val_get(guess_section, "EFIELD", r_vals=efield)
2138 ref_cli%guess_cli%efield = efield(1:3)
2139 IF (PRESENT(cell)) THEN
2140 IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, ref_cli%guess_cli%efield)
2141 END IF
2142 END IF
2143 CALL section_vals_val_get(guess_section, "GRAD", l_val=ref_cli%guess_cli%grad)
2144 CALL section_vals_val_get(guess_section, "JSON", c_val=ref_cli%guess_cli%json_file)
2145 CALL section_vals_val_get(guess_section, "INPUT_FORMAT", c_val=ref_cli%guess_cli%input_format)
2146 CALL section_vals_val_get(guess_section, "INPUT_FILE", c_val=ref_cli%guess_cli%input_file)
2147 END IF
2148 param_section => section_vals_get_subs_vals(ref_cli_section, "PARAM_CLI")
2149 CALL section_vals_get(param_section, explicit=ref_cli%param_cli%enabled)
2150 IF (ref_cli%param_cli%enabled) THEN
2151 CALL section_vals_val_get(param_section, "METHOD", explicit=ref_cli%param_cli%method_explicit, &
2152 i_val=ref_cli%param_cli%method)
2153 CALL section_vals_val_get(param_section, "OUTPUT", c_val=ref_cli%param_cli%output_file)
2154 CALL section_vals_val_get(param_section, "INPUT_FILE", c_val=ref_cli%param_cli%input_file)
2155 END IF
2156 fit_section => section_vals_get_subs_vals(ref_cli_section, "FIT_CLI")
2157 CALL section_vals_get(fit_section, explicit=ref_cli%fit_cli%enabled)
2158 IF (ref_cli%fit_cli%enabled) THEN
2159 CALL section_vals_val_get(fit_section, "PARAM_FILE", c_val=ref_cli%fit_cli%param_file)
2160 CALL section_vals_val_get(fit_section, "INPUT_FILE", c_val=ref_cli%fit_cli%input_file)
2161 CALL section_vals_val_get(fit_section, "DRY_RUN", l_val=ref_cli%fit_cli%dry_run)
2162 CALL section_vals_val_get(fit_section, "COPY", c_val=ref_cli%fit_cli%copy_file)
2163 IF (len_trim(ref_cli%fit_cli%param_file) == 0) THEN
2164 cpabort("XTB/TBLITE/REFERENCE_CLI/FIT_CLI needs PARAM_FILE")
2165 END IF
2166 IF (len_trim(ref_cli%fit_cli%input_file) == 0) THEN
2167 cpabort("XTB/TBLITE/REFERENCE_CLI/FIT_CLI needs INPUT_FILE")
2168 END IF
2169 END IF
2170 tagdiff_section => section_vals_get_subs_vals(ref_cli_section, "TAGDIFF_CLI")
2171 CALL section_vals_get(tagdiff_section, explicit=ref_cli%tagdiff_cli%enabled)
2172 IF (ref_cli%tagdiff_cli%enabled) THEN
2173 CALL section_vals_val_get(tagdiff_section, "ACTUAL", c_val=ref_cli%tagdiff_cli%actual_file)
2174 CALL section_vals_val_get(tagdiff_section, "REFERENCE", c_val=ref_cli%tagdiff_cli%reference_file)
2175 CALL section_vals_val_get(tagdiff_section, "FIT", l_val=ref_cli%tagdiff_cli%fit)
2176 IF (len_trim(ref_cli%tagdiff_cli%actual_file) == 0) THEN
2177 cpabort("XTB/TBLITE/REFERENCE_CLI/TAGDIFF_CLI needs ACTUAL")
2178 END IF
2179 IF (len_trim(ref_cli%tagdiff_cli%reference_file) == 0) THEN
2180 cpabort("XTB/TBLITE/REFERENCE_CLI/TAGDIFF_CLI needs REFERENCE")
2181 END IF
2182 END IF
2183 CALL section_vals_val_get(ref_cli_section, "KEEP_FILES", l_val=ref_cli%keep_files)
2184 CALL section_vals_val_get(ref_cli_section, "ERROR_LIMIT", r_val=ref_cli%error_limit)
2185 CALL section_vals_val_get(ref_cli_section, "STOP_ON_ERROR", l_val=ref_cli%stop_on_error)
2186 CALL section_vals_val_get(ref_cli_section, "CHECK_ENERGY", l_val=ref_cli%check_energy)
2187 CALL section_vals_val_get(ref_cli_section, "CHECK_FORCES", l_val=ref_cli%check_forces)
2188 CALL section_vals_val_get(ref_cli_section, "CHECK_VIRIAL", l_val=ref_cli%check_virial)
2189
2190 END SUBROUTINE read_xtb_reference_cli_section
2191
2192! **************************************************************************************************
2193!> \brief Read TDDFPT-related input parameters.
2194!> \param t_control TDDFPT control parameters
2195!> \param t_section TDDFPT input section
2196!> \param qs_control Quickstep control parameters
2197! **************************************************************************************************
2198 SUBROUTINE read_tddfpt2_control(t_control, t_section, qs_control)
2199 TYPE(tddfpt2_control_type), POINTER :: t_control
2200 TYPE(section_vals_type), POINTER :: t_section
2201 TYPE(qs_control_type), POINTER :: qs_control
2202
2203 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_tddfpt2_control'
2204
2205 CHARACTER(LEN=default_string_length), &
2206 DIMENSION(:), POINTER :: tmpstringlist
2207 INTEGER :: handle, irep, isize, nrep
2208 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
2209 LOGICAL :: do_ewald, do_exchange, expl, explicit, &
2210 multigrid_set
2211 REAL(kind=dp) :: filter, fval, hfx
2212 TYPE(section_vals_type), POINTER :: dipole_section, mgrid_section, &
2213 soc_section, stda_section, xc_func, &
2214 xc_section
2215
2216 CALL timeset(routinen, handle)
2217
2218 CALL section_vals_val_get(t_section, "_SECTION_PARAMETERS_", l_val=t_control%enabled)
2219
2220 CALL section_vals_val_get(t_section, "NSTATES", i_val=t_control%nstates)
2221 CALL section_vals_val_get(t_section, "MAX_ITER", i_val=t_control%niters)
2222 CALL section_vals_val_get(t_section, "MAX_KV", i_val=t_control%nkvs)
2223 CALL section_vals_val_get(t_section, "NLUMO", i_val=t_control%nlumo)
2224 CALL section_vals_val_get(t_section, "NPROC_STATE", i_val=t_control%nprocs)
2225 CALL section_vals_val_get(t_section, "KERNEL", i_val=t_control%kernel)
2226 CALL section_vals_val_get(t_section, "SPINFLIP", i_val=t_control%spinflip)
2227 CALL section_vals_val_get(t_section, "OE_CORR", i_val=t_control%oe_corr)
2228 CALL section_vals_val_get(t_section, "EV_SHIFT", r_val=t_control%ev_shift)
2229 CALL section_vals_val_get(t_section, "EOS_SHIFT", r_val=t_control%eos_shift)
2230
2231 CALL section_vals_val_get(t_section, "CONVERGENCE", r_val=t_control%conv)
2232 CALL section_vals_val_get(t_section, "MIN_AMPLITUDE", r_val=t_control%min_excitation_amplitude)
2233 CALL section_vals_val_get(t_section, "ORTHOGONAL_EPS", r_val=t_control%orthogonal_eps)
2234
2235 CALL section_vals_val_get(t_section, "RESTART", l_val=t_control%is_restart)
2236 CALL section_vals_val_get(t_section, "RKS_TRIPLETS", l_val=t_control%rks_triplets)
2237 CALL section_vals_val_get(t_section, "DO_LRIGPW", l_val=t_control%do_lrigpw)
2238 CALL section_vals_val_get(t_section, "DO_SMEARING", l_val=t_control%do_smearing)
2239 CALL section_vals_val_get(t_section, "DO_BSE", l_val=t_control%do_bse)
2240 CALL section_vals_val_get(t_section, "DO_BSE_W_ONLY", l_val=t_control%do_bse_w_only)
2241 CALL section_vals_val_get(t_section, "DO_BSE_GW_ONLY", l_val=t_control%do_bse_gw_only)
2242 CALL section_vals_val_get(t_section, "ADMM_KERNEL_CORRECTION_SYMMETRIC", l_val=t_control%admm_symm)
2243 CALL section_vals_val_get(t_section, "ADMM_KERNEL_XC_CORRECTION", l_val=t_control%admm_xc_correction)
2244 CALL section_vals_val_get(t_section, "EXCITON_DESCRIPTORS", l_val=t_control%do_exciton_descriptors)
2245 CALL section_vals_val_get(t_section, "DIRECTIONAL_EXCITON_DESCRIPTORS", l_val=t_control%do_directional_exciton_descriptors)
2246 CALL section_vals_val_get(t_section, "DIRECTIONAL_EXCITON_CROSSCORRELATION", &
2247 l_val=t_control%do_directional_exciton_crosscorrelation, explicit=explicit)
2248 IF (explicit .AND. t_control%do_directional_exciton_crosscorrelation .AND. &
2249 .NOT. t_control%do_directional_exciton_descriptors) THEN
2250 CALL cp_warn(__location__, &
2251 "DIRECTIONAL_EXCITON_CROSSCORRELATION has no effect without DIRECTIONAL_EXCITON_DESCRIPTORS.")
2252 END IF
2253
2254 ! read automatically generated auxiliary basis for LRI
2255 CALL section_vals_val_get(t_section, "AUTO_BASIS", n_rep_val=nrep)
2256 DO irep = 1, nrep
2257 CALL section_vals_val_get(t_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
2258 IF (SIZE(tmpstringlist) == 2) THEN
2259 CALL uppercase(tmpstringlist(2))
2260 SELECT CASE (tmpstringlist(2))
2261 CASE ("X")
2262 SELECT CASE (tmpstringlist(1))
2263 CASE ("X")
2264 ! Do nothing
2265 CASE DEFAULT
2266 CALL cp_abort(__location__, &
2267 "AUTO_BASIS: the size <X> is invalid for the "// &
2268 "type <"//trim(adjustl(tmpstringlist(1)))//">; "// &
2269 "use one of SMALL, MEDIUM, LARGE, HUGE for "// &
2270 "the size. The syntax AUTO_BASIS X X is a "// &
2271 "reserved case for using NO automatically "// &
2272 "generated basis sets.")
2273 END SELECT
2274 CASE ("SMALL")
2275 isize = 0
2276 CASE ("MEDIUM")
2277 isize = 1
2278 CASE ("LARGE")
2279 isize = 2
2280 CASE ("HUGE")
2281 isize = 3
2282 CASE DEFAULT
2283 cpabort("Unknown basis size in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
2284 END SELECT
2285 !
2286 SELECT CASE (tmpstringlist(1))
2287 CASE ("X")
2288 CASE ("P_LRI_AUX")
2289 t_control%auto_basis_p_lri_aux = isize
2290 CASE DEFAULT
2291 cpabort("Unknown basis type in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
2292 END SELECT
2293 ELSE
2294 CALL cp_abort(__location__, &
2295 "AUTO_BASIS keyword in &PROPERTIES &TDDFT section has a wrong number of arguments.")
2296 END IF
2297 END DO
2298
2299 IF (t_control%conv < 0) THEN
2300 t_control%conv = abs(t_control%conv)
2301 END IF
2302
2303 ! DIPOLE_MOMENTS subsection
2304 dipole_section => section_vals_get_subs_vals(t_section, "DIPOLE_MOMENTS")
2305 CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", explicit=explicit)
2306 IF (explicit) THEN
2307 CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", i_val=t_control%dipole_form)
2308 ELSE
2309 t_control%dipole_form = 0
2310 END IF
2311 CALL section_vals_val_get(dipole_section, "REFERENCE", i_val=t_control%dipole_reference)
2312 CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", explicit=explicit)
2313 IF (explicit) THEN
2314 CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", r_vals=t_control%dipole_ref_point)
2315 ELSE
2316 NULLIFY (t_control%dipole_ref_point)
2317 IF (t_control%dipole_form == tddfpt_dipole_length .AND. t_control%dipole_reference == use_mom_ref_user) THEN
2318 cpabort("User-defined reference point should be given explicitly")
2319 END IF
2320 END IF
2321
2322 !SOC subsection
2323 soc_section => section_vals_get_subs_vals(t_section, "SOC")
2324 CALL section_vals_get(soc_section, explicit=explicit)
2325 IF (explicit) THEN
2326 t_control%do_soc = .true.
2327 END IF
2328
2329 ! MGRID subsection
2330 mgrid_section => section_vals_get_subs_vals(t_section, "MGRID")
2331 CALL section_vals_get(mgrid_section, explicit=t_control%mgrid_is_explicit)
2332
2333 IF (t_control%mgrid_is_explicit) THEN
2334 CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=t_control%mgrid_ngrids, explicit=explicit)
2335 IF (.NOT. explicit) t_control%mgrid_ngrids = SIZE(qs_control%e_cutoff)
2336
2337 CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=t_control%mgrid_cutoff, explicit=explicit)
2338 IF (.NOT. explicit) t_control%mgrid_cutoff = qs_control%cutoff
2339
2340 CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", &
2341 r_val=t_control%mgrid_progression_factor, explicit=explicit)
2342 IF (explicit) THEN
2343 IF (t_control%mgrid_progression_factor <= 1.0_dp) THEN
2344 CALL cp_abort(__location__, &
2345 "Progression factor should be greater then 1.0 to ensure multi-grid ordering")
2346 END IF
2347 ELSE
2348 t_control%mgrid_progression_factor = qs_control%progression_factor
2349 END IF
2350
2351 CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=t_control%mgrid_commensurate_mgrids, explicit=explicit)
2352 IF (.NOT. explicit) t_control%mgrid_commensurate_mgrids = qs_control%commensurate_mgrids
2353 IF (t_control%mgrid_commensurate_mgrids) THEN
2354 IF (explicit) THEN
2355 t_control%mgrid_progression_factor = 4.0_dp
2356 ELSE
2357 t_control%mgrid_progression_factor = qs_control%progression_factor
2358 END IF
2359 END IF
2360
2361 CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=t_control%mgrid_relative_cutoff, explicit=explicit)
2362 IF (.NOT. explicit) t_control%mgrid_relative_cutoff = qs_control%relative_cutoff
2363
2364 CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set, explicit=explicit)
2365 IF (.NOT. explicit) multigrid_set = .false.
2366 IF (multigrid_set) THEN
2367 CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=t_control%mgrid_e_cutoff)
2368 ELSE
2369 NULLIFY (t_control%mgrid_e_cutoff)
2370 END IF
2371
2372 CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=t_control%mgrid_realspace_mgrids, explicit=explicit)
2373 IF (.NOT. explicit) t_control%mgrid_realspace_mgrids = qs_control%realspace_mgrids
2374
2375 CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
2376 l_val=t_control%mgrid_skip_load_balance, explicit=explicit)
2377 IF (.NOT. explicit) t_control%mgrid_skip_load_balance = qs_control%skip_load_balance_distributed
2378
2379 IF (ASSOCIATED(t_control%mgrid_e_cutoff)) THEN
2380 IF (SIZE(t_control%mgrid_e_cutoff) /= t_control%mgrid_ngrids) THEN
2381 cpabort("Inconsistent values for number of multi-grids")
2382 END IF
2383
2384 ! sort multi-grids in descending order according to their cutoff values
2385 t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
2386 ALLOCATE (inds(t_control%mgrid_ngrids))
2387 CALL sort(t_control%mgrid_e_cutoff, t_control%mgrid_ngrids, inds)
2388 DEALLOCATE (inds)
2389 t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
2390 END IF
2391 END IF
2392
2393 ! expand XC subsection (if given explicitly)
2394 xc_section => section_vals_get_subs_vals(t_section, "XC")
2395 xc_func => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
2396 CALL section_vals_get(xc_func, explicit=explicit)
2397 IF (explicit) THEN
2398 CALL xc_functionals_expand(xc_func, xc_section)
2399 END IF
2400
2401 ! sTDA subsection
2402 stda_section => section_vals_get_subs_vals(t_section, "STDA")
2403 IF (t_control%kernel == tddfpt_kernel_stda) THEN
2404 t_control%stda_control%hfx_fraction = 0.0_dp
2405 t_control%stda_control%do_exchange = .true.
2406 t_control%stda_control%eps_td_filter = 1.e-10_dp
2407 t_control%stda_control%mn_alpha = -99.0_dp
2408 t_control%stda_control%mn_beta = -99.0_dp
2409 ! set default for Ewald method (on/off) dependent on periodicity
2410 SELECT CASE (qs_control%periodicity)
2411 CASE (0)
2412 t_control%stda_control%do_ewald = .false.
2413 CASE (1)
2414 t_control%stda_control%do_ewald = .true.
2415 CASE (2)
2416 t_control%stda_control%do_ewald = .true.
2417 CASE (3)
2418 t_control%stda_control%do_ewald = .true.
2419 CASE DEFAULT
2420 cpabort("Illegal value for periodiciy")
2421 END SELECT
2422 CALL section_vals_get(stda_section, explicit=explicit)
2423 IF (explicit) THEN
2424 CALL section_vals_val_get(stda_section, "HFX_FRACTION", r_val=hfx, explicit=expl)
2425 IF (expl) t_control%stda_control%hfx_fraction = hfx
2426 CALL section_vals_val_get(stda_section, "EPS_TD_FILTER", r_val=filter, explicit=expl)
2427 IF (expl) t_control%stda_control%eps_td_filter = filter
2428 CALL section_vals_val_get(stda_section, "DO_EWALD", l_val=do_ewald, explicit=expl)
2429 IF (expl) t_control%stda_control%do_ewald = do_ewald
2430 CALL section_vals_val_get(stda_section, "DO_EXCHANGE", l_val=do_exchange, explicit=expl)
2431 IF (expl) t_control%stda_control%do_exchange = do_exchange
2432 CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_CEXP", r_val=fval)
2433 t_control%stda_control%mn_alpha = fval
2434 CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_XEXP", r_val=fval)
2435 t_control%stda_control%mn_beta = fval
2436 END IF
2437 CALL section_vals_val_get(stda_section, "COULOMB_SR_CUT", r_val=fval)
2438 t_control%stda_control%coulomb_sr_cut = fval
2439 CALL section_vals_val_get(stda_section, "COULOMB_SR_EPS", r_val=fval)
2440 t_control%stda_control%coulomb_sr_eps = fval
2441 END IF
2442
2443 CALL timestop(handle)
2444 END SUBROUTINE read_tddfpt2_control
2445
2446! **************************************************************************************************
2447!> \brief Write the DFT control parameters to the output unit.
2448!> \param dft_control ...
2449!> \param dft_section ...
2450! **************************************************************************************************
2451 SUBROUTINE write_dft_control(dft_control, dft_section)
2452 TYPE(dft_control_type), POINTER :: dft_control
2453 TYPE(section_vals_type), POINTER :: dft_section
2454
2455 CHARACTER(len=*), PARAMETER :: routinen = 'write_dft_control'
2456
2457 CHARACTER(LEN=20) :: tmpstr
2458 INTEGER :: handle, i, i_rep, max_mtlr_iter, n_rep, &
2459 output_unit
2460 REAL(kind=dp) :: density_cut, density_smooth_cut_range, &
2461 eps_u_j_loop, gradient_cut, tau_cut
2462 TYPE(cp_logger_type), POINTER :: logger
2463 TYPE(enumeration_type), POINTER :: enum
2464 TYPE(keyword_type), POINTER :: keyword
2465 TYPE(section_type), POINTER :: section
2466 TYPE(section_vals_type), POINTER :: xc_section
2467
2468 IF (dft_control%qs_control%semi_empirical) RETURN
2469 IF (dft_control%qs_control%dftb) RETURN
2470 IF (dft_control%qs_control%xtb) THEN
2471 CALL write_xtb_control(dft_control%qs_control%xtb_control, dft_section)
2472 RETURN
2473 END IF
2474 CALL timeset(routinen, handle)
2475
2476 NULLIFY (logger)
2477 logger => cp_get_default_logger()
2478
2479 output_unit = cp_print_key_unit_nr(logger, dft_section, &
2480 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2481
2482 IF (output_unit > 0) THEN
2483
2484 xc_section => section_vals_get_subs_vals(dft_section, "XC")
2485
2486 IF (dft_control%uks) THEN
2487 WRITE (unit=output_unit, fmt="(/,T2,A,T78,A)") &
2488 "DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation", "UKS"
2489 ELSE IF (dft_control%roks) THEN
2490 WRITE (unit=output_unit, fmt="(/,T2,A,T77,A)") &
2491 "DFT| Spin restricted open Kohn-Sham calculation", "ROKS"
2492 ELSE
2493 WRITE (unit=output_unit, fmt="(/,T2,A,T78,A)") &
2494 "DFT| Spin restricted Kohn-Sham (RKS) calculation", "RKS"
2495 END IF
2496
2497 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
2498 "DFT| Multiplicity", dft_control%multiplicity
2499 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
2500 "DFT| Number of spin states", dft_control%nspins
2501
2502 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
2503 "DFT| Charge", dft_control%charge
2504
2505 IF (dft_control%sic_method_id /= sic_none) CALL cite_reference(vandevondele2005b)
2506 SELECT CASE (dft_control%sic_method_id)
2507 CASE (sic_none)
2508 tmpstr = "NO"
2509 CASE (sic_mauri_spz)
2510 tmpstr = "SPZ/MAURI SIC"
2511 CASE (sic_mauri_us)
2512 tmpstr = "US/MAURI SIC"
2513 CASE (sic_ad)
2514 tmpstr = "AD SIC"
2515 CASE (sic_eo)
2516 tmpstr = "Explicit Orbital SIC"
2517 CASE DEFAULT
2518 ! fix throughout the cp2k for this option
2519 cpabort("SIC option unknown")
2520 END SELECT
2521
2522 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2523 "DFT| Self-interaction correction (SIC)", adjustr(trim(tmpstr))
2524
2525 IF (dft_control%sic_method_id /= sic_none) THEN
2526 WRITE (unit=output_unit, fmt="(T2,A,T66,ES15.6)") &
2527 "DFT| SIC scaling parameter a", dft_control%sic_scaling_a, &
2528 "DFT| SIC scaling parameter b", dft_control%sic_scaling_b
2529 END IF
2530
2531 IF (dft_control%sic_method_id == sic_eo) THEN
2532 IF (dft_control%sic_list_id == sic_list_all) THEN
2533 WRITE (unit=output_unit, fmt="(T2,A,T66,A)") &
2534 "DFT| SIC orbitals", "ALL"
2535 END IF
2536 IF (dft_control%sic_list_id == sic_list_unpaired) THEN
2537 WRITE (unit=output_unit, fmt="(T2,A,T66,A)") &
2538 "DFT| SIC orbitals", "UNPAIRED"
2539 END IF
2540 END IF
2541
2542 CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
2543 CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
2544 CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
2545 CALL section_vals_val_get(xc_section, "density_smooth_cutoff_range", r_val=density_smooth_cut_range)
2546
2547 WRITE (unit=output_unit, fmt="(T2,A,T66,ES15.6)") &
2548 "DFT| Cutoffs: density ", density_cut, &
2549 "DFT| gradient", gradient_cut, &
2550 "DFT| tau ", tau_cut, &
2551 "DFT| cutoff_smoothing_range", density_smooth_cut_range
2552 CALL section_vals_val_get(xc_section, "XC_GRID%XC_SMOOTH_RHO", &
2553 c_val=tmpstr)
2554 WRITE (output_unit, '( A, T61, A )') &
2555 " DFT| XC density smoothing ", adjustr(tmpstr)
2556 CALL section_vals_val_get(xc_section, "XC_GRID%XC_DERIV", &
2557 c_val=tmpstr)
2558 WRITE (output_unit, '( A, T61, A )') &
2559 " DFT| XC derivatives ", adjustr(tmpstr)
2560 IF (dft_control%dft_plus_u) THEN
2561 NULLIFY (enum, keyword, section)
2562 CALL create_dft_section(section)
2563 keyword => section_get_keyword(section, "PLUS_U_METHOD")
2564 CALL keyword_get(keyword, enum=enum)
2565 WRITE (unit=output_unit, fmt="(/,T2,A,T41,A40)") &
2566 "DFT+U| Method", adjustr(trim(enum_i2c(enum, dft_control%plus_u_method_id)))
2567 WRITE (unit=output_unit, fmt="(T2,A)") &
2568 "DFT+U| Check atomic kind information for details"
2569 IF (dft_control%mtlr_u_j) THEN
2570 CALL section_vals_val_get(dft_section, "EPS_U_J_LOOP", r_val=eps_u_j_loop)
2571 WRITE (unit=output_unit, fmt="(T2,A,T67,ES14.7E3)") &
2572 "MTLR U J| EPS_U_J_LOOP", eps_u_j_loop
2573 CALL section_vals_val_get(dft_section, "MAX_MTLR_LOOP", i_val=max_mtlr_iter)
2574 WRITE (unit=output_unit, fmt="(T2,A,T67,I10)") &
2575 "MTLR U J| MAX_MTLR_LOOP", max_mtlr_iter
2576 END IF
2577 CALL section_release(section)
2578 END IF
2579
2580 WRITE (unit=output_unit, fmt="(A)") ""
2581 CALL xc_write(output_unit, xc_section, dft_control%lsd)
2582
2583 IF (dft_control%apply_period_efield) THEN
2584 WRITE (unit=output_unit, fmt="(A)") ""
2585 IF (dft_control%period_efield%displacement_field) THEN
2586 WRITE (unit=output_unit, fmt="(T2,A)") &
2587 "PERIODIC_EFIELD| Use displacement field formulation"
2588 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
2589 "PERIODIC_EFIELD| Displacement field filter: x", &
2590 dft_control%period_efield%d_filter(1), &
2591 "PERIODIC_EFIELD| y", &
2592 dft_control%period_efield%d_filter(2), &
2593 "PERIODIC_EFIELD| z", &
2594 dft_control%period_efield%d_filter(3)
2595 END IF
2596 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
2597 "PERIODIC_EFIELD| Polarisation vector: x", &
2598 dft_control%period_efield%polarisation(1), &
2599 "PERIODIC_EFIELD| y", &
2600 dft_control%period_efield%polarisation(2), &
2601 "PERIODIC_EFIELD| z", &
2602 dft_control%period_efield%polarisation(3)
2603
2604 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,I14)") &
2605 "PERIODIC_EFIELD| Start Frame:", &
2606 dft_control%period_efield%start_frame, &
2607 "PERIODIC_EFIELD| End Frame:", &
2608 dft_control%period_efield%end_frame
2609
2610 IF (ALLOCATED(dft_control%period_efield%strength_list)) THEN
2611 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,I14)") &
2612 "PERIODIC_EFIELD| Number of Intensities:", &
2613 SIZE(dft_control%period_efield%strength_list)
2614 WRITE (unit=output_unit, fmt="(T2,A,I10,T66,1X,ES14.6)") &
2615 "PERIODIC_EFIELD| Intensity List [a.u.] ", &
2616 1, dft_control%period_efield%strength_list(1)
2617 DO i = 2, SIZE(dft_control%period_efield%strength_list)
2618 WRITE (unit=output_unit, fmt="(T2,A,I10,T66,1X,ES14.6)") &
2619 "PERIODIC_EFIELD| ", &
2620 i, dft_control%period_efield%strength_list(i)
2621 END DO
2622 ELSE
2623 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
2624 "PERIODIC_EFIELD| Intensity [a.u.]:", &
2625 dft_control%period_efield%strength
2626 END IF
2627
2628 IF (norm2(dft_control%period_efield%polarisation) < epsilon(0.0_dp)) THEN
2629 cpabort("Invalid (too small) polarisation vector specified for PERIODIC_EFIELD")
2630 END IF
2631 END IF
2632
2633 IF (dft_control%do_sccs) THEN
2634 WRITE (unit=output_unit, fmt="(/,T2,A)") &
2635 "SCCS| Self-consistent continuum solvation model"
2636 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2637 "SCCS| Relative permittivity of the solvent (medium)", &
2638 dft_control%sccs_control%epsilon_solvent, &
2639 "SCCS| Absolute permittivity [a.u.]", &
2640 dft_control%sccs_control%epsilon_solvent/fourpi
2641 SELECT CASE (dft_control%sccs_control%method_id)
2642 CASE (sccs_andreussi)
2643 WRITE (unit=output_unit, fmt="(T2,A,/,(T2,A,T61,ES20.6))") &
2644 "SCCS| Dielectric function proposed by Andreussi et al.", &
2645 "SCCS| rho_max", dft_control%sccs_control%rho_max, &
2646 "SCCS| rho_min", dft_control%sccs_control%rho_min
2647 CASE (sccs_fattebert_gygi)
2648 WRITE (unit=output_unit, fmt="(T2,A,/,(T2,A,T61,ES20.6))") &
2649 "SCCS| Dielectric function proposed by Fattebert and Gygi", &
2650 "SCCS| beta", dft_control%sccs_control%beta, &
2651 "SCCS| rho_zero", dft_control%sccs_control%rho_zero
2652 CASE (sccs_saa_andreussi)
2653 WRITE (unit=output_unit, fmt="(T2,A,/,A,/,(T2,A,T61,ES20.6))") &
2654 "SCCS| Dielectric function of the solvent aware algorithm", &
2655 "SCCS| proposed by Andreussi et al.", &
2656 "SCCS| rho_max", dft_control%sccs_control%rho_max, &
2657 "SCCS| rho_min", dft_control%sccs_control%rho_min, &
2658 "SCCS| f0", dft_control%sccs_control%f0, &
2659 "SCCS| delta_eta", dft_control%sccs_control%delta_eta, &
2660 "SCCS| alpha_zeta", dft_control%sccs_control%alpha_zeta, &
2661 "SCCS| delta_zeta", dft_control%sccs_control%delta_zeta, &
2662 "SCCS| R_solv", dft_control%sccs_control%R_solv
2663 CASE DEFAULT
2664 cpabort("Invalid SCCS model specified. Please, check your input!")
2665 END SELECT
2666 SELECT CASE (dft_control%sccs_control%derivative_method)
2667 CASE (sccs_derivative_fft)
2668 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2669 "SCCS| Numerical derivative calculation", &
2670 adjustr("FFT")
2671 CASE (sccs_derivative_cd3)
2672 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2673 "SCCS| Numerical derivative calculation", &
2674 adjustr("3-point stencil central differences")
2675 CASE (sccs_derivative_cd5)
2676 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2677 "SCCS| Numerical derivative calculation", &
2678 adjustr("5-point stencil central differences")
2679 CASE (sccs_derivative_cd7)
2680 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2681 "SCCS| Numerical derivative calculation", &
2682 adjustr("7-point stencil central differences")
2683 CASE DEFAULT
2684 CALL cp_abort(__location__, &
2685 "Invalid derivative method specified for SCCS model. "// &
2686 "Please, check your input!")
2687 END SELECT
2688 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2689 "SCCS| Repulsion parameter alpha [mN/m] = [dyn/cm]", &
2690 cp_unit_from_cp2k(dft_control%sccs_control%alpha_solvent, "mN/m")
2691 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2692 "SCCS| Dispersion parameter beta [GPa]", &
2693 cp_unit_from_cp2k(dft_control%sccs_control%beta_solvent, "GPa")
2694 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2695 "SCCS| Surface tension gamma [mN/m] = [dyn/cm]", &
2696 cp_unit_from_cp2k(dft_control%sccs_control%gamma_solvent, "mN/m")
2697 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2698 "SCCS| Mixing parameter applied during the iteration cycle", &
2699 dft_control%sccs_control%mixing
2700 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2701 "SCCS| Tolerance for the convergence of the SCCS iteration cycle", &
2702 dft_control%sccs_control%eps_sccs
2703 WRITE (unit=output_unit, fmt="(T2,A,T61,I20)") &
2704 "SCCS| Maximum number of iteration steps", &
2705 dft_control%sccs_control%max_iter
2706 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2707 "SCCS| SCF convergence threshold for starting the SCCS iteration", &
2708 dft_control%sccs_control%eps_scf
2709 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2710 "SCCS| Numerical increment for the cavity surface calculation", &
2711 dft_control%sccs_control%delta_rho
2712 END IF
2713
2714 WRITE (unit=output_unit, fmt="(A)") ""
2715
2716 END IF
2717
2718 IF (dft_control%hairy_probes .EQV. .true.) THEN
2719 n_rep = SIZE(dft_control%probe)
2720 IF (output_unit > 0) THEN
2721 DO i_rep = 1, n_rep
2722 WRITE (unit=output_unit, fmt="(T2,A,I5)") &
2723 "HP | hair probe set", i_rep
2724 WRITE (unit=output_unit, fmt="(T2,A,T61,*(I5))") &
2725 "HP| atom indexes", &
2726 (dft_control%probe(i_rep)%atom_ids(i), i=1, dft_control%probe(i_rep)%natoms)
2727 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2728 "HP| potential", dft_control%probe(i_rep)%mu
2729 WRITE (unit=output_unit, fmt="(T2,A,T61,F20.2)") &
2730 "HP| temperature", dft_control%probe(i_rep)%T
2731 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2732 "HP| eps_hp", dft_control%probe(i_rep)%eps_hp
2733 END DO
2734 END IF
2735 END IF
2736
2737 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2738 "PRINT%DFT_CONTROL_PARAMETERS")
2739
2740 CALL timestop(handle)
2741
2742 END SUBROUTINE write_dft_control
2743
2744! **************************************************************************************************
2745!> \brief Write the ADMM control parameters to the output unit.
2746!> \param admm_control ...
2747!> \param dft_section ...
2748! **************************************************************************************************
2749 SUBROUTINE write_admm_control(admm_control, dft_section)
2750 TYPE(admm_control_type), POINTER :: admm_control
2751 TYPE(section_vals_type), POINTER :: dft_section
2752
2753 INTEGER :: iounit
2754 TYPE(cp_logger_type), POINTER :: logger
2755
2756 NULLIFY (logger)
2757 logger => cp_get_default_logger()
2758
2759 iounit = cp_print_key_unit_nr(logger, dft_section, &
2760 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2761
2762 IF (iounit > 0) THEN
2763
2764 SELECT CASE (admm_control%admm_type)
2765 CASE (no_admm_type)
2766 WRITE (unit=iounit, fmt="(/,T2,A,T77,A)") "ADMM| Specific ADMM type specified", "NONE"
2767 CASE (admm1_type)
2768 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM1"
2769 CASE (admm2_type)
2770 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM2"
2771 CASE (admms_type)
2772 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMS"
2773 CASE (admmp_type)
2774 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMP"
2775 CASE (admmq_type)
2776 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMQ"
2777 CASE DEFAULT
2778 cpabort("admm_type")
2779 END SELECT
2780
2781 SELECT CASE (admm_control%purification_method)
2782 CASE (do_admm_purify_none)
2783 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Density matrix purification method", "NONE"
2784 CASE (do_admm_purify_cauchy)
2785 WRITE (unit=iounit, fmt="(T2,A,T75,A)") "ADMM| Density matrix purification method", "Cauchy"
2786 CASE (do_admm_purify_cauchy_subspace)
2787 WRITE (unit=iounit, fmt="(T2,A,T66,A)") "ADMM| Density matrix purification method", "Cauchy subspace"
2788 CASE (do_admm_purify_mo_diag)
2789 WRITE (unit=iounit, fmt="(T2,A,T63,A)") "ADMM| Density matrix purification method", "MO diagonalization"
2790 CASE (do_admm_purify_mo_no_diag)
2791 WRITE (unit=iounit, fmt="(T2,A,T71,A)") "ADMM| Density matrix purification method", "MO no diag"
2792 CASE (do_admm_purify_mcweeny)
2793 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Density matrix purification method", "McWeeny"
2794 CASE (do_admm_purify_none_dm)
2795 WRITE (unit=iounit, fmt="(T2,A,T73,A)") "ADMM| Density matrix purification method", "NONE(DM)"
2796 CASE DEFAULT
2797 cpabort("admm_purification_method")
2798 END SELECT
2799
2800 SELECT CASE (admm_control%method)
2801 CASE (do_admm_basis_projection)
2802 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Orbital projection on ADMM basis"
2803 CASE (do_admm_blocking_purify_full)
2804 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Blocked Fock matrix projection with full purification"
2805 CASE (do_admm_blocked_projection)
2806 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Blocked Fock matrix projection"
2807 CASE (do_admm_charge_constrained_projection)
2808 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Orbital projection with charge constrain"
2809 CASE DEFAULT
2810 cpabort("admm method")
2811 END SELECT
2812
2813 SELECT CASE (admm_control%scaling_model)
2814 CASE (do_admm_exch_scaling_none)
2815 CASE (do_admm_exch_scaling_merlot)
2816 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Use Merlot (2014) scaling model"
2817 CASE DEFAULT
2818 cpabort("admm scaling_model")
2819 END SELECT
2820
2821 WRITE (unit=iounit, fmt="(T2,A,T61,G20.10)") "ADMM| eps_filter", admm_control%eps_filter
2822
2823 SELECT CASE (admm_control%aux_exch_func)
2824 CASE (do_admm_aux_exch_func_none)
2825 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| No exchange functional correction term used"
2826 CASE (do_admm_aux_exch_func_default, do_admm_aux_exch_func_default_libxc)
2827 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "(W)PBEX"
2828 CASE (do_admm_aux_exch_func_pbex, do_admm_aux_exch_func_pbex_libxc)
2829 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "PBEX"
2830 CASE (do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc)
2831 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "OPTX"
2832 CASE (do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc)
2833 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "Becke88"
2834 CASE (do_admm_aux_exch_func_sx_libxc)
2835 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "SlaterX"
2836 CASE DEFAULT
2837 cpabort("admm aux_exch_func")
2838 END SELECT
2839
2840 WRITE (unit=iounit, fmt="(A)") ""
2841
2842 END IF
2843
2844 CALL cp_print_key_finished_output(iounit, logger, dft_section, &
2845 "PRINT%DFT_CONTROL_PARAMETERS")
2846 END SUBROUTINE write_admm_control
2847
2848! **************************************************************************************************
2849!> \brief Write the xTB control parameters to the output unit.
2850!> \param xtb_control ...
2851!> \param dft_section ...
2852! **************************************************************************************************
2853 SUBROUTINE write_xtb_control(xtb_control, dft_section)
2854 TYPE(xtb_control_type), POINTER :: xtb_control
2855 TYPE(section_vals_type), POINTER :: dft_section
2856
2857 CHARACTER(len=*), PARAMETER :: routinen = 'write_xtb_control'
2858
2859 CHARACTER(LEN=16) :: scc_mixer_name, solver_name
2860 INTEGER :: handle, output_unit
2861 TYPE(cp_logger_type), POINTER :: logger
2862
2863 CALL timeset(routinen, handle)
2864 NULLIFY (logger)
2865 logger => cp_get_default_logger()
2866
2867 output_unit = cp_print_key_unit_nr(logger, dft_section, &
2868 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2869
2870 IF (output_unit > 0) THEN
2871
2872 WRITE (unit=output_unit, fmt="(/,T2,A,T31,A50)") &
2873 "xTB| Parameter file", adjustr(trim(xtb_control%parameter_file_name))
2874 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2875 "xTB| Basis expansion STO-NG", xtb_control%sto_ng
2876 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2877 "xTB| Basis expansion STO-NG for Hydrogen", xtb_control%h_sto_ng
2878 WRITE (unit=output_unit, fmt="(T2,A,T71,E10.4)") &
2879 "xTB| Repulsive pair potential accuracy", xtb_control%eps_pair
2880 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.6)") &
2881 "xTB| Repulsive enhancement factor", xtb_control%enscale
2882 WRITE (unit=output_unit, fmt="(T2,A,T71,L10)") &
2883 "xTB| Halogen interaction potential", xtb_control%xb_interaction
2884 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2885 "xTB| Halogen interaction potential cutoff radius", xtb_control%xb_radius
2886 WRITE (unit=output_unit, fmt="(T2,A,T71,L10)") &
2887 "xTB| Nonbonded interactions", xtb_control%do_nonbonded
2888 SELECT CASE (xtb_control%vdw_type)
2889 CASE (xtb_vdw_type_none)
2890 WRITE (unit=output_unit, fmt="(T2,A)") "xTB| No vdW potential selected"
2891 CASE (xtb_vdw_type_d3)
2892 WRITE (unit=output_unit, fmt="(T2,A,T72,A)") "xTB| vdW potential type:", "DFTD3(BJ)"
2893 WRITE (unit=output_unit, fmt="(T2,A,T31,A50)") &
2894 "xTB| D3 Dispersion: Parameter file", adjustr(trim(xtb_control%dispersion_parameter_file))
2895 CASE (xtb_vdw_type_d4)
2896 WRITE (unit=output_unit, fmt="(T2,A,T76,A)") "xTB| vdW potential type:", "DFTD4"
2897 WRITE (unit=output_unit, fmt="(T2,A,T31,A50)") &
2898 "xTB| D4 Dispersion: Parameter file", adjustr(trim(xtb_control%dispersion_parameter_file))
2899 CASE DEFAULT
2900 cpabort("vdw type")
2901 END SELECT
2902 WRITE (unit=output_unit, fmt="(T2,A,T51,3F10.3)") &
2903 "xTB| Huckel constants ks kp kd", xtb_control%ks, xtb_control%kp, xtb_control%kd
2904 WRITE (unit=output_unit, fmt="(T2,A,T61,2F10.3)") &
2905 "xTB| Huckel constants ksp k2sh", xtb_control%ksp, xtb_control%k2sh
2906 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2907 "xTB| Mataga-Nishimoto exponent", xtb_control%kg
2908 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2909 "xTB| Repulsion potential exponent", xtb_control%kf
2910 WRITE (unit=output_unit, fmt="(T2,A,T51,3F10.3)") &
2911 "xTB| Coordination number scaling kcn(s) kcn(p) kcn(d)", &
2912 xtb_control%kcns, xtb_control%kcnp, xtb_control%kcnd
2913 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2914 "xTB| Electronegativity scaling", xtb_control%ken
2915 WRITE (unit=output_unit, fmt="(T2,A,T61,2F10.3)") &
2916 "xTB| Halogen potential scaling kxr kx2", xtb_control%kxr, xtb_control%kx2
2917 SELECT CASE (xtb_control%tblite_scc_mixer)
2918 CASE (tblite_scc_mixer_auto)
2919 scc_mixer_name = "AUTO"
2920 CASE (tblite_scc_mixer_tblite)
2921 scc_mixer_name = "TBLITE"
2922 CASE (tblite_scc_mixer_cp2k)
2923 scc_mixer_name = "CP2K"
2924 CASE (tblite_scc_mixer_none)
2925 scc_mixer_name = "NONE"
2926 CASE DEFAULT
2927 cpabort("Unknown tblite SCC mixer")
2928 END SELECT
2929 SELECT CASE (xtb_control%tblite_mixer_solver)
2930 CASE (tblite_solver_gvd)
2931 solver_name = "GVD"
2932 CASE (tblite_solver_gvr)
2933 solver_name = "GVR"
2934 CASE DEFAULT
2935 cpabort("Unknown tblite SCC mixer solver")
2936 END SELECT
2937 WRITE (unit=output_unit, fmt="(T2,A,T72,A)") &
2938 "xTB| SCC mixer:", trim(scc_mixer_name)
2939 WRITE (unit=output_unit, fmt="(T2,A,T71,ES10.3)") &
2940 "xTB| tblite accuracy:", xtb_control%tblite_accuracy
2941 IF (len_trim(xtb_control%tblite_param_file) > 0) THEN
2942 WRITE (unit=output_unit, fmt="(T2,A,T33,A)") &
2943 "xTB| tblite parameter file:", trim(xtb_control%tblite_param_file)
2944 END IF
2945 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2946 "xTB| tblite SCC mixer damping:", xtb_control%tblite_mixer_damping
2947 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2948 "xTB| tblite SCC mixer iterations:", xtb_control%tblite_mixer_iterations
2949 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2950 "xTB| tblite SCC mixer memory:", xtb_control%tblite_mixer_memory
2951 WRITE (unit=output_unit, fmt="(T2,A,T72,A)") &
2952 "xTB| tblite SCC mixer solver:", trim(solver_name)
2953 WRITE (unit=output_unit, fmt="(T2,A,T71,ES10.3)") &
2954 "xTB| tblite SCC mixer omega0:", xtb_control%tblite_mixer_omega0
2955 WRITE (unit=output_unit, fmt="(T2,A,T71,ES10.3)") &
2956 "xTB| tblite SCC mixer min weight:", xtb_control%tblite_mixer_min_weight
2957 WRITE (unit=output_unit, fmt="(T2,A,T71,ES10.3)") &
2958 "xTB| tblite SCC mixer max weight:", xtb_control%tblite_mixer_max_weight
2959 WRITE (unit=output_unit, fmt="(T2,A,T71,ES10.3)") &
2960 "xTB| tblite SCC mixer weight factor:", xtb_control%tblite_mixer_weight_factor
2961 WRITE (unit=output_unit, fmt="(/)")
2962
2963 END IF
2964
2965 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2966 "PRINT%DFT_CONTROL_PARAMETERS")
2967
2968 CALL timestop(handle)
2969
2970 END SUBROUTINE write_xtb_control
2971
2972! **************************************************************************************************
2973!> \brief Purpose: Write the QS control parameters to the output unit.
2974!> \param qs_control ...
2975!> \param dft_section ...
2976! **************************************************************************************************
2977 SUBROUTINE write_qs_control(qs_control, dft_section)
2978 TYPE(qs_control_type), INTENT(IN) :: qs_control
2979 TYPE(section_vals_type), POINTER :: dft_section
2980
2981 CHARACTER(len=*), PARAMETER :: routinen = 'write_qs_control'
2982
2983 CHARACTER(len=20) :: method, quadrature
2984 INTEGER :: handle, i, igrid_level, ngrid_level, &
2985 output_unit
2986 TYPE(cp_logger_type), POINTER :: logger
2987 TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
2988 TYPE(enumeration_type), POINTER :: enum
2989 TYPE(keyword_type), POINTER :: keyword
2990 TYPE(section_type), POINTER :: qs_section
2991 TYPE(section_vals_type), POINTER :: print_section_vals, qs_section_vals
2992
2993 IF (qs_control%semi_empirical) RETURN
2994 IF (qs_control%dftb) RETURN
2995 IF (qs_control%xtb) RETURN
2996 CALL timeset(routinen, handle)
2997 NULLIFY (logger, print_section_vals, qs_section, qs_section_vals)
2998 logger => cp_get_default_logger()
2999 print_section_vals => section_vals_get_subs_vals(dft_section, "PRINT")
3000 qs_section_vals => section_vals_get_subs_vals(dft_section, "QS")
3001 CALL section_vals_get(qs_section_vals, section=qs_section)
3002
3003 NULLIFY (enum, keyword)
3004 keyword => section_get_keyword(qs_section, "METHOD")
3005 CALL keyword_get(keyword, enum=enum)
3006 method = trim(enum_i2c(enum, qs_control%method_id))
3007
3008 NULLIFY (enum, keyword)
3009 keyword => section_get_keyword(qs_section, "QUADRATURE")
3010 CALL keyword_get(keyword, enum=enum)
3011 quadrature = trim(enum_i2c(enum, qs_control%gapw_control%quadrature))
3012
3013 output_unit = cp_print_key_unit_nr(logger, print_section_vals, &
3014 "DFT_CONTROL_PARAMETERS", extension=".Log")
3015 IF (output_unit > 0) THEN
3016 ngrid_level = SIZE(qs_control%e_cutoff)
3017 WRITE (unit=output_unit, fmt="(/,T2,A,T61,A20)") &
3018 "QS| Method:", adjustr(method)
3019 IF (qs_control%pw_grid_opt%spherical) THEN
3020 WRITE (unit=output_unit, fmt="(T2,A,T61,A)") &
3021 "QS| Density plane wave grid type", " SPHERICAL HALFSPACE"
3022 ELSE IF (qs_control%pw_grid_opt%fullspace) THEN
3023 WRITE (unit=output_unit, fmt="(T2,A,T57,A)") &
3024 "QS| Density plane wave grid type", " NON-SPHERICAL FULLSPACE"
3025 ELSE
3026 WRITE (unit=output_unit, fmt="(T2,A,T57,A)") &
3027 "QS| Density plane wave grid type", " NON-SPHERICAL HALFSPACE"
3028 END IF
3029 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
3030 "QS| Number of grid levels:", SIZE(qs_control%e_cutoff)
3031 IF (ngrid_level == 1) THEN
3032 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
3033 "QS| Density cutoff [a.u.]:", qs_control%e_cutoff(1)
3034 ELSE
3035 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
3036 "QS| Density cutoff [a.u.]:", qs_control%cutoff
3037 IF (qs_control%commensurate_mgrids) THEN
3038 WRITE (unit=output_unit, fmt="(T2,A)") "QS| Using commensurate multigrids"
3039 END IF
3040 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
3041 "QS| Multi grid cutoff [a.u.]: 1) grid level", qs_control%e_cutoff(1)
3042 WRITE (unit=output_unit, fmt="(T2,A,I3,A,T71,F10.1)") &
3043 ("QS| ", igrid_level, ") grid level", &
3044 qs_control%e_cutoff(igrid_level), &
3045 igrid_level=2, SIZE(qs_control%e_cutoff))
3046 END IF
3047 IF (qs_control%pao) THEN
3048 WRITE (unit=output_unit, fmt="(T2,A)") "QS| PAO active"
3049 END IF
3050 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
3051 "QS| Grid level progression factor:", qs_control%progression_factor
3052 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
3053 "QS| Relative density cutoff [a.u.]:", qs_control%relative_cutoff
3054 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3055 "QS| Interaction thresholds: eps_pgf_orb:", &
3056 qs_control%eps_pgf_orb, &
3057 "QS| eps_filter_matrix:", &
3058 qs_control%eps_filter_matrix, &
3059 "QS| eps_core_charge:", &
3060 qs_control%eps_core_charge, &
3061 "QS| eps_rho_gspace:", &
3062 qs_control%eps_rho_gspace, &
3063 "QS| eps_rho_rspace:", &
3064 qs_control%eps_rho_rspace, &
3065 "QS| eps_gvg_rspace:", &
3066 qs_control%eps_gvg_rspace, &
3067 "QS| eps_ppl:", &
3068 qs_control%eps_ppl, &
3069 "QS| eps_ppnl:", &
3070 qs_control%eps_ppnl
3071 IF (qs_control%gapw) THEN
3072 IF (qs_control%gapw_control%accurate_xcint) THEN
3073 WRITE (unit=output_unit, fmt="(T2,A,T79,I2)") &
3074 "QS| GAPW| XC integration using accurate scheme: Polynomial order (2n) =", &
3075 qs_control%gapw_control%oweights
3076 WRITE (unit=output_unit, fmt="(T2,A,T69,F12.6)") &
3077 "QS| GAPW| Ref. exponent =", &
3078 qs_control%gapw_control%aweights
3079 END IF
3080 !
3081 SELECT CASE (qs_control%gapw_control%basis_1c)
3082 CASE (gapw_1c_orb)
3083 WRITE (unit=output_unit, fmt="(T2,A)") &
3084 "QS| GAPW| One center basis from orbital basis primitives"
3085 CASE (gapw_1c_small)
3086 WRITE (unit=output_unit, fmt="(T2,A)") &
3087 "QS| GAPW| One center basis extended with primitives (small:s)"
3088 CASE (gapw_1c_medium)
3089 WRITE (unit=output_unit, fmt="(T2,A)") &
3090 "QS| GAPW| One center basis extended with primitives (medium:sp)"
3091 CASE (gapw_1c_large)
3092 WRITE (unit=output_unit, fmt="(T2,A)") &
3093 "QS| GAPW| One center basis extended with primitives (large:spd)"
3094 CASE (gapw_1c_very_large)
3095 WRITE (unit=output_unit, fmt="(T2,A)") &
3096 "QS| GAPW| One center basis extended with primitives (very large:spdf)"
3097 CASE DEFAULT
3098 cpabort("basis_1c incorrect")
3099 END SELECT
3100 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3101 "QS| GAPW| eps_fit:", &
3102 qs_control%gapw_control%eps_fit, &
3103 "QS| GAPW| eps_iso:", &
3104 qs_control%gapw_control%eps_iso, &
3105 "QS| GAPW| eps_svd:", &
3106 qs_control%gapw_control%eps_svd, &
3107 "QS| GAPW| eps_cpc:", &
3108 qs_control%gapw_control%eps_cpc
3109 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
3110 "QS| GAPW| atom-r-grid: quadrature:", &
3111 adjustr(quadrature)
3112 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
3113 "QS| GAPW| atom-s-grid: max l :", &
3114 qs_control%gapw_control%lmax_sphere, &
3115 "QS| GAPW| max_l_rho0 :", &
3116 qs_control%gapw_control%lmax_rho0
3117 IF (qs_control%gapw_control%non_paw_atoms) THEN
3118 WRITE (unit=output_unit, fmt="(T2,A)") &
3119 "QS| GAPW| At least one kind is NOT PAW, i.e. it has only soft AO "
3120 END IF
3121 IF (qs_control%gapw_control%nopaw_as_gpw) THEN
3122 WRITE (unit=output_unit, fmt="(T2,A)") &
3123 "QS| GAPW| The NOT PAW atoms are treated fully GPW"
3124 END IF
3125 END IF
3126 IF (qs_control%gapw_xc) THEN
3127 SELECT CASE (qs_control%gapw_control%basis_1c)
3128 CASE (gapw_1c_orb)
3129 WRITE (unit=output_unit, fmt="(T2,A)") &
3130 "QS| GAPW_XC| One center basis from orbital basis primitives"
3131 CASE (gapw_1c_small)
3132 WRITE (unit=output_unit, fmt="(T2,A)") &
3133 "QS| GAPW_XC| One center basis extended with primitives (small:s)"
3134 CASE (gapw_1c_medium)
3135 WRITE (unit=output_unit, fmt="(T2,A)") &
3136 "QS| GAPW_XC| One center basis extended with primitives (medium:sp)"
3137 CASE (gapw_1c_large)
3138 WRITE (unit=output_unit, fmt="(T2,A)") &
3139 "QS| GAPW_XC| One center basis extended with primitives (large:spd)"
3140 CASE (gapw_1c_very_large)
3141 WRITE (unit=output_unit, fmt="(T2,A)") &
3142 "QS| GAPW_XC| One center basis extended with primitives (very large:spdf)"
3143 CASE DEFAULT
3144 cpabort("basis_1c incorrect")
3145 END SELECT
3146 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3147 "QS| GAPW_XC| eps_fit:", &
3148 qs_control%gapw_control%eps_fit, &
3149 "QS| GAPW_XC| eps_iso:", &
3150 qs_control%gapw_control%eps_iso, &
3151 "QS| GAPW_XC| eps_svd:", &
3152 qs_control%gapw_control%eps_svd
3153 WRITE (unit=output_unit, fmt="(T2,A,T55,A30)") &
3154 "QS| GAPW_XC|atom-r-grid: quadrature:", &
3155 enum_i2c(enum, qs_control%gapw_control%quadrature)
3156 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
3157 "QS| GAPW_XC| atom-s-grid: max l :", &
3158 qs_control%gapw_control%lmax_sphere
3159 END IF
3160 IF (qs_control%mulliken_restraint) THEN
3161 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3162 "QS| Mulliken restraint target", qs_control%mulliken_restraint_control%target
3163 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3164 "QS| Mulliken restraint strength", qs_control%mulliken_restraint_control%strength
3165 WRITE (unit=output_unit, fmt="(T2,A,T73,I8)") &
3166 "QS| Mulliken restraint atoms: ", qs_control%mulliken_restraint_control%natoms
3167 WRITE (unit=output_unit, fmt="(5I8)") qs_control%mulliken_restraint_control%atoms
3168 END IF
3169 IF (qs_control%ddapc_restraint) THEN
3170 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
3171 ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
3172 IF (SIZE(qs_control%ddapc_restraint_control) > 1) THEN
3173 WRITE (unit=output_unit, fmt="(T2,A,T3,I8)") &
3174 "QS| parameters for DDAPC restraint number", i
3175 END IF
3176 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3177 "QS| ddapc restraint target", ddapc_restraint_control%target
3178 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3179 "QS| ddapc restraint strength", ddapc_restraint_control%strength
3180 WRITE (unit=output_unit, fmt="(T2,A,T73,I8)") &
3181 "QS| ddapc restraint atoms: ", ddapc_restraint_control%natoms
3182 WRITE (unit=output_unit, fmt="(5I8)") ddapc_restraint_control%atoms
3183 WRITE (unit=output_unit, fmt="(T2,A)") "Coefficients:"
3184 WRITE (unit=output_unit, fmt="(5F6.2)") ddapc_restraint_control%coeff
3185 SELECT CASE (ddapc_restraint_control%functional_form)
3186 CASE (do_ddapc_restraint)
3187 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
3188 "QS| ddapc restraint functional form :", "RESTRAINT"
3189 CASE (do_ddapc_constraint)
3190 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
3191 "QS| ddapc restraint functional form :", "CONSTRAINT"
3192 CASE DEFAULT
3193 cpabort("Unknown ddapc restraint")
3194 END SELECT
3195 END DO
3196 END IF
3197 IF (qs_control%s2_restraint) THEN
3198 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3199 "QS| s2 restraint target", qs_control%s2_restraint_control%target
3200 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3201 "QS| s2 restraint strength", qs_control%s2_restraint_control%strength
3202 SELECT CASE (qs_control%s2_restraint_control%functional_form)
3203 CASE (do_s2_restraint)
3204 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
3205 "QS| s2 restraint functional form :", "RESTRAINT"
3206 cpabort("Not yet implemented")
3207 CASE (do_s2_constraint)
3208 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
3209 "QS| s2 restraint functional form :", "CONSTRAINT"
3210 CASE DEFAULT
3211 cpabort("Unknown ddapc restraint")
3212 END SELECT
3213 END IF
3214 END IF
3215 CALL cp_print_key_finished_output(output_unit, logger, print_section_vals, &
3216 "DFT_CONTROL_PARAMETERS")
3217
3218 CALL timestop(handle)
3219
3220 END SUBROUTINE write_qs_control
3221
3222! **************************************************************************************************
3223!> \brief reads the input parameters needed for ddapc.
3224!> \param qs_control ...
3225!> \param qs_section ...
3226!> \param ddapc_restraint_section ...
3227!> \author fschiff
3228!> \note
3229!> either reads DFT%QS%DDAPC_RESTRAINT or PROPERTIES%ET_coupling
3230!> if(qs_section is present the DFT part is read, if ddapc_restraint_section
3231!> is present ET_COUPLING is read. Avoid having both!!!
3232! **************************************************************************************************
3233 SUBROUTINE read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
3234
3235 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
3236 TYPE(section_vals_type), OPTIONAL, POINTER :: qs_section, ddapc_restraint_section
3237
3238 INTEGER :: i, j, jj, k, n_rep
3239 INTEGER, DIMENSION(:), POINTER :: tmplist
3240 REAL(kind=dp), DIMENSION(:), POINTER :: rtmplist
3241 TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
3242 TYPE(section_vals_type), POINTER :: ddapc_section
3243
3244 IF (PRESENT(ddapc_restraint_section)) THEN
3245 IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
3246 IF (SIZE(qs_control%ddapc_restraint_control) >= 2) THEN
3247 cpabort("ET_COUPLING cannot be used in combination with a normal restraint")
3248 END IF
3249 ELSE
3250 ddapc_section => ddapc_restraint_section
3251 ALLOCATE (qs_control%ddapc_restraint_control(1))
3252 END IF
3253 END IF
3254
3255 IF (PRESENT(qs_section)) THEN
3256 NULLIFY (ddapc_section)
3257 ddapc_section => section_vals_get_subs_vals(qs_section, &
3258 "DDAPC_RESTRAINT")
3259 END IF
3260
3261 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
3262
3263 CALL ddapc_control_create(qs_control%ddapc_restraint_control(i))
3264 ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
3265
3266 CALL section_vals_val_get(ddapc_section, "STRENGTH", i_rep_section=i, &
3267 r_val=ddapc_restraint_control%strength)
3268 CALL section_vals_val_get(ddapc_section, "TARGET", i_rep_section=i, &
3269 r_val=ddapc_restraint_control%target)
3270 CALL section_vals_val_get(ddapc_section, "FUNCTIONAL_FORM", i_rep_section=i, &
3271 i_val=ddapc_restraint_control%functional_form)
3272 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
3273 n_rep_val=n_rep)
3274 CALL section_vals_val_get(ddapc_section, "TYPE_OF_DENSITY", i_rep_section=i, &
3275 i_val=ddapc_restraint_control%density_type)
3276
3277 jj = 0
3278 DO k = 1, n_rep
3279 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
3280 i_rep_val=k, i_vals=tmplist)
3281 DO j = 1, SIZE(tmplist)
3282 jj = jj + 1
3283 END DO
3284 END DO
3285 IF (jj < 1) cpabort("Need at least 1 atom to use ddapc constraints")
3286 ddapc_restraint_control%natoms = jj
3287 IF (ASSOCIATED(ddapc_restraint_control%atoms)) THEN
3288 DEALLOCATE (ddapc_restraint_control%atoms)
3289 END IF
3290 ALLOCATE (ddapc_restraint_control%atoms(ddapc_restraint_control%natoms))
3291 jj = 0
3292 DO k = 1, n_rep
3293 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
3294 i_rep_val=k, i_vals=tmplist)
3295 DO j = 1, SIZE(tmplist)
3296 jj = jj + 1
3297 ddapc_restraint_control%atoms(jj) = tmplist(j)
3298 END DO
3299 END DO
3300
3301 IF (ASSOCIATED(ddapc_restraint_control%coeff)) THEN
3302 DEALLOCATE (ddapc_restraint_control%coeff)
3303 END IF
3304 ALLOCATE (ddapc_restraint_control%coeff(ddapc_restraint_control%natoms))
3305 ddapc_restraint_control%coeff = 1.0_dp
3306
3307 CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
3308 n_rep_val=n_rep)
3309 jj = 0
3310 DO k = 1, n_rep
3311 CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
3312 i_rep_val=k, r_vals=rtmplist)
3313 DO j = 1, SIZE(rtmplist)
3314 jj = jj + 1
3315 IF (jj > ddapc_restraint_control%natoms) THEN
3316 cpabort("Need the same number of coeff as there are atoms ")
3317 END IF
3318 ddapc_restraint_control%coeff(jj) = rtmplist(j)
3319 END DO
3320 END DO
3321 IF (jj < ddapc_restraint_control%natoms .AND. jj /= 0) THEN
3322 cpabort("Need no or the same number of coeff as there are atoms.")
3323 END IF
3324 END DO
3325 k = 0
3326 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
3327 IF (qs_control%ddapc_restraint_control(i)%functional_form == &
3328 do_ddapc_constraint) k = k + 1
3329 END DO
3330 IF (k == 2) CALL cp_abort(__location__, &
3331 "Only a single constraint possible yet, try to use restraints instead ")
3332
3333 END SUBROUTINE read_ddapc_section
3334
3335! **************************************************************************************************
3336!> \brief ...
3337!> \param dft_control ...
3338!> \param efield_section ...
3339!> \param cell ...
3340! **************************************************************************************************
3341 SUBROUTINE read_efield_sections(dft_control, efield_section, cell)
3342 TYPE(dft_control_type), POINTER :: dft_control
3343 TYPE(section_vals_type), POINTER :: efield_section
3344 TYPE(cell_type), OPTIONAL, POINTER :: cell
3345
3346 CHARACTER(len=default_path_length) :: file_name
3347 INTEGER :: i, io, j, n, unit_nr
3348 LOGICAL :: amplitude_explicit, intensity_explicit
3349 REAL(kind=dp), DIMENSION(:), POINTER :: tmp_vals
3350 TYPE(efield_type), POINTER :: efield
3351 TYPE(section_vals_type), POINTER :: tmp_section
3352
3353 DO i = 1, SIZE(dft_control%efield_fields)
3354 NULLIFY (dft_control%efield_fields(i)%efield)
3355 ALLOCATE (dft_control%efield_fields(i)%efield)
3356 efield => dft_control%efield_fields(i)%efield
3357 NULLIFY (efield%envelop_i_vars, efield%envelop_r_vars)
3358 CALL section_vals_val_get(efield_section, "INTENSITY", i_rep_section=i, &
3359 r_val=efield%strength, explicit=intensity_explicit)
3360 CALL section_vals_val_get(efield_section, "AMPLITUDE", i_rep_section=i, &
3361 r_val=efield%amplitude, explicit=amplitude_explicit)
3362
3363 IF (intensity_explicit .AND. amplitude_explicit) THEN
3364 cpabort("Both INTENSITY and AMPLITUDE provided in EFIELD section.")
3365 END IF
3366
3367 IF (intensity_explicit) THEN
3368 efield%amplitude = sqrt(efield%strength/(3.50944_dp*10.0_dp**16))
3369 END IF
3370
3371 IF (amplitude_explicit) THEN
3372 efield%strength = (3.50944_dp*10.0_dp**16)*(efield%amplitude)**2
3373 END IF
3374
3375 CALL section_vals_val_get(efield_section, "POLARISATION", i_rep_section=i, &
3376 r_vals=tmp_vals)
3377 ALLOCATE (efield%polarisation(SIZE(tmp_vals)))
3378 efield%polarisation = tmp_vals
3379 IF (PRESENT(cell)) THEN
3380 IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, efield%polarisation(1:3))
3381 END IF
3382 CALL section_vals_val_get(efield_section, "PHASE", i_rep_section=i, &
3383 r_val=efield%phase_offset)
3384 CALL section_vals_val_get(efield_section, "ENVELOP", i_rep_section=i, &
3385 i_val=efield%envelop_id)
3386 CALL section_vals_val_get(efield_section, "WAVELENGTH", i_rep_section=i, &
3387 r_val=efield%wavelength)
3388 CALL section_vals_val_get(efield_section, "VEC_POT_INITIAL", i_rep_section=i, &
3389 r_vals=tmp_vals)
3390 efield%vec_pot_initial = tmp_vals
3391 IF (PRESENT(cell)) THEN
3392 IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, efield%vec_pot_initial(1:3))
3393 END IF
3394
3395 IF (efield%envelop_id == constant_env) THEN
3396 ALLOCATE (efield%envelop_i_vars(2))
3397 tmp_section => section_vals_get_subs_vals(efield_section, "CONSTANT_ENV", i_rep_section=i)
3398 CALL section_vals_val_get(tmp_section, "START_STEP", &
3399 i_val=efield%envelop_i_vars(1))
3400 CALL section_vals_val_get(tmp_section, "END_STEP", &
3401 i_val=efield%envelop_i_vars(2))
3402 ELSE IF (efield%envelop_id == gaussian_env) THEN
3403 ALLOCATE (efield%envelop_r_vars(2))
3404 tmp_section => section_vals_get_subs_vals(efield_section, "GAUSSIAN_ENV", i_rep_section=i)
3405 CALL section_vals_val_get(tmp_section, "T0", &
3406 r_val=efield%envelop_r_vars(1))
3407 CALL section_vals_val_get(tmp_section, "SIGMA", &
3408 r_val=efield%envelop_r_vars(2))
3409 ELSE IF (efield%envelop_id == ramp_env) THEN
3410 ALLOCATE (efield%envelop_i_vars(4))
3411 tmp_section => section_vals_get_subs_vals(efield_section, "RAMP_ENV", i_rep_section=i)
3412 CALL section_vals_val_get(tmp_section, "START_STEP_IN", &
3413 i_val=efield%envelop_i_vars(1))
3414 CALL section_vals_val_get(tmp_section, "END_STEP_IN", &
3415 i_val=efield%envelop_i_vars(2))
3416 CALL section_vals_val_get(tmp_section, "START_STEP_OUT", &
3417 i_val=efield%envelop_i_vars(3))
3418 CALL section_vals_val_get(tmp_section, "END_STEP_OUT", &
3419 i_val=efield%envelop_i_vars(4))
3420 ELSE IF (efield%envelop_id == custom_env) THEN
3421 tmp_section => section_vals_get_subs_vals(efield_section, "CUSTOM_ENV", i_rep_section=i)
3422 CALL section_vals_val_get(tmp_section, "EFIELD_FILE_NAME", c_val=file_name)
3423 CALL open_file(file_name=trim(file_name), file_action="READ", file_status="OLD", unit_number=unit_nr)
3424 !Determine the number of lines in file
3425 n = 0
3426 DO WHILE (.true.)
3427 READ (unit_nr, *, iostat=io)
3428 IF (io /= 0) EXIT
3429 n = n + 1
3430 END DO
3431 rewind(unit_nr)
3432 ALLOCATE (efield%envelop_r_vars(n + 1))
3433 !Store the timestep of the list in the first entry of the r_vars
3434 CALL section_vals_val_get(tmp_section, "TIMESTEP", r_val=efield%envelop_r_vars(1))
3435 !Read the file
3436 DO j = 2, n + 1
3437 READ (unit_nr, *) efield%envelop_r_vars(j)
3438 efield%envelop_r_vars(j) = cp_unit_to_cp2k(efield%envelop_r_vars(j), "volt/m")
3439 END DO
3440 CALL close_file(unit_nr)
3441 END IF
3442 END DO
3443 END SUBROUTINE read_efield_sections
3444
3445! **************************************************************************************************
3446!> \brief reads the input parameters needed real time propagation
3447!> \param dft_control ...
3448!> \param rtp_section ...
3449!> \author fschiff
3450! **************************************************************************************************
3451 SUBROUTINE read_rtp_section(dft_control, rtp_section)
3452
3453 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
3454 TYPE(section_vals_type), POINTER :: rtp_section
3455
3456 INTEGER :: i, j, n_elems
3457 INTEGER, DIMENSION(:), POINTER :: tmp
3458 LOGICAL :: is_present, linearize_bse_propagation, &
3459 local_moment_possible
3460 TYPE(section_vals_type), POINTER :: proj_mo_section, subsection
3461
3462 ALLOCATE (dft_control%rtp_control)
3463 CALL section_vals_val_get(rtp_section, "MAX_ITER", &
3464 i_val=dft_control%rtp_control%max_iter)
3465 CALL section_vals_val_get(rtp_section, "MAT_EXP", &
3466 i_val=dft_control%rtp_control%mat_exp)
3467 CALL section_vals_val_get(rtp_section, "ASPC_ORDER", &
3468 i_val=dft_control%rtp_control%aspc_order)
3469 CALL section_vals_val_get(rtp_section, "EXP_ACCURACY", &
3470 r_val=dft_control%rtp_control%eps_exp)
3471 CALL section_vals_val_get(rtp_section, "RTBSE%_SECTION_PARAMETERS_", &
3472 i_val=dft_control%rtp_control%rtp_method)
3473 CALL section_vals_val_get(rtp_section, "RTBSE%RTBSE_HAMILTONIAN", &
3474 i_val=dft_control%rtp_control%rtbse_ham)
3475 CALL section_vals_val_get(rtp_section, "RTBSE%LINEARIZED_BSE_PROPAGATION", &
3476 l_val=linearize_bse_propagation)
3477 ! Change rtp_method to linearized bse. The section parameter also feeds bs_env%rtp_method,
3478 ! which gates the W(w=0) build in the GW step - TDDFT there would dispatch the linearized
3479 ! propagator with no screened interaction to propagate with, so reject the combination.
3480 IF (linearize_bse_propagation) THEN
3481 IF (dft_control%rtp_control%rtp_method /= rtp_method_bse) THEN
3482 CALL cp_abort(__location__, &
3483 "LINEARIZED_BSE_PROPAGATION requires the RTBSE section opened as "// &
3484 "'&RTBSE' or '&RTBSE RTBSE', not '&RTBSE TDDFT'.")
3485 END IF
3486 dft_control%rtp_control%rtp_method = rtp_method_bse_linearized
3487 END IF
3488
3489 CALL section_vals_val_get(rtp_section, "PROPAGATOR", &
3490 i_val=dft_control%rtp_control%propagator)
3491 CALL section_vals_val_get(rtp_section, "EPS_ITER", &
3492 r_val=dft_control%rtp_control%eps_ener)
3493 CALL section_vals_val_get(rtp_section, "INITIAL_WFN", &
3494 i_val=dft_control%rtp_control%initial_wfn)
3495 CALL section_vals_val_get(rtp_section, "HFX_BALANCE_IN_CORE", &
3496 l_val=dft_control%rtp_control%hfx_redistribute)
3497 CALL section_vals_val_get(rtp_section, "APPLY_WFN_MIX_INIT_RESTART", &
3498 l_val=dft_control%rtp_control%apply_wfn_mix_init_restart)
3499 CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE", &
3500 l_val=dft_control%rtp_control%apply_delta_pulse)
3501 CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE_MAG", &
3502 l_val=dft_control%rtp_control%apply_delta_pulse_mag)
3503 CALL section_vals_val_get(rtp_section, "VELOCITY_GAUGE", &
3504 l_val=dft_control%rtp_control%velocity_gauge)
3505 CALL section_vals_val_get(rtp_section, "VG_COM_NL", &
3506 l_val=dft_control%rtp_control%nl_gauge_transform)
3507 CALL section_vals_val_get(rtp_section, "PERIODIC", &
3508 l_val=dft_control%rtp_control%periodic)
3509 CALL section_vals_val_get(rtp_section, "DENSITY_PROPAGATION", &
3510 l_val=dft_control%rtp_control%linear_scaling)
3511 CALL section_vals_val_get(rtp_section, "MCWEENY_MAX_ITER", &
3512 i_val=dft_control%rtp_control%mcweeny_max_iter)
3513 CALL section_vals_val_get(rtp_section, "ACCURACY_REFINEMENT", &
3514 i_val=dft_control%rtp_control%acc_ref)
3515 CALL section_vals_val_get(rtp_section, "MCWEENY_EPS", &
3516 r_val=dft_control%rtp_control%mcweeny_eps)
3517 CALL section_vals_val_get(rtp_section, "DELTA_PULSE_SCALE", &
3518 r_val=dft_control%rtp_control%delta_pulse_scale)
3519 CALL section_vals_val_get(rtp_section, "DELTA_PULSE_DIRECTION", &
3520 i_vals=tmp)
3521 dft_control%rtp_control%delta_pulse_direction = tmp
3522 CALL section_vals_val_get(rtp_section, "SC_CHECK_START", &
3523 i_val=dft_control%rtp_control%sc_check_start)
3524 proj_mo_section => section_vals_get_subs_vals(rtp_section, "PRINT%PROJECTION_MO")
3525 CALL section_vals_get(proj_mo_section, explicit=is_present)
3526 IF (is_present) THEN
3527 IF (dft_control%rtp_control%linear_scaling) THEN
3528 CALL cp_abort(__location__, &
3529 "You have defined a time dependent projection of mos, but "// &
3530 "only the density matrix is propagated (DENSITY_PROPAGATION "// &
3531 ".TRUE.). Please either use MO-based real time DFT or do not "// &
3532 "define any PRINT%PROJECTION_MO section")
3533 END IF
3534 dft_control%rtp_control%is_proj_mo = .true.
3535 ELSE
3536 dft_control%rtp_control%is_proj_mo = .false.
3537 END IF
3538 ! Moment trace
3539 local_moment_possible = (dft_control%rtp_control%rtp_method == rtp_method_bse .OR. &
3540 dft_control%rtp_control%rtp_method == rtp_method_bse_linearized) .OR. &
3541 ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
3542 ! TODO : Implement for other moment operators
3543 subsection => section_vals_get_subs_vals(rtp_section, "PRINT%MOMENTS")
3544 CALL section_vals_get(subsection, explicit=is_present)
3545 ! Trigger the flag
3546 dft_control%rtp_control%save_local_moments = &
3547 is_present .OR. dft_control%rtp_control%save_local_moments
3548 IF (is_present .AND. (.NOT. local_moment_possible)) THEN
3549 CALL cp_abort(__location__, "Moments trace printing only "// &
3550 "implemented in non-periodic systems in linear scaling. "// &
3551 "Please use DFT%PRINT%MOMENTS for other printing.")
3552 END IF
3553 CALL section_vals_val_get(rtp_section, "PRINT%MOMENTS%REFERENCE", &
3554 i_val=dft_control%rtp_control%moment_trace_ref_type)
3555 CALL section_vals_val_get(rtp_section, "PRINT%MOMENTS%REFERENCE_POINT", &
3556 r_vals=dft_control%rtp_control%moment_trace_user_ref_point)
3557 ! Moment Fourier transform
3558 subsection => section_vals_get_subs_vals(rtp_section, "PRINT%MOMENTS_FT")
3559 CALL section_vals_get(subsection, explicit=is_present)
3560 ! Trigger the flag
3561 dft_control%rtp_control%save_local_moments = &
3562 is_present .OR. dft_control%rtp_control%save_local_moments
3563 IF (is_present .AND. (.NOT. local_moment_possible)) THEN
3564 ! Not implemented
3565 CALL cp_abort(__location__, "Moments Fourier transform printing "// &
3566 "implemented only for non-periodic systems in linear scaling.")
3567 END IF
3568 ! General FT settings
3569 CALL section_vals_val_get(rtp_section, "FT%DAMPING", &
3570 r_val=dft_control%rtp_control%ft_damping)
3571 CALL section_vals_val_get(rtp_section, "FT%START_TIME", &
3572 r_val=dft_control%rtp_control%ft_t0)
3573 ! Padé settings
3574 subsection => section_vals_get_subs_vals(rtp_section, "FT%PADE")
3575 CALL section_vals_val_get(subsection, "_SECTION_PARAMETERS_", &
3576 l_val=dft_control%rtp_control%pade_requested)
3577 CALL section_vals_val_get(subsection, "E_MIN", &
3578 r_val=dft_control%rtp_control%pade_e_min)
3579 CALL section_vals_val_get(subsection, "E_STEP", &
3580 r_val=dft_control%rtp_control%pade_e_step)
3581 CALL section_vals_val_get(subsection, "E_MAX", &
3582 r_val=dft_control%rtp_control%pade_e_max)
3583 CALL section_vals_val_get(subsection, "FIT_E_MIN", &
3584 r_val=dft_control%rtp_control%pade_fit_e_min)
3585 CALL section_vals_val_get(subsection, "FIT_E_MAX", &
3586 r_val=dft_control%rtp_control%pade_fit_e_max)
3587 ! If default settings used for fit_e_min/max, rewrite with appropriate values
3588 IF (dft_control%rtp_control%pade_fit_e_min < 0) THEN
3589 dft_control%rtp_control%pade_fit_e_min = dft_control%rtp_control%pade_e_min
3590 END IF
3591 IF (dft_control%rtp_control%pade_fit_e_max < 0) THEN
3592 dft_control%rtp_control%pade_fit_e_max = dft_control%rtp_control%pade_e_max
3593 END IF
3594 ! Polarizability settings
3595 subsection => section_vals_get_subs_vals(rtp_section, "PRINT%POLARIZABILITY")
3596 CALL section_vals_get(subsection, explicit=is_present)
3597 ! Trigger the flag
3598 dft_control%rtp_control%save_local_moments = &
3599 is_present .OR. dft_control%rtp_control%save_local_moments
3600 IF (is_present .AND. (.NOT. local_moment_possible)) THEN
3601 ! Not implemented
3602 CALL cp_abort(__location__, "Polarizability printing "// &
3603 "implemented only for non-periodic systems.")
3604 END IF
3605 CALL section_vals_val_get(subsection, "ELEMENT", explicit=is_present, n_rep_val=n_elems)
3606 NULLIFY (dft_control%rtp_control%print_pol_elements)
3607 IF (is_present) THEN
3608 ! Explicit list of elements
3609 ! Allocate the array
3610 ALLOCATE (dft_control%rtp_control%print_pol_elements(n_elems, 2))
3611 DO i = 1, n_elems
3612 CALL section_vals_val_get(subsection, "ELEMENT", i_vals=tmp, i_rep_val=i)
3613 dft_control%rtp_control%print_pol_elements(i, :) = tmp(:)
3614 END DO
3615 ! Do basic sanity checks for pol_element
3616 DO i = 1, n_elems
3617 DO j = 1, 2
3618 IF (dft_control%rtp_control%print_pol_elements(i, j) > 3 .OR. &
3619 dft_control%rtp_control%print_pol_elements(i, j) < 1) THEN
3620 cpabort("Polarisation tensor element not 1,2 or 3 in at least one index")
3621 END IF
3622 END DO
3623 END DO
3624 END IF
3625
3626 ! Finally, allow printing of FT observables also in the case when they are not explicitly
3627 ! required, but they are available, i.e. non-periodic linear scaling calculation
3628 dft_control%rtp_control%save_local_moments = &
3629 dft_control%rtp_control%save_local_moments .OR. &
3630 ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
3631
3632 END SUBROUTINE read_rtp_section
3633! **************************************************************************************************
3634!> \brief Tries to guess the elements of polarization to print
3635!> \param dftc DFT parameters
3636!> \param elems 2D array, where the guessed element indeces are stored
3637!> \date 11.2025
3638!> \author Stepan Marek
3639! **************************************************************************************************
3640 SUBROUTINE guess_pol_elements(dftc, elems)
3641 TYPE(dft_control_type) :: dftc
3642 INTEGER, DIMENSION(:, :), POINTER :: elems
3643
3644 INTEGER :: i, i_nonzero, n_nonzero
3645 LOGICAL :: pol_vector_known
3646 REAL(kind=dp), DIMENSION(3) :: pol_vector
3647
3648 pol_vector_known = .false.
3649
3650 ! TODO : More relevant elements for magnetic pulse?
3651 IF (dftc%rtp_control%apply_delta_pulse .OR. dftc%rtp_control%apply_delta_pulse_mag) THEN
3652 pol_vector(:) = real(dftc%rtp_control%delta_pulse_direction(:), kind=dp)
3653 ELSE
3654 ! Maybe RT field is applied?
3655 pol_vector(:) = dftc%efield_fields(1)%efield%polarisation(:)
3656 END IF
3657 IF (dot_product(pol_vector, pol_vector) > 0.0_dp) pol_vector_known = .true.
3658
3659 IF (.NOT. pol_vector_known) THEN
3660 cpabort("Cannot guess polarization elements - please specify!")
3661 ELSE
3662 ! Check whether just one element is non-zero
3663 n_nonzero = 0
3664 DO i = 1, 3
3665 IF (pol_vector(i) /= 0.0_dp) THEN
3666 n_nonzero = n_nonzero + 1
3667 i_nonzero = i
3668 END IF
3669 END DO
3670 IF (n_nonzero > 1) THEN
3671 CALL cp_abort(__location__, &
3672 "More than one non-zero field elements - "// &
3673 "cannot guess polarizability elements - please specify!")
3674 ELSE IF (n_nonzero == 0) THEN
3675 CALL cp_abort(__location__, &
3676 "No non-zero field elements - "// &
3677 "cannot guess polarizability elements - please specify!")
3678 ELSE
3679 ! Clear guess can be made
3680 NULLIFY (elems)
3681 ALLOCATE (elems(3, 2))
3682 DO i = 1, 3
3683 elems(i, 1) = i
3684 elems(i, 2) = i_nonzero
3685 END DO
3686 END IF
3687 END IF
3688 END SUBROUTINE guess_pol_elements
3689
3690! **************************************************************************************************
3691!> \brief Parses the BLOCK_LIST keywords from the ADMM section
3692!> \param admm_control ...
3693!> \param dft_section ...
3694! **************************************************************************************************
3695 SUBROUTINE read_admm_block_list(admm_control, dft_section)
3696 TYPE(admm_control_type), POINTER :: admm_control
3697 TYPE(section_vals_type), POINTER :: dft_section
3698
3699 INTEGER :: irep, list_size, n_rep
3700 INTEGER, DIMENSION(:), POINTER :: tmplist
3701
3702 NULLIFY (tmplist)
3703
3704 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
3705 n_rep_val=n_rep)
3706
3707 ALLOCATE (admm_control%blocks(n_rep))
3708
3709 DO irep = 1, n_rep
3710 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
3711 i_rep_val=irep, i_vals=tmplist)
3712 list_size = SIZE(tmplist)
3713 ALLOCATE (admm_control%blocks(irep)%list(list_size))
3714 admm_control%blocks(irep)%list(:) = tmplist(:)
3715 END DO
3716
3717 END SUBROUTINE read_admm_block_list
3718
3719! **************************************************************************************************
3720!> \brief ...
3721!> \param dft_control ...
3722!> \param hairy_probes_section ...
3723!> \param
3724!> \param
3725! **************************************************************************************************
3726 SUBROUTINE read_hairy_probes_sections(dft_control, hairy_probes_section)
3727 TYPE(dft_control_type), POINTER :: dft_control
3728 TYPE(section_vals_type), POINTER :: hairy_probes_section
3729
3730 INTEGER :: i, j, jj, kk, n_rep
3731 INTEGER, DIMENSION(:), POINTER :: tmplist
3732
3733 DO i = 1, SIZE(dft_control%probe)
3734 NULLIFY (dft_control%probe(i)%atom_ids)
3735
3736 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, n_rep_val=n_rep)
3737 jj = 0
3738 DO kk = 1, n_rep
3739 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, i_rep_val=kk, i_vals=tmplist)
3740 jj = jj + SIZE(tmplist)
3741 END DO
3742
3743 dft_control%probe(i)%natoms = jj
3744 IF (dft_control%probe(i)%natoms < 1) THEN
3745 cpabort("Need at least 1 atom to use hair probes formalism")
3746 END IF
3747 ALLOCATE (dft_control%probe(i)%atom_ids(dft_control%probe(i)%natoms))
3748
3749 jj = 0
3750 DO kk = 1, n_rep
3751 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, i_rep_val=kk, i_vals=tmplist)
3752 DO j = 1, SIZE(tmplist)
3753 jj = jj + 1
3754 dft_control%probe(i)%atom_ids(jj) = tmplist(j)
3755 END DO
3756 END DO
3757
3758 CALL section_vals_val_get(hairy_probes_section, "MU", i_rep_section=i, r_val=dft_control%probe(i)%mu)
3759
3760 CALL section_vals_val_get(hairy_probes_section, "T", i_rep_section=i, r_val=dft_control%probe(i)%T)
3761
3762 CALL section_vals_val_get(hairy_probes_section, "ALPHA", i_rep_section=i, r_val=dft_control%probe(i)%alpha)
3763
3764 CALL section_vals_val_get(hairy_probes_section, "eps_hp", i_rep_section=i, r_val=dft_control%probe(i)%eps_hp)
3765 END DO
3766
3767 END SUBROUTINE read_hairy_probes_sections
3768! **************************************************************************************************
3769
3770END MODULE cp_control_utils
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::vandevondele2005b
integer, save, public vandevondele2005b
Definition bibliography.F:36
bibliography::umari2002
integer, save, public umari2002
Definition bibliography.F:36
bibliography::katbashev2025
integer, save, public katbashev2025
Definition bibliography.F:36
bibliography::yin2017
integer, save, public yin2017
Definition bibliography.F:36
bibliography::stewart2007
integer, save, public stewart2007
Definition bibliography.F:36
bibliography::stengel2009
integer, save, public stengel2009
Definition bibliography.F:36
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition bibliography.F:36
bibliography::andreussi2019
integer, save, public andreussi2019
Definition bibliography.F:36
bibliography::grimme2017
integer, save, public grimme2017
Definition bibliography.F:36
bibliography::lippert1999
integer, save, public lippert1999
Definition bibliography.F:36
bibliography::dewar1977
integer, save, public dewar1977
Definition bibliography.F:36
bibliography::elstner1998
integer, save, public elstner1998
Definition bibliography.F:36
bibliography::vanvoorhis2015
integer, save, public vanvoorhis2015
Definition bibliography.F:36
bibliography::repasky2002
integer, save, public repasky2002
Definition bibliography.F:36
bibliography::hu2007
integer, save, public hu2007
Definition bibliography.F:36
bibliography::andreussi2012
integer, save, public andreussi2012
Definition bibliography.F:36
bibliography::rocha2006
integer, save, public rocha2006
Definition bibliography.F:36
bibliography::lippert1997
integer, save, public lippert1997
Definition bibliography.F:36
bibliography::chai2025a
integer, save, public chai2025a
Definition bibliography.F:36
bibliography::fattebert2002
integer, save, public fattebert2002
Definition bibliography.F:36
bibliography::thiel1992
integer, save, public thiel1992
Definition bibliography.F:36
bibliography::pracht2019
integer, save, public pracht2019
Definition bibliography.F:36
bibliography::porezag1995
integer, save, public porezag1995
Definition bibliography.F:36
bibliography::souza2002
integer, save, public souza2002
Definition bibliography.F:36
bibliography::schenter2008
integer, save, public schenter2008
Definition bibliography.F:36
bibliography::krack2000
integer, save, public krack2000
Definition bibliography.F:36
bibliography::dewar1985
integer, save, public dewar1985
Definition bibliography.F:36
bibliography::stewart1989
integer, save, public stewart1989
Definition bibliography.F:36
bibliography::seifert1996
integer, save, public seifert1996
Definition bibliography.F:36
bibliography::zhechkov2005
integer, save, public zhechkov2005
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::cell_transform_input_cartesian
subroutine, public cell_transform_input_cartesian(cell, vector)
Transform a Cartesian real-space vector from the user input cell frame into CP2K's canonical internal...
Definition cell_types.F:284
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_control_types::dft_control_create
subroutine, public dft_control_create(dft_control)
allocates and perform a very basic initialization
Definition cp_control_types.F:1023
cp_control_types::fde_control_create
subroutine, public fde_control_create(fde_control)
...
Definition cp_control_types.F:1497
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition cp_control_types.F:1443
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition cp_control_types.F:1472
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition cp_control_types.F:954
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition cp_control_types.F:1419
cp_control_utils
Utilities to set up the control types.
Definition cp_control_utils.F:11
cp_control_utils::write_qs_control
subroutine, public write_qs_control(qs_control, dft_section)
Purpose: Write the QS control parameters to the output unit.
Definition cp_control_utils.F:2978
cp_control_utils::read_rixs_control
subroutine, public read_rixs_control(rixs_control, rixs_section, qs_control)
Reads the input and stores in the rixs_control_type.
Definition cp_control_utils.F:907
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section, cell)
...
Definition cp_control_utils.F:1027
cp_control_utils::read_tddfpt2_control
subroutine, public read_tddfpt2_control(t_control, t_section, qs_control)
Read TDDFPT-related input parameters.
Definition cp_control_utils.F:2199
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section, cell)
...
Definition cp_control_utils.F:120
cp_control_utils::write_admm_control
subroutine, public write_admm_control(admm_control, dft_section)
Write the ADMM control parameters to the output unit.
Definition cp_control_utils.F:2750
cp_control_utils::write_dft_control
subroutine, public write_dft_control(dft_control, dft_section)
Write the DFT control parameters to the output unit.
Definition cp_control_utils.F:2452
cp_control_utils::read_ddapc_section
subroutine, public read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
reads the input parameters needed for ddapc.
Definition cp_control_utils.F:3234
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:932
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:323
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:123
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1073
cp_parser_methods
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_methods.F:20
cp_parser_methods::parser_read_line
subroutine, public parser_read_line(parser, nline, at_end)
Read the next line from a logical unit "unit" (I/O node only). Skip (nline-1) lines and skip also all...
Definition cp_parser_methods.F:147
cp_parser_types
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_types.F:21
cp_parser_types::parser_reset
subroutine, public parser_reset(parser)
Resets the parser: rewinding the unit and re-initializing all parser structures.
Definition cp_parser_types.F:229
cp_parser_types::parser_release
subroutine, public parser_release(parser)
releases the parser
Definition cp_parser_types.F:109
cp_parser_types::parser_create
subroutine, public parser_create(parser, file_name, unit_nr, para_env, end_section_label, separator_chars, comment_char, continuation_char, quote_char, section_char, parse_white_lines, initial_variables, apply_preprocessing)
Start a parser run. Initial variables allow to @SET stuff before opening the file.
Definition cp_parser_types.F:147
cp_spline_utils
utils to manipulate splines on the regular grid of a pw
Definition cp_spline_utils.F:14
cp_spline_utils::pw_interp
integer, parameter, public pw_interp
Definition cp_spline_utils.F:38
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition cp_units.F:1251
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1222
eeq_input
Input definition and setup for EEQ model.
Definition eeq_input.F:12
eeq_input::read_eeq_param
subroutine, public read_eeq_param(eeq_section, eeq_sparam)
...
Definition eeq_input.F:123
force_fields_input
Definition force_fields_input.F:20
force_fields_input::read_gp_section
subroutine, public read_gp_section(nonbonded, section, start)
Reads the GENPOT - generic potential section.
Definition force_fields_input.F:1406
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition input_constants.F:615
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:610
input_constants::rtp_method_bse_linearized
integer, parameter, public rtp_method_bse_linearized
Definition input_constants.F:1012
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:270
input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition input_constants.F:906
input_constants::do_se_lr_ewald_gks
integer, parameter, public do_se_lr_ewald_gks
Definition input_constants.F:301
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:921
input_constants::gfn1xtb
integer, parameter, public gfn1xtb
Definition input_constants.F:1433
input_constants::do_s2_restraint
integer, parameter, public do_s2_restraint
Definition input_constants.F:808
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:906
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:270
input_constants::do_s2_constraint
integer, parameter, public do_s2_constraint
Definition input_constants.F:808
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:520
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:270
input_constants::gapw_1c_large
integer, parameter, public gapw_1c_large
Definition input_constants.F:248
input_constants::tblite_scc_mixer_cp2k
integer, parameter, public tblite_scc_mixer_cp2k
Definition input_constants.F:1439
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:270
input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition input_constants.F:906
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:270
input_constants::do_ddapc_constraint
integer, parameter, public do_ddapc_constraint
Definition input_constants.F:768
input_constants::tblite_scc_mixer_none
integer, parameter, public tblite_scc_mixer_none
Definition input_constants.F:1439
input_constants::tblite_mixer_memory_inherit
integer, parameter, public tblite_mixer_memory_inherit
Definition input_constants.F:1445
input_constants::do_se_lr_none
integer, parameter, public do_se_lr_none
Definition input_constants.F:301
input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition input_constants.F:906
input_constants::do_se_lr_ewald
integer, parameter, public do_se_lr_ewald
Definition input_constants.F:301
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:915
input_constants::ramp_env
integer, parameter, public ramp_env
Definition input_constants.F:1003
input_constants::tblite_solver_gvd
integer, parameter, public tblite_solver_gvd
Definition input_constants.F:1459
input_constants::do_se_is_kdso_d
integer, parameter, public do_se_is_kdso_d
Definition input_constants.F:297
input_constants::gapw_1c_medium
integer, parameter, public gapw_1c_medium
Definition input_constants.F:248
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:921
input_constants::tblite_cli_solution_state_gsolv
integer, parameter, public tblite_cli_solution_state_gsolv
Definition input_constants.F:1474
input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:936
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:671
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:615
input_constants::constant_env
integer, parameter, public constant_env
Definition input_constants.F:1003
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1220
input_constants::tblite_cli_solvation_gb
integer, parameter, public tblite_cli_solvation_gb
Definition input_constants.F:1463
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1220
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:610
input_constants::sccs_derivative_cd5
integer, parameter, public sccs_derivative_cd5
Definition input_constants.F:1270
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:921
input_constants::tblite_solver_gvr
integer, parameter, public tblite_solver_gvr
Definition input_constants.F:1459
input_constants::sccs_saa_andreussi
integer, parameter, public sccs_saa_andreussi
Definition input_constants.F:1265
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:936
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:915
input_constants::tblite_scc_mixer_tblite
integer, parameter, public tblite_scc_mixer_tblite
Definition input_constants.F:1439
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:915
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:270
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:921
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:921
input_constants::gapw_1c_small
integer, parameter, public gapw_1c_small
Definition input_constants.F:248
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:921
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:906
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:270
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:921
input_constants::tblite_cli_solvation_alpb
integer, parameter, public tblite_cli_solvation_alpb
Definition input_constants.F:1463
input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:936
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:921
input_constants::tblite_cli_born_kernel_auto
integer, parameter, public tblite_cli_born_kernel_auto
Definition input_constants.F:1470
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:270
input_constants::gapw_1c_orb
integer, parameter, public gapw_1c_orb
Definition input_constants.F:248
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:921
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:671
input_constants::do_pwgrid_ns_fullspace
integer, parameter, public do_pwgrid_ns_fullspace
Definition input_constants.F:254
input_constants::gapw_1c_very_large
integer, parameter, public gapw_1c_very_large
Definition input_constants.F:248
input_constants::rtp_method_bse
integer, parameter, public rtp_method_bse
Definition input_constants.F:1012
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:270
input_constants::admms_type
integer, parameter, public admms_type
Definition input_constants.F:936
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:915
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:906
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1265
input_constants::tblite_scc_mixer_auto
integer, parameter, public tblite_scc_mixer_auto
Definition input_constants.F:1439
input_constants::gaussian_env
integer, parameter, public gaussian_env
Definition input_constants.F:1003
input_constants::tblite_cli_solvation_cpcm
integer, parameter, public tblite_cli_solvation_cpcm
Definition input_constants.F:1463
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1270
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:270
input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:671
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:270
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:270
input_constants::tddfpt_dipole_length
integer, parameter, public tddfpt_dipole_length
Definition input_constants.F:744
input_constants::tblite_cli_solvation_gbe
integer, parameter, public tblite_cli_solvation_gbe
Definition input_constants.F:1463
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1270
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:623
input_constants::do_pwgrid_spherical
integer, parameter, public do_pwgrid_spherical
Definition input_constants.F:254
input_constants::gfn_tblite
integer, parameter, public gfn_tblite
Definition input_constants.F:1433
input_constants::do_se_lr_ewald_r3
integer, parameter, public do_se_lr_ewald_r3
Definition input_constants.F:301
input_constants::do_se_is_kdso
integer, parameter, public do_se_is_kdso
Definition input_constants.F:297
input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition input_constants.F:906
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:270
input_constants::tblite_cli_solvation_gbsa
integer, parameter, public tblite_cli_solvation_gbsa
Definition input_constants.F:1463
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:610
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:610
input_constants::do_se_is_slater
integer, parameter, public do_se_is_slater
Definition input_constants.F:297
input_constants::custom_env
integer, parameter, public custom_env
Definition input_constants.F:1003
input_constants::tblite_guess_ceh
integer, parameter, public tblite_guess_ceh
Definition input_constants.F:1454
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:270
input_constants::do_ddapc_restraint
integer, parameter, public do_ddapc_restraint
Definition input_constants.F:768
input_constants::do_pwgrid_ns_halfspace
integer, parameter, public do_pwgrid_ns_halfspace
Definition input_constants.F:254
input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition input_constants.F:1270
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:270
input_constants::admmq_type
integer, parameter, public admmq_type
Definition input_constants.F:936
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1265
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:610
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:933
input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:936
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:270
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:933
input_constants::real_time_propagation
integer, parameter, public real_time_propagation
Definition input_constants.F:131
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:164
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:270
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:921
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:164
input_cp2k_check
checks the input and perform some automatic "magic" on it
Definition input_cp2k_check.F:14
input_cp2k_check::xc_functionals_expand
subroutine, public xc_functionals_expand(functionals, xc_section)
expand a shortcutted functional section
Definition input_cp2k_check.F:171
input_cp2k_dft
function that build the dft section of the input
Definition input_cp2k_dft.F:14
input_cp2k_dft::create_dft_section
subroutine, public create_dft_section(section)
creates the dft section
Definition input_cp2k_dft.F:123
input_enumeration_types
represents an enumeration, i.e. a mapping between integers and strings
Definition input_enumeration_types.F:14
input_enumeration_types::enum_i2c
character(len=default_string_length) function, public enum_i2c(enum, i)
maps an integer to a string
Definition input_enumeration_types.F:152
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_get
subroutine, public keyword_get(keyword, names, usage, description, type_of_var, n_var, default_value, lone_keyword_value, repeats, enum, citations)
...
Definition input_keyword_types.F:489
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1233
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:985
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:735
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_section_types::section_get_keyword
recursive type(keyword_type) function, pointer, public section_get_keyword(section, keyword_name)
returns the requested keyword
Definition input_section_types.F:481
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:708
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::fourpi
real(kind=dp), parameter, public fourpi
Definition mathconstants.F:113
pair_potential_types
Definition pair_potential_types.F:14
pair_potential_types::pair_potential_reallocate
subroutine, public pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, nequip, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace)
Cleans the potential parameter type.
Definition pair_potential_types.F:1092
periodic_table
Periodic Table related data definitions.
Definition periodic_table.F:28
periodic_table::get_ptable_info
subroutine, public get_ptable_info(symbol, number, amass, ielement, covalent_radius, metallic_radius, vdw_radius, found)
Pass information about the kind given the element symbol.
Definition periodic_table.F:85
qs_cdft_utils
Utility subroutines for CDFT calculations.
Definition qs_cdft_utils.F:14
qs_cdft_utils::read_cdft_control_section
subroutine, public read_cdft_control_section(qs_control, cdft_control_section)
reads the input parameters needed for CDFT with OT
Definition qs_cdft_utils.F:730
smeagol_control_types
Input control types for NEGF/SMEAGOL transport calculations.
Definition smeagol_control_types.F:15
smeagol_control_types::read_smeagol_control
subroutine, public read_smeagol_control(smeagol_control, smeagol_section)
Read SMEAGOL-related input parameters.
Definition smeagol_control_types.F:393
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3362
util
All kind of helpful little routines.
Definition util.F:14
xas_tdp_types
Define XAS TDP control type and associated create, release, etc subroutines, as well as XAS TDP envir...
Definition xas_tdp_types.F:13
xas_tdp_types::read_xas_tdp_control
subroutine, public read_xas_tdp_control(xas_tdp_control, xas_tdp_section)
Reads the inputs and stores in xas_tdp_control_type.
Definition xas_tdp_types.F:486
xc_input_constants
input constants for xc
Definition xc_input_constants.F:10
xc_input_constants::xc_deriv_collocate
integer, parameter, public xc_deriv_collocate
Definition xc_input_constants.F:14
xc_write_output
Writes information on XC functionals to output.
Definition xc_write_output.F:11
xc_write_output::xc_write
subroutine, public xc_write(iounit, xc_section, lsd)
...
Definition xc_write_output.F:44
xc
Exchange and Correlation functional calculations.
Definition xc.F:17
xc::xc_uses_norm_drho
logical function, public xc_uses_norm_drho(xc_fun_section, lsd)
...
Definition xc.F:119
xc::xc_uses_kinetic_energy_density
logical function, public xc_uses_kinetic_energy_density(xc_fun_section, lsd)
...
Definition xc.F:99
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_control_types::admm_control_type
Definition cp_control_types.F:464
cp_control_types::ddapc_restraint_type
Definition cp_control_types.F:435
cp_control_types::dft_control_type
Definition cp_control_types.F:780
cp_control_types::efield_type
Definition cp_control_types.F:392
cp_control_types::qs_control_type
Definition cp_control_types.F:521
cp_control_types::rixs_control_type
Definition cp_control_types.F:764
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:656
cp_control_types::xtb_control_type
Definition cp_control_types.F:256
cp_control_types::xtb_reference_cli_type
Definition cp_control_types.F:224
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_parser_types::cp_parser_type
represent a parser
Definition cp_parser_types.F:77
input_enumeration_types::enumeration_type
Definition input_enumeration_types.F:43
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127