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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, asgeirsson2017, bannwarth2019, caldeweyher2017, caldeweyher2020, dewar1977, &
14 dewar1985, elstner1998, fattebert2002, grimme2017, hu2007, krack2000, lippert1997, &
15 lippert1999, porezag1995, pracht2019, repasky2002, rocha2006, schenter2008, seifert1996, &
16 souza2002, stengel2009, stewart1989, stewart2007, thiel1992, umari2002, vanvoorhis2015, &
17 vandevondele2005a, vandevondele2005b, yin2017, zhechkov2005, cite_reference
18 USE cp_control_types, ONLY: &
19 admm_control_create, admm_control_type, ddapc_control_create, ddapc_restraint_type, &
20 dft_control_create, dft_control_type, efield_type, expot_control_create, &
21 maxwell_control_create, qs_control_type, rixs_control_type, tddfpt2_control_type, &
22 xtb_control_type
23 USE cp_files, ONLY: close_file,&
24 open_file
25 USE cp_log_handling, ONLY: cp_get_default_logger,&
26 cp_logger_type
27 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
28 cp_print_key_unit_nr
29 USE cp_parser_methods, ONLY: parser_read_line
30 USE cp_parser_types, ONLY: cp_parser_type,&
31 parser_create,&
32 parser_release,&
33 parser_reset
34 USE cp_units, ONLY: cp_unit_from_cp2k,&
35 cp_unit_to_cp2k
36 USE eeq_input, ONLY: read_eeq_param
37 USE force_fields_input, ONLY: read_gp_section
38 USE input_constants, ONLY: &
39 admm1_type, admm2_type, admmp_type, admmq_type, admms_type, constant_env, custom_env, &
40 do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
41 do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
42 do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
43 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
44 do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
45 do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
46 do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
47 do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
48 do_admm_purify_none, do_admm_purify_none_dm, do_ddapc_constraint, do_ddapc_restraint, &
49 do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
50 do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
51 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
52 do_method_rm1, do_method_xtb, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, &
53 do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, &
54 do_se_is_slater, do_se_lr_ewald, do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, &
55 gapw_1c_large, gapw_1c_medium, gapw_1c_orb, gapw_1c_small, gapw_1c_very_large, &
56 gaussian_env, no_admm_type, numerical, ramp_env, real_time_propagation, rtp_method_bse, &
57 sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
58 sccs_derivative_fft, sccs_fattebert_gygi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, &
59 sic_mauri_spz, sic_mauri_us, sic_none, slater, tddfpt_dipole_length, tddfpt_kernel_stda, &
60 use_mom_ref_user, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
61 USE input_cp2k_check, ONLY: xc_functionals_expand
62 USE input_cp2k_dft, ONLY: create_dft_section
63 USE input_enumeration_types, ONLY: enum_i2c,&
64 enumeration_type
65 USE input_keyword_types, ONLY: keyword_get,&
66 keyword_type
67 USE input_section_types, ONLY: &
68 section_get_ival, section_get_keyword, section_release, section_type, section_vals_get, &
69 section_vals_get_subs_vals, section_vals_type, section_vals_val_get, section_vals_val_set
70 USE kinds, ONLY: default_path_length,&
71 default_string_length,&
72 dp
73 USE mathconstants, ONLY: fourpi
74 USE pair_potential_types, ONLY: pair_potential_reallocate
75 USE periodic_table, ONLY: get_ptable_info
76 USE qs_cdft_utils, ONLY: read_cdft_control_section
77 USE smeagol_control_types, ONLY: read_smeagol_control
78 USE string_utilities, ONLY: uppercase
79 USE util, ONLY: sort
80 USE xas_tdp_types, ONLY: read_xas_tdp_control
81 USE xc, ONLY: xc_uses_kinetic_energy_density,&
82 xc_uses_norm_drho
83 USE xc_input_constants, ONLY: xc_deriv_collocate
84 USE xc_write_output, ONLY: xc_write
85#include "./base/base_uses.f90"
86
87 IMPLICIT NONE
88
89 PRIVATE
90
91 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_utils'
92
93 PUBLIC :: read_dft_control, &
94 read_rixs_control, &
95 read_mgrid_section, &
96 read_qs_section, &
97 read_tddfpt2_control, &
98 write_dft_control, &
99 write_qs_control, &
100 write_admm_control, &
101 read_ddapc_section
102CONTAINS
103
104! **************************************************************************************************
105!> \brief ...
106!> \param dft_control ...
107!> \param dft_section ...
108! **************************************************************************************************
109 SUBROUTINE read_dft_control(dft_control, dft_section)
110 TYPE(dft_control_type), POINTER :: dft_control
111 TYPE(section_vals_type), POINTER :: dft_section
112
113 CHARACTER(len=default_path_length) :: basis_set_file_name, &
114 intensities_file_name, &
115 potential_file_name
116 CHARACTER(LEN=default_string_length), &
117 DIMENSION(:), POINTER :: tmpstringlist
118 INTEGER :: admmtype, irep, isize, method_id, nrep, &
119 xc_deriv_method_id
120 LOGICAL :: at_end, do_hfx, do_ot, do_rpa_admm, do_rtp, exopt1, exopt2, exopt3, explicit, &
121 is_present, l_param, local_moment_possible, not_se, was_present
122 REAL(kind=dp) :: density_cut, gradient_cut, tau_cut
123 REAL(kind=dp), DIMENSION(:), POINTER :: pol
124 TYPE(cp_logger_type), POINTER :: logger
125 TYPE(cp_parser_type) :: parser
126 TYPE(section_vals_type), POINTER :: hairy_probes_section, hfx_section, maxwell_section, &
127 sccs_section, scf_section, tmp_section, xc_fun_section, xc_section
128
129 was_present = .false.
130
131 logger => cp_get_default_logger()
132
133 NULLIFY (tmp_section, xc_fun_section, xc_section)
134 ALLOCATE (dft_control)
135 CALL dft_control_create(dft_control)
136 ! determine wheather this is a semiempirical or DFTB run
137 ! --> (no XC section needs to be provided)
138 not_se = .true.
139 CALL section_vals_val_get(dft_section, "QS%METHOD", i_val=method_id)
140 SELECT CASE (method_id)
141 CASE (do_method_dftb, do_method_xtb, do_method_mndo, do_method_am1, do_method_pm3, do_method_pnnl, &
142 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_mndod)
143 not_se = .false.
144 END SELECT
145 ! Check for XC section and XC_FUNCTIONAL section
146 xc_section => section_vals_get_subs_vals(dft_section, "XC")
147 CALL section_vals_get(xc_section, explicit=is_present)
148 IF (.NOT. is_present .AND. not_se) THEN
149 cpabort("XC section missing.")
150 END IF
151 IF (is_present) THEN
152 CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
153 CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
154 CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
155 ! Perform numerical stability checks and possibly correct the issues
156 IF (density_cut <= epsilon(0.0_dp)*100.0_dp) &
157 CALL cp_warn(__location__, &
158 "DENSITY_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
159 "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
160 density_cut = max(epsilon(0.0_dp)*100.0_dp, density_cut)
161 IF (gradient_cut <= epsilon(0.0_dp)*100.0_dp) &
162 CALL cp_warn(__location__, &
163 "GRADIENT_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
164 "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
165 gradient_cut = max(epsilon(0.0_dp)*100.0_dp, gradient_cut)
166 IF (tau_cut <= epsilon(0.0_dp)*100.0_dp) &
167 CALL cp_warn(__location__, &
168 "TAU_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
169 "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
170 tau_cut = max(epsilon(0.0_dp)*100.0_dp, tau_cut)
171 CALL section_vals_val_set(xc_section, "density_cutoff", r_val=density_cut)
172 CALL section_vals_val_set(xc_section, "gradient_cutoff", r_val=gradient_cut)
173 CALL section_vals_val_set(xc_section, "tau_cutoff", r_val=tau_cut)
174 END IF
175 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
176 CALL section_vals_get(xc_fun_section, explicit=is_present)
177 IF (.NOT. is_present .AND. not_se) THEN
178 cpabort("XC_FUNCTIONAL section missing.")
179 END IF
180 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
181 CALL section_vals_val_get(dft_section, "UKS", l_val=dft_control%uks)
182 CALL section_vals_val_get(dft_section, "ROKS", l_val=dft_control%roks)
183 IF (dft_control%uks .OR. dft_control%roks) THEN
184 dft_control%nspins = 2
185 ELSE
186 dft_control%nspins = 1
187 END IF
188
189 dft_control%lsd = (dft_control%nspins > 1)
190 dft_control%use_kinetic_energy_density = xc_uses_kinetic_energy_density(xc_fun_section, dft_control%lsd)
191
192 xc_deriv_method_id = section_get_ival(xc_section, "XC_GRID%XC_DERIV")
193 dft_control%drho_by_collocation = (xc_uses_norm_drho(xc_fun_section, dft_control%lsd) &
194 .AND. (xc_deriv_method_id == xc_deriv_collocate))
195 IF (dft_control%drho_by_collocation) THEN
196 cpabort("derivatives by collocation not implemented")
197 END IF
198
199 ! Automatic auxiliary basis set generation
200 CALL section_vals_val_get(dft_section, "AUTO_BASIS", n_rep_val=nrep)
201 DO irep = 1, nrep
202 CALL section_vals_val_get(dft_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
203 IF (SIZE(tmpstringlist) == 2) THEN
204 CALL uppercase(tmpstringlist(2))
205 SELECT CASE (tmpstringlist(2))
206 CASE ("X")
207 isize = -1
208 CASE ("SMALL")
209 isize = 0
210 CASE ("MEDIUM")
211 isize = 1
212 CASE ("LARGE")
213 isize = 2
214 CASE ("HUGE")
215 isize = 3
216 CASE DEFAULT
217 cpwarn("Unknown basis size in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
218 END SELECT
219 !
220 SELECT CASE (tmpstringlist(1))
221 CASE ("X")
222 CASE ("RI_AUX")
223 dft_control%auto_basis_ri_aux = isize
224 CASE ("AUX_FIT")
225 dft_control%auto_basis_aux_fit = isize
226 CASE ("LRI_AUX")
227 dft_control%auto_basis_lri_aux = isize
228 CASE ("P_LRI_AUX")
229 dft_control%auto_basis_p_lri_aux = isize
230 CASE ("RI_HXC")
231 dft_control%auto_basis_ri_hxc = isize
232 CASE ("RI_XAS")
233 dft_control%auto_basis_ri_xas = isize
234 CASE ("RI_HFX")
235 dft_control%auto_basis_ri_hfx = isize
236 CASE DEFAULT
237 cpwarn("Unknown basis type in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
238 END SELECT
239 ELSE
240 CALL cp_abort(__location__, &
241 "AUTO_BASIS keyword in &DFT section has a wrong number of arguments.")
242 END IF
243 END DO
244
245 !! check if we do wavefunction fitting
246 tmp_section => section_vals_get_subs_vals(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD")
247 CALL section_vals_get(tmp_section, explicit=is_present)
248 !
249 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
250 CALL section_vals_get(hfx_section, explicit=do_hfx)
251 CALL section_vals_val_get(xc_section, "WF_CORRELATION%RI_RPA%ADMM", l_val=do_rpa_admm)
252 is_present = is_present .AND. (do_hfx .OR. do_rpa_admm)
253 !
254 dft_control%do_admm = is_present
255 dft_control%do_admm_mo = .false.
256 dft_control%do_admm_dm = .false.
257 IF (is_present) THEN
258 do_ot = .false.
259 CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=do_ot)
260 CALL admm_control_create(dft_control%admm_control)
261
262 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_TYPE", i_val=admmtype)
263 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", explicit=exopt1)
264 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", explicit=exopt2)
265 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", explicit=exopt3)
266 dft_control%admm_control%admm_type = admmtype
267 SELECT CASE (admmtype)
268 CASE (no_admm_type)
269 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
270 dft_control%admm_control%purification_method = method_id
271 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", i_val=method_id)
272 dft_control%admm_control%method = method_id
273 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", i_val=method_id)
274 dft_control%admm_control%scaling_model = method_id
275 CASE (admm1_type)
276 ! METHOD BASIS_PROJECTION
277 ! ADMM_PURIFICATION_METHOD choose
278 ! EXCH_SCALING_MODEL NONE
279 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
280 dft_control%admm_control%purification_method = method_id
281 dft_control%admm_control%method = do_admm_basis_projection
282 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
283 CASE (admm2_type)
284 ! METHOD BASIS_PROJECTION
285 ! ADMM_PURIFICATION_METHOD NONE
286 ! EXCH_SCALING_MODEL NONE
287 dft_control%admm_control%purification_method = do_admm_purify_none
288 dft_control%admm_control%method = do_admm_basis_projection
289 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
290 CASE (admms_type)
291 ! ADMM_PURIFICATION_METHOD NONE
292 ! METHOD CHARGE_CONSTRAINED_PROJECTION
293 ! EXCH_SCALING_MODEL MERLOT
294 dft_control%admm_control%purification_method = do_admm_purify_none
295 dft_control%admm_control%method = do_admm_charge_constrained_projection
296 dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
297 CASE (admmp_type)
298 ! ADMM_PURIFICATION_METHOD NONE
299 ! METHOD BASIS_PROJECTION
300 ! EXCH_SCALING_MODEL MERLOT
301 dft_control%admm_control%purification_method = do_admm_purify_none
302 dft_control%admm_control%method = do_admm_basis_projection
303 dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
304 CASE (admmq_type)
305 ! ADMM_PURIFICATION_METHOD NONE
306 ! METHOD CHARGE_CONSTRAINED_PROJECTION
307 ! EXCH_SCALING_MODEL NONE
308 dft_control%admm_control%purification_method = do_admm_purify_none
309 dft_control%admm_control%method = do_admm_charge_constrained_projection
310 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
311 CASE DEFAULT
312 CALL cp_abort(__location__, &
313 "ADMM_TYPE keyword in &AUXILIARY_DENSITY_MATRIX_METHOD section has a wrong value.")
314 END SELECT
315
316 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EPS_FILTER", &
317 r_val=dft_control%admm_control%eps_filter)
318
319 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_CORRECTION_FUNC", i_val=method_id)
320 dft_control%admm_control%aux_exch_func = method_id
321
322 ! parameters for X functional
323 dft_control%admm_control%aux_exch_func_param = .false.
324 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A1", explicit=explicit, &
325 r_val=dft_control%admm_control%aux_x_param(1))
326 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
327 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A2", explicit=explicit, &
328 r_val=dft_control%admm_control%aux_x_param(2))
329 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
330 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_GAMMA", explicit=explicit, &
331 r_val=dft_control%admm_control%aux_x_param(3))
332 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
333
334 CALL read_admm_block_list(dft_control%admm_control, dft_section)
335
336 ! check for double assignments
337 SELECT CASE (admmtype)
338 CASE (admm2_type)
339 IF (exopt2) CALL cp_warn(__location__, &
340 "Value of ADMM_PURIFICATION_METHOD keyword will be overwritten with ADMM_TYPE selections.")
341 IF (exopt3) CALL cp_warn(__location__, &
342 "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
343 CASE (admm1_type, admms_type, admmp_type, admmq_type)
344 IF (exopt1) CALL cp_warn(__location__, &
345 "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
346 IF (exopt2) CALL cp_warn(__location__, &
347 "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
348 IF (exopt3) CALL cp_warn(__location__, &
349 "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
350 END SELECT
351
352 ! In the case of charge-constrained projection (e.g. according to Merlot),
353 ! there is no purification needed and hence, do_admm_purify_none has to be set.
354
355 IF ((dft_control%admm_control%method == do_admm_blocking_purify_full .OR. &
356 dft_control%admm_control%method == do_admm_blocked_projection) &
357 .AND. dft_control%admm_control%scaling_model == do_admm_exch_scaling_merlot) THEN
358 cpabort("ADMM: Blocking and Merlot scaling are mutually exclusive.")
359 END IF
360
361 IF (dft_control%admm_control%method == do_admm_charge_constrained_projection .AND. &
362 dft_control%admm_control%purification_method /= do_admm_purify_none) THEN
363 CALL cp_abort(__location__, &
364 "ADMM: In the case of METHOD=CHARGE_CONSTRAINED_PROJECTION, "// &
365 "ADMM_PURIFICATION_METHOD=NONE has to be set.")
366 END IF
367
368 IF (dft_control%admm_control%purification_method == do_admm_purify_mo_diag .OR. &
369 dft_control%admm_control%purification_method == do_admm_purify_mo_no_diag) THEN
370 IF (dft_control%admm_control%method /= do_admm_basis_projection) &
371 cpabort("ADMM: Chosen purification requires BASIS_PROJECTION")
372
373 IF (.NOT. do_ot) cpabort("ADMM: MO-based purification requires OT.")
374 END IF
375
376 IF (dft_control%admm_control%purification_method == do_admm_purify_none_dm .OR. &
377 dft_control%admm_control%purification_method == do_admm_purify_mcweeny) THEN
378 dft_control%do_admm_dm = .true.
379 ELSE
380 dft_control%do_admm_mo = .true.
381 END IF
382 END IF
383
384 ! Set restricted to true, if both OT and ROKS are requested
385 !MK in principle dft_control%restricted could be dropped completely like the
386 !MK input key by using only dft_control%roks now
387 CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=l_param)
388 dft_control%restricted = (dft_control%roks .AND. l_param)
389
390 CALL section_vals_val_get(dft_section, "CHARGE", i_val=dft_control%charge)
391 CALL section_vals_val_get(dft_section, "MULTIPLICITY", i_val=dft_control%multiplicity)
392 CALL section_vals_val_get(dft_section, "RELAX_MULTIPLICITY", r_val=dft_control%relax_multiplicity)
393 IF (dft_control%relax_multiplicity > 0.0_dp) THEN
394 IF (.NOT. dft_control%uks) &
395 CALL cp_abort(__location__, "The option RELAX_MULTIPLICITY is only valid for "// &
396 "unrestricted Kohn-Sham (UKS) calculations")
397 END IF
398
399 !Read the HAIR PROBES input section if present
400 hairy_probes_section => section_vals_get_subs_vals(dft_section, "HAIRY_PROBES")
401 CALL section_vals_get(hairy_probes_section, n_repetition=nrep, explicit=is_present)
402
403 IF (is_present) THEN
404 dft_control%hairy_probes = .true.
405 ALLOCATE (dft_control%probe(nrep))
406 CALL read_hairy_probes_sections(dft_control, hairy_probes_section)
407 END IF
408
409 ! check for the presence of the low spin roks section
410 tmp_section => section_vals_get_subs_vals(dft_section, "LOW_SPIN_ROKS")
411 CALL section_vals_get(tmp_section, explicit=dft_control%low_spin_roks)
412
413 dft_control%sic_method_id = sic_none
414 dft_control%sic_scaling_a = 1.0_dp
415 dft_control%sic_scaling_b = 1.0_dp
416
417 ! DFT+U
418 dft_control%dft_plus_u = .false.
419 CALL section_vals_val_get(dft_section, "PLUS_U_METHOD", i_val=method_id)
420 dft_control%plus_u_method_id = method_id
421
422 ! Smearing in use
423 dft_control%smear = .false.
424
425 ! Surface dipole correction
426 dft_control%correct_surf_dip = .false.
427 CALL section_vals_val_get(dft_section, "SURFACE_DIPOLE_CORRECTION", l_val=dft_control%correct_surf_dip)
428 CALL section_vals_val_get(dft_section, "SURF_DIP_DIR", i_val=dft_control%dir_surf_dip)
429 dft_control%pos_dir_surf_dip = -1.0_dp
430 CALL section_vals_val_get(dft_section, "SURF_DIP_POS", r_val=dft_control%pos_dir_surf_dip)
431 ! another logical variable, surf_dip_correct_switch, is introduced for
432 ! implementation of "SURF_DIP_SWITCH" [SGh]
433 dft_control%switch_surf_dip = .false.
434 dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
435 CALL section_vals_val_get(dft_section, "SURF_DIP_SWITCH", l_val=dft_control%switch_surf_dip)
436 dft_control%correct_el_density_dip = .false.
437 CALL section_vals_val_get(dft_section, "CORE_CORR_DIP", l_val=dft_control%correct_el_density_dip)
438 IF (dft_control%correct_el_density_dip) THEN
439 IF (dft_control%correct_surf_dip) THEN
440 ! Do nothing, move on
441 ELSE
442 dft_control%correct_el_density_dip = .false.
443 cpwarn("CORE_CORR_DIP keyword is activated only if SURFACE_DIPOLE_CORRECTION is TRUE")
444 END IF
445 END IF
446
447 CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
448 c_val=basis_set_file_name)
449 CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
450 c_val=potential_file_name)
451
452 ! Read the input section
453 tmp_section => section_vals_get_subs_vals(dft_section, "sic")
454 CALL section_vals_val_get(tmp_section, "SIC_METHOD", &
455 i_val=dft_control%sic_method_id)
456 CALL section_vals_val_get(tmp_section, "ORBITAL_SET", &
457 i_val=dft_control%sic_list_id)
458 CALL section_vals_val_get(tmp_section, "SIC_SCALING_A", &
459 r_val=dft_control%sic_scaling_a)
460 CALL section_vals_val_get(tmp_section, "SIC_SCALING_B", &
461 r_val=dft_control%sic_scaling_b)
462
463 do_rtp = .false.
464 tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
465 CALL section_vals_get(tmp_section, explicit=is_present)
466 IF (is_present) THEN
467 CALL read_rtp_section(dft_control, tmp_section)
468 do_rtp = .true.
469 END IF
470
471 ! Read the input section
472 tmp_section => section_vals_get_subs_vals(dft_section, "XAS")
473 CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_calculation)
474 IF (dft_control%do_xas_calculation) THEN
475 ! Override with section parameter
476 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
477 l_val=dft_control%do_xas_calculation)
478 END IF
479
480 tmp_section => section_vals_get_subs_vals(dft_section, "XAS_TDP")
481 CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_tdp_calculation)
482 IF (dft_control%do_xas_tdp_calculation) THEN
483 ! Override with section parameter
484 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
485 l_val=dft_control%do_xas_tdp_calculation)
486 END IF
487
488 ! Read the finite field input section
489 dft_control%apply_efield = .false.
490 dft_control%apply_efield_field = .false. !this is for RTP
491 dft_control%apply_vector_potential = .false. !this is for RTP
492 tmp_section => section_vals_get_subs_vals(dft_section, "EFIELD")
493 CALL section_vals_get(tmp_section, n_repetition=nrep, explicit=is_present)
494 IF (is_present) THEN
495 ALLOCATE (dft_control%efield_fields(nrep))
496 CALL read_efield_sections(dft_control, tmp_section)
497 IF (do_rtp) THEN
498 IF (.NOT. dft_control%rtp_control%velocity_gauge) THEN
499 dft_control%apply_efield_field = .true.
500 ELSE
501 dft_control%apply_vector_potential = .true.
502 ! Use this input value of vector potential to (re)start RTP
503 dft_control%rtp_control%vec_pot = dft_control%efield_fields(1)%efield%vec_pot_initial
504 END IF
505 ELSE
506 dft_control%apply_efield = .true.
507 cpassert(nrep == 1)
508 END IF
509 END IF
510
511 ! Now, can try to guess polarisation in rtp
512 IF (do_rtp) THEN
513 ! tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION%PRINT%POLARIZABILITY")
514 ! CALL section_vals_get(tmp_section, explicit=is_present)
515 local_moment_possible = (dft_control%rtp_control%rtp_method == rtp_method_bse) .OR. &
516 ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
517 IF (local_moment_possible .AND. (.NOT. ASSOCIATED(dft_control%rtp_control%print_pol_elements))) THEN
518 tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
519 CALL guess_pol_elements(dft_control, &
520 dft_control%rtp_control%print_pol_elements)
521 END IF
522 END IF
523
524 ! Read the finite field input section for periodic fields
525 tmp_section => section_vals_get_subs_vals(dft_section, "PERIODIC_EFIELD")
526 CALL section_vals_get(tmp_section, explicit=dft_control%apply_period_efield)
527 IF (dft_control%apply_period_efield) THEN
528 ALLOCATE (dft_control%period_efield)
529 CALL section_vals_val_get(tmp_section, "POLARISATION", r_vals=pol)
530 dft_control%period_efield%polarisation(1:3) = pol(1:3)
531 CALL section_vals_val_get(tmp_section, "D_FILTER", r_vals=pol)
532 dft_control%period_efield%d_filter(1:3) = pol(1:3)
533 CALL section_vals_val_get(tmp_section, "INTENSITY", &
534 r_val=dft_control%period_efield%strength)
535 dft_control%period_efield%displacement_field = .false.
536 CALL section_vals_val_get(tmp_section, "DISPLACEMENT_FIELD", &
537 l_val=dft_control%period_efield%displacement_field)
538
539 CALL section_vals_val_get(tmp_section, "INTENSITY_LIST", r_vals=pol)
540
541 CALL section_vals_val_get(tmp_section, "INTENSITIES_FILE_NAME", c_val=intensities_file_name)
542
543 IF (SIZE(pol) > 1 .OR. pol(1) /= 0.0_dp) THEN
544 ! if INTENSITY_LIST is present, INTENSITY and INTENSITIES_FILE_NAME must not be present
545 IF (dft_control%period_efield%strength /= 0.0_dp .OR. intensities_file_name /= "") THEN
546 CALL cp_abort(__location__, "[PERIODIC FIELD] Only one of INTENSITY, INTENSITY_LIST "// &
547 "or INTENSITIES_FILE_NAME can be specified.")
548 END IF
549
550 ALLOCATE (dft_control%period_efield%strength_list(SIZE(pol)))
551 dft_control%period_efield%strength_list(1:SIZE(pol)) = pol(1:SIZE(pol))
552 END IF
553
554 IF (intensities_file_name /= "") THEN
555 ! if INTENSITIES_FILE_NAME is present, INTENSITY must not be present
556 IF (dft_control%period_efield%strength /= 0.0_dp) THEN
557 CALL cp_abort(__location__, "[PERIODIC FIELD] Only one of INTENSITY, INTENSITY_LIST "// &
558 "or INTENSITIES_FILE_NAME can be specified.")
559 END IF
560
561 CALL parser_create(parser, intensities_file_name)
562
563 nrep = 0
564 DO WHILE (.true.)
565 CALL parser_read_line(parser, 1, at_end)
566 IF (at_end) EXIT
567 nrep = nrep + 1
568 END DO
569
570 IF (nrep == 0) THEN
571 cpabort("[PERIODIC FIELD] No intensities found in INTENSITIES_FILE_NAME")
572 END IF
573
574 ALLOCATE (dft_control%period_efield%strength_list(nrep))
575
576 CALL parser_reset(parser)
577 DO irep = 1, nrep
578 CALL parser_read_line(parser, 1)
579 READ (parser%input_line, *) dft_control%period_efield%strength_list(irep)
580 END DO
581
582 CALL parser_release(parser)
583 END IF
584
585 CALL section_vals_val_get(tmp_section, "START_FRAME", &
586 i_val=dft_control%period_efield%start_frame)
587 CALL section_vals_val_get(tmp_section, "END_FRAME", &
588 i_val=dft_control%period_efield%end_frame)
589
590 IF (dft_control%period_efield%end_frame /= -1) THEN
591 ! check if valid bounds are given
592 ! if an end frame is given, the number of active frames must be a
593 ! multiple of the number of intensities
594 IF (dft_control%period_efield%start_frame > dft_control%period_efield%end_frame) THEN
595 cpabort("[PERIODIC FIELD] START_FRAME > END_FRAME")
596 ELSE IF (dft_control%period_efield%start_frame < 1) THEN
597 cpabort("[PERIODIC FIELD] START_FRAME < 1")
598 ELSE IF (mod(dft_control%period_efield%end_frame - &
599 dft_control%period_efield%start_frame + 1, SIZE(pol)) /= 0) THEN
600 CALL cp_abort(__location__, &
601 "[PERIODIC FIELD] Number of active frames must be a multiple of the number of intensities")
602 END IF
603 END IF
604
605 ! periodic fields don't work with RTP
606 cpassert(.NOT. do_rtp)
607 IF (dft_control%period_efield%displacement_field) THEN
608 CALL cite_reference(stengel2009)
609 ELSE
610 CALL cite_reference(souza2002)
611 CALL cite_reference(umari2002)
612 END IF
613 END IF
614
615 ! Read the external potential input section
616 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_POTENTIAL")
617 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_potential)
618 IF (dft_control%apply_external_potential) THEN
619 CALL expot_control_create(dft_control%expot_control)
620 CALL section_vals_val_get(tmp_section, "READ_FROM_CUBE", &
621 l_val=dft_control%expot_control%read_from_cube)
622 CALL section_vals_val_get(tmp_section, "STATIC", &
623 l_val=dft_control%expot_control%static)
624 CALL section_vals_val_get(tmp_section, "SCALING_FACTOR", &
625 r_val=dft_control%expot_control%scaling_factor)
626 ! External potential using Maxwell equation
627 maxwell_section => section_vals_get_subs_vals(tmp_section, "MAXWELL")
628 CALL section_vals_get(maxwell_section, explicit=is_present)
629 IF (is_present) THEN
630 dft_control%expot_control%maxwell_solver = .true.
631 CALL maxwell_control_create(dft_control%maxwell_control)
632 ! read the input values from Maxwell section
633 CALL section_vals_val_get(maxwell_section, "TEST_REAL", &
634 r_val=dft_control%maxwell_control%real_test)
635 CALL section_vals_val_get(maxwell_section, "TEST_INTEGER", &
636 i_val=dft_control%maxwell_control%int_test)
637 CALL section_vals_val_get(maxwell_section, "TEST_LOGICAL", &
638 l_val=dft_control%maxwell_control%log_test)
639 ELSE
640 dft_control%expot_control%maxwell_solver = .false.
641 END IF
642 END IF
643
644 ! Read the SCCS input section if present
645 sccs_section => section_vals_get_subs_vals(dft_section, "SCCS")
646 CALL section_vals_get(sccs_section, explicit=is_present)
647 IF (is_present) THEN
648 ! Check section parameter if SCCS is activated
649 CALL section_vals_val_get(sccs_section, "_SECTION_PARAMETERS_", &
650 l_val=dft_control%do_sccs)
651 IF (dft_control%do_sccs) THEN
652 ALLOCATE (dft_control%sccs_control)
653 CALL section_vals_val_get(sccs_section, "RELATIVE_PERMITTIVITY", &
654 r_val=dft_control%sccs_control%epsilon_solvent)
655 CALL section_vals_val_get(sccs_section, "ALPHA", &
656 r_val=dft_control%sccs_control%alpha_solvent)
657 CALL section_vals_val_get(sccs_section, "BETA", &
658 r_val=dft_control%sccs_control%beta_solvent)
659 CALL section_vals_val_get(sccs_section, "DELTA_RHO", &
660 r_val=dft_control%sccs_control%delta_rho)
661 CALL section_vals_val_get(sccs_section, "DERIVATIVE_METHOD", &
662 i_val=dft_control%sccs_control%derivative_method)
663 CALL section_vals_val_get(sccs_section, "METHOD", &
664 i_val=dft_control%sccs_control%method_id)
665 CALL section_vals_val_get(sccs_section, "EPS_SCCS", &
666 r_val=dft_control%sccs_control%eps_sccs)
667 CALL section_vals_val_get(sccs_section, "EPS_SCF", &
668 r_val=dft_control%sccs_control%eps_scf)
669 CALL section_vals_val_get(sccs_section, "GAMMA", &
670 r_val=dft_control%sccs_control%gamma_solvent)
671 CALL section_vals_val_get(sccs_section, "MAX_ITER", &
672 i_val=dft_control%sccs_control%max_iter)
673 CALL section_vals_val_get(sccs_section, "MIXING", &
674 r_val=dft_control%sccs_control%mixing)
675 SELECT CASE (dft_control%sccs_control%method_id)
676 CASE (sccs_andreussi)
677 tmp_section => section_vals_get_subs_vals(sccs_section, "ANDREUSSI")
678 CALL section_vals_val_get(tmp_section, "RHO_MAX", &
679 r_val=dft_control%sccs_control%rho_max)
680 CALL section_vals_val_get(tmp_section, "RHO_MIN", &
681 r_val=dft_control%sccs_control%rho_min)
682 IF (dft_control%sccs_control%rho_max < dft_control%sccs_control%rho_min) THEN
683 CALL cp_abort(__location__, &
684 "The SCCS parameter RHO_MAX is smaller than RHO_MIN. "// &
685 "Please, check your input!")
686 END IF
687 CALL cite_reference(andreussi2012)
688 CASE (sccs_fattebert_gygi)
689 tmp_section => section_vals_get_subs_vals(sccs_section, "FATTEBERT-GYGI")
690 CALL section_vals_val_get(tmp_section, "BETA", &
691 r_val=dft_control%sccs_control%beta)
692 IF (dft_control%sccs_control%beta < 0.5_dp) THEN
693 CALL cp_abort(__location__, &
694 "A value smaller than 0.5 for the SCCS parameter beta "// &
695 "causes numerical problems. Please, check your input!")
696 END IF
697 CALL section_vals_val_get(tmp_section, "RHO_ZERO", &
698 r_val=dft_control%sccs_control%rho_zero)
699 CALL cite_reference(fattebert2002)
700 CASE DEFAULT
701 cpabort("Invalid SCCS model specified. Please, check your input!")
702 END SELECT
703 CALL cite_reference(yin2017)
704 END IF
705 END IF
706
707 ! ZMP added input sections
708 ! Read the external density input section
709 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_DENSITY")
710 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_density)
711
712 ! Read the external vxc input section
713 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_VXC")
714 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_vxc)
715
716 ! SMEAGOL interface
717 tmp_section => section_vals_get_subs_vals(dft_section, "SMEAGOL")
718 CALL read_smeagol_control(dft_control%smeagol_control, tmp_section)
719
720 END SUBROUTINE read_dft_control
721
722! **************************************************************************************************
723!> \brief Reads the input and stores in the rixs_control_type
724!> \param rixs_control ...
725!> \param rixs_section ...
726!> \param qs_control ...
727! **************************************************************************************************
728 SUBROUTINE read_rixs_control(rixs_control, rixs_section, qs_control)
729 TYPE(rixs_control_type), POINTER :: rixs_control
730 TYPE(section_vals_type), POINTER :: rixs_section
731 TYPE(qs_control_type), POINTER :: qs_control
732
733 TYPE(section_vals_type), POINTER :: td_section, xas_section
734
735 CALL section_vals_val_get(rixs_section, "_SECTION_PARAMETERS_", l_val=rixs_control%enabled)
736
737 CALL section_vals_val_get(rixs_section, "CORE_STATES", i_val=rixs_control%core_states)
738 CALL section_vals_val_get(rixs_section, "VALENCE_STATES", i_val=rixs_control%valence_states)
739
740 td_section => section_vals_get_subs_vals(rixs_section, "TDDFPT")
741 CALL read_tddfpt2_control(rixs_control%tddfpt2_control, td_section, qs_control)
742
743 xas_section => section_vals_get_subs_vals(rixs_section, "XAS_TDP")
744 CALL read_xas_tdp_control(rixs_control%xas_tdp_control, xas_section)
745
746 END SUBROUTINE read_rixs_control
747
748! **************************************************************************************************
749!> \brief ...
750!> \param qs_control ...
751!> \param dft_section ...
752! **************************************************************************************************
753 SUBROUTINE read_mgrid_section(qs_control, dft_section)
754
755 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
756 TYPE(section_vals_type), POINTER :: dft_section
757
758 CHARACTER(len=*), PARAMETER :: routinen = 'read_mgrid_section'
759
760 INTEGER :: handle, igrid_level, ngrid_level
761 LOGICAL :: explicit, multigrid_set
762 REAL(dp) :: cutoff
763 REAL(dp), DIMENSION(:), POINTER :: cutofflist
764 TYPE(section_vals_type), POINTER :: mgrid_section
765
766 CALL timeset(routinen, handle)
767
768 NULLIFY (mgrid_section, cutofflist)
769 mgrid_section => section_vals_get_subs_vals(dft_section, "MGRID")
770
771 CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=ngrid_level)
772 CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set)
773 CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=cutoff)
774 CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", r_val=qs_control%progression_factor)
775 CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=qs_control%commensurate_mgrids)
776 CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=qs_control%realspace_mgrids)
777 CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=qs_control%relative_cutoff)
778 CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
779 l_val=qs_control%skip_load_balance_distributed)
780
781 ! For SE and DFTB possibly override with new defaults
782 IF (qs_control%semi_empirical .OR. qs_control%dftb .OR. qs_control%xtb) THEN
783 ngrid_level = 1
784 multigrid_set = .false.
785 ! Override default cutoff value unless user specified an explicit argument..
786 CALL section_vals_val_get(mgrid_section, "CUTOFF", explicit=explicit, r_val=cutoff)
787 IF (.NOT. explicit) cutoff = 1.0_dp
788 END IF
789
790 ALLOCATE (qs_control%e_cutoff(ngrid_level))
791 qs_control%cutoff = cutoff
792
793 IF (multigrid_set) THEN
794 ! Read the values from input
795 IF (qs_control%commensurate_mgrids) THEN
796 cpabort("Do not specify cutoffs for the commensurate grids (NYI)")
797 END IF
798
799 CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=cutofflist)
800 IF (ASSOCIATED(cutofflist)) THEN
801 IF (SIZE(cutofflist, 1) /= ngrid_level) THEN
802 cpabort("Number of multi-grids requested and number of cutoff values do not match")
803 END IF
804 DO igrid_level = 1, ngrid_level
805 qs_control%e_cutoff(igrid_level) = cutofflist(igrid_level)
806 END DO
807 END IF
808 ! set cutoff to smallest value in multgrid available with >= cutoff
809 DO igrid_level = ngrid_level, 1, -1
810 IF (qs_control%cutoff <= qs_control%e_cutoff(igrid_level)) THEN
811 qs_control%cutoff = qs_control%e_cutoff(igrid_level)
812 EXIT
813 END IF
814 ! set largest grid value to cutoff
815 IF (igrid_level == 1) THEN
816 qs_control%cutoff = qs_control%e_cutoff(1)
817 END IF
818 END DO
819 ELSE
820 IF (qs_control%commensurate_mgrids) qs_control%progression_factor = 4.0_dp
821 qs_control%e_cutoff(1) = qs_control%cutoff
822 DO igrid_level = 2, ngrid_level
823 qs_control%e_cutoff(igrid_level) = qs_control%e_cutoff(igrid_level - 1)/ &
824 qs_control%progression_factor
825 END DO
826 END IF
827 ! check that multigrids are ordered
828 DO igrid_level = 2, ngrid_level
829 IF (qs_control%e_cutoff(igrid_level) > qs_control%e_cutoff(igrid_level - 1)) THEN
830 cpabort("The cutoff values for the multi-grids are not ordered from large to small")
831 ELSE IF (qs_control%e_cutoff(igrid_level) == qs_control%e_cutoff(igrid_level - 1)) THEN
832 cpabort("The same cutoff value was specified for two multi-grids")
833 END IF
834 END DO
835 CALL timestop(handle)
836 END SUBROUTINE read_mgrid_section
837
838! **************************************************************************************************
839!> \brief ...
840!> \param qs_control ...
841!> \param qs_section ...
842! **************************************************************************************************
843 SUBROUTINE read_qs_section(qs_control, qs_section)
844
845 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
846 TYPE(section_vals_type), POINTER :: qs_section
847
848 CHARACTER(len=*), PARAMETER :: routinen = 'read_qs_section'
849
850 CHARACTER(LEN=default_string_length) :: cval
851 CHARACTER(LEN=default_string_length), &
852 DIMENSION(:), POINTER :: clist
853 INTEGER :: handle, itmp, j, jj, k, n_rep, n_var, &
854 ngauss, ngp, nrep
855 INTEGER, DIMENSION(:), POINTER :: tmplist
856 LOGICAL :: explicit, was_present
857 REAL(dp) :: tmp, tmpsqrt, value
858 REAL(dp), POINTER :: scal(:)
859 TYPE(section_vals_type), POINTER :: cdft_control_section, ddapc_restraint_section, &
860 dftb_parameter, dftb_section, eeq_section, genpot_section, lri_optbas_section, &
861 mull_section, nonbonded_section, s2_restraint_section, se_section, xtb_parameter, &
862 xtb_section, xtb_tblite
863
864 CALL timeset(routinen, handle)
865
866 was_present = .false.
867 NULLIFY (mull_section, ddapc_restraint_section, s2_restraint_section, &
868 se_section, dftb_section, xtb_section, dftb_parameter, xtb_parameter, lri_optbas_section, &
869 cdft_control_section, genpot_section, eeq_section)
870
871 mull_section => section_vals_get_subs_vals(qs_section, "MULLIKEN_RESTRAINT")
872 ddapc_restraint_section => section_vals_get_subs_vals(qs_section, "DDAPC_RESTRAINT")
873 s2_restraint_section => section_vals_get_subs_vals(qs_section, "S2_RESTRAINT")
874 se_section => section_vals_get_subs_vals(qs_section, "SE")
875 dftb_section => section_vals_get_subs_vals(qs_section, "DFTB")
876 xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
877 dftb_parameter => section_vals_get_subs_vals(dftb_section, "PARAMETER")
878 xtb_parameter => section_vals_get_subs_vals(xtb_section, "PARAMETER")
879 eeq_section => section_vals_get_subs_vals(xtb_section, "EEQ")
880 lri_optbas_section => section_vals_get_subs_vals(qs_section, "OPTIMIZE_LRI_BASIS")
881 cdft_control_section => section_vals_get_subs_vals(qs_section, "CDFT")
882 nonbonded_section => section_vals_get_subs_vals(xtb_section, "NONBONDED")
883 genpot_section => section_vals_get_subs_vals(nonbonded_section, "GENPOT")
884 xtb_tblite => section_vals_get_subs_vals(xtb_section, "TBLITE")
885
886 ! Setup all defaults values and overwrite input parameters
887 ! EPS_DEFAULT should set the target accuracy in the total energy (~per electron) or a closely related value
888 CALL section_vals_val_get(qs_section, "EPS_DEFAULT", r_val=value)
889 tmpsqrt = sqrt(value) ! a trick to work around a NAG 5.1 optimizer bug
890
891 ! random choice ?
892 qs_control%eps_core_charge = value/100.0_dp
893 ! correct if all Gaussians would have the same radius (overlap will be smaller than eps_pgf_orb**2).
894 ! Can be significantly in error if not... requires fully new screening/pairlist procedures
895 qs_control%eps_pgf_orb = tmpsqrt
896 qs_control%eps_kg_orb = qs_control%eps_pgf_orb
897 ! consistent since also a kind of overlap
898 qs_control%eps_ppnl = qs_control%eps_pgf_orb/100.0_dp
899 ! accuracy is basically set by the overlap, this sets an empirical shift
900 qs_control%eps_ppl = 1.0e-2_dp
901 !
902 qs_control%gapw_control%eps_cpc = value
903 ! expexted error in the density
904 qs_control%eps_rho_gspace = value
905 qs_control%eps_rho_rspace = value
906 ! error in the gradient, can be the sqrt of the error in the energy, ignored if map_consistent
907 qs_control%eps_gvg_rspace = tmpsqrt
908 !
909 CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", n_rep_val=n_rep)
910 IF (n_rep /= 0) THEN
911 CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", r_val=qs_control%eps_core_charge)
912 END IF
913 CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", n_rep_val=n_rep)
914 IF (n_rep /= 0) THEN
915 CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", r_val=qs_control%eps_gvg_rspace)
916 END IF
917 CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", n_rep_val=n_rep)
918 IF (n_rep /= 0) THEN
919 CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", r_val=qs_control%eps_pgf_orb)
920 END IF
921 CALL section_vals_val_get(qs_section, "EPS_KG_ORB", n_rep_val=n_rep)
922 IF (n_rep /= 0) THEN
923 CALL section_vals_val_get(qs_section, "EPS_KG_ORB", r_val=tmp)
924 qs_control%eps_kg_orb = sqrt(tmp)
925 END IF
926 CALL section_vals_val_get(qs_section, "EPS_PPL", n_rep_val=n_rep)
927 IF (n_rep /= 0) THEN
928 CALL section_vals_val_get(qs_section, "EPS_PPL", r_val=qs_control%eps_ppl)
929 END IF
930 CALL section_vals_val_get(qs_section, "EPS_PPNL", n_rep_val=n_rep)
931 IF (n_rep /= 0) THEN
932 CALL section_vals_val_get(qs_section, "EPS_PPNL", r_val=qs_control%eps_ppnl)
933 END IF
934 CALL section_vals_val_get(qs_section, "EPS_RHO", n_rep_val=n_rep)
935 IF (n_rep /= 0) THEN
936 CALL section_vals_val_get(qs_section, "EPS_RHO", r_val=qs_control%eps_rho_gspace)
937 qs_control%eps_rho_rspace = qs_control%eps_rho_gspace
938 END IF
939 CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", n_rep_val=n_rep)
940 IF (n_rep /= 0) THEN
941 CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", r_val=qs_control%eps_rho_rspace)
942 END IF
943 CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", n_rep_val=n_rep)
944 IF (n_rep /= 0) THEN
945 CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", r_val=qs_control%eps_rho_gspace)
946 END IF
947 CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", n_rep_val=n_rep)
948 IF (n_rep /= 0) THEN
949 CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", r_val=qs_control%eps_filter_matrix)
950 END IF
951 CALL section_vals_val_get(qs_section, "EPS_CPC", n_rep_val=n_rep)
952 IF (n_rep /= 0) THEN
953 CALL section_vals_val_get(qs_section, "EPS_CPC", r_val=qs_control%gapw_control%eps_cpc)
954 END IF
955
956 CALL section_vals_val_get(qs_section, "EPSFIT", r_val=qs_control%gapw_control%eps_fit)
957 CALL section_vals_val_get(qs_section, "EPSISO", r_val=qs_control%gapw_control%eps_iso)
958 CALL section_vals_val_get(qs_section, "EPSSVD", r_val=qs_control%gapw_control%eps_svd)
959 CALL section_vals_val_get(qs_section, "EPSRHO0", r_val=qs_control%gapw_control%eps_Vrho0)
960 CALL section_vals_val_get(qs_section, "ALPHA0_HARD", r_val=qs_control%gapw_control%alpha0_hard)
961 qs_control%gapw_control%alpha0_hard_from_input = .false.
962 IF (qs_control%gapw_control%alpha0_hard /= 0.0_dp) qs_control%gapw_control%alpha0_hard_from_input = .true.
963 CALL section_vals_val_get(qs_section, "FORCE_PAW", l_val=qs_control%gapw_control%force_paw)
964 CALL section_vals_val_get(qs_section, "MAX_RAD_LOCAL", r_val=qs_control%gapw_control%max_rad_local)
965
966 CALL section_vals_val_get(qs_section, "MIN_PAIR_LIST_RADIUS", r_val=qs_control%pairlist_radius)
967
968 CALL section_vals_val_get(qs_section, "LS_SCF", l_val=qs_control%do_ls_scf)
969 CALL section_vals_val_get(qs_section, "ALMO_SCF", l_val=qs_control%do_almo_scf)
970 CALL section_vals_val_get(qs_section, "KG_METHOD", l_val=qs_control%do_kg)
971
972 ! Logicals
973 CALL section_vals_val_get(qs_section, "REF_EMBED_SUBSYS", l_val=qs_control%ref_embed_subsys)
974 CALL section_vals_val_get(qs_section, "CLUSTER_EMBED_SUBSYS", l_val=qs_control%cluster_embed_subsys)
975 CALL section_vals_val_get(qs_section, "HIGH_LEVEL_EMBED_SUBSYS", l_val=qs_control%high_level_embed_subsys)
976 CALL section_vals_val_get(qs_section, "DFET_EMBEDDED", l_val=qs_control%dfet_embedded)
977 CALL section_vals_val_get(qs_section, "DMFET_EMBEDDED", l_val=qs_control%dmfet_embedded)
978
979 ! Integers gapw
980 CALL section_vals_val_get(qs_section, "LMAXN1", i_val=qs_control%gapw_control%lmax_sphere)
981 CALL section_vals_val_get(qs_section, "LMAXN0", i_val=qs_control%gapw_control%lmax_rho0)
982 CALL section_vals_val_get(qs_section, "LADDN0", i_val=qs_control%gapw_control%ladd_rho0)
983 CALL section_vals_val_get(qs_section, "QUADRATURE", i_val=qs_control%gapw_control%quadrature)
984 ! GAPW 1c basis
985 CALL section_vals_val_get(qs_section, "GAPW_1C_BASIS", i_val=qs_control%gapw_control%basis_1c)
986 IF (qs_control%gapw_control%basis_1c /= gapw_1c_orb) THEN
987 qs_control%gapw_control%eps_svd = max(qs_control%gapw_control%eps_svd, 1.e-12_dp)
988 END IF
989
990 ! Integers grids
991 CALL section_vals_val_get(qs_section, "PW_GRID", i_val=itmp)
992 SELECT CASE (itmp)
993 CASE (do_pwgrid_spherical)
994 qs_control%pw_grid_opt%spherical = .true.
995 qs_control%pw_grid_opt%fullspace = .false.
996 CASE (do_pwgrid_ns_fullspace)
997 qs_control%pw_grid_opt%spherical = .false.
998 qs_control%pw_grid_opt%fullspace = .true.
999 CASE (do_pwgrid_ns_halfspace)
1000 qs_control%pw_grid_opt%spherical = .false.
1001 qs_control%pw_grid_opt%fullspace = .false.
1002 END SELECT
1003
1004 ! Method for PPL calculation
1005 CALL section_vals_val_get(qs_section, "CORE_PPL", i_val=itmp)
1006 qs_control%do_ppl_method = itmp
1007
1008 CALL section_vals_val_get(qs_section, "PW_GRID_LAYOUT", i_vals=tmplist)
1009 qs_control%pw_grid_opt%distribution_layout = tmplist
1010 CALL section_vals_val_get(qs_section, "PW_GRID_BLOCKED", i_val=qs_control%pw_grid_opt%blocked)
1011
1012 !Integers extrapolation
1013 CALL section_vals_val_get(qs_section, "EXTRAPOLATION", i_val=qs_control%wf_interpolation_method_nr)
1014 CALL section_vals_val_get(qs_section, "EXTRAPOLATION_ORDER", i_val=qs_control%wf_extrapolation_order)
1015
1016 !Method
1017 CALL section_vals_val_get(qs_section, "METHOD", i_val=qs_control%method_id)
1018 qs_control%gapw = .false.
1019 qs_control%gapw_xc = .false.
1020 qs_control%gpw = .false.
1021 qs_control%pao = .false.
1022 qs_control%dftb = .false.
1023 qs_control%xtb = .false.
1024 qs_control%semi_empirical = .false.
1025 qs_control%ofgpw = .false.
1026 qs_control%lrigpw = .false.
1027 qs_control%rigpw = .false.
1028 SELECT CASE (qs_control%method_id)
1029 CASE (do_method_gapw)
1030 CALL cite_reference(lippert1999)
1031 CALL cite_reference(krack2000)
1032 qs_control%gapw = .true.
1033 CASE (do_method_gapw_xc)
1034 qs_control%gapw_xc = .true.
1035 CASE (do_method_gpw)
1036 CALL cite_reference(lippert1997)
1037 CALL cite_reference(vandevondele2005a)
1038 qs_control%gpw = .true.
1039 CASE (do_method_ofgpw)
1040 qs_control%ofgpw = .true.
1041 CASE (do_method_lrigpw)
1042 qs_control%lrigpw = .true.
1043 CASE (do_method_rigpw)
1044 qs_control%rigpw = .true.
1045 CASE (do_method_dftb)
1046 qs_control%dftb = .true.
1047 CALL cite_reference(porezag1995)
1048 CALL cite_reference(seifert1996)
1049 CASE (do_method_xtb)
1050 qs_control%xtb = .true.
1051 CALL cite_reference(grimme2017)
1052 CALL cite_reference(pracht2019)
1053 CASE (do_method_mndo)
1054 CALL cite_reference(dewar1977)
1055 qs_control%semi_empirical = .true.
1056 CASE (do_method_am1)
1057 CALL cite_reference(dewar1985)
1058 qs_control%semi_empirical = .true.
1059 CASE (do_method_pm3)
1060 CALL cite_reference(stewart1989)
1061 qs_control%semi_empirical = .true.
1062 CASE (do_method_pnnl)
1063 CALL cite_reference(schenter2008)
1064 qs_control%semi_empirical = .true.
1065 CASE (do_method_pm6)
1066 CALL cite_reference(stewart2007)
1067 qs_control%semi_empirical = .true.
1068 CASE (do_method_pm6fm)
1069 CALL cite_reference(vanvoorhis2015)
1070 qs_control%semi_empirical = .true.
1071 CASE (do_method_pdg)
1072 CALL cite_reference(repasky2002)
1073 qs_control%semi_empirical = .true.
1074 CASE (do_method_rm1)
1075 CALL cite_reference(rocha2006)
1076 qs_control%semi_empirical = .true.
1077 CASE (do_method_mndod)
1078 CALL cite_reference(dewar1977)
1079 CALL cite_reference(thiel1992)
1080 qs_control%semi_empirical = .true.
1081 END SELECT
1082
1083 CALL section_vals_get(mull_section, explicit=qs_control%mulliken_restraint)
1084
1085 IF (qs_control%mulliken_restraint) THEN
1086 CALL section_vals_val_get(mull_section, "STRENGTH", r_val=qs_control%mulliken_restraint_control%strength)
1087 CALL section_vals_val_get(mull_section, "TARGET", r_val=qs_control%mulliken_restraint_control%target)
1088 CALL section_vals_val_get(mull_section, "ATOMS", n_rep_val=n_rep)
1089 jj = 0
1090 DO k = 1, n_rep
1091 CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
1092 jj = jj + SIZE(tmplist)
1093 END DO
1094 qs_control%mulliken_restraint_control%natoms = jj
1095 IF (qs_control%mulliken_restraint_control%natoms < 1) &
1096 cpabort("Need at least 1 atom to use mulliken constraints")
1097 ALLOCATE (qs_control%mulliken_restraint_control%atoms(qs_control%mulliken_restraint_control%natoms))
1098 jj = 0
1099 DO k = 1, n_rep
1100 CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
1101 DO j = 1, SIZE(tmplist)
1102 jj = jj + 1
1103 qs_control%mulliken_restraint_control%atoms(jj) = tmplist(j)
1104 END DO
1105 END DO
1106 END IF
1107 CALL section_vals_get(ddapc_restraint_section, n_repetition=nrep, explicit=qs_control%ddapc_restraint)
1108 IF (qs_control%ddapc_restraint) THEN
1109 ALLOCATE (qs_control%ddapc_restraint_control(nrep))
1110 CALL read_ddapc_section(qs_control, qs_section=qs_section)
1111 qs_control%ddapc_restraint_is_spin = .false.
1112 qs_control%ddapc_explicit_potential = .false.
1113 END IF
1114
1115 CALL section_vals_get(s2_restraint_section, explicit=qs_control%s2_restraint)
1116 IF (qs_control%s2_restraint) THEN
1117 CALL section_vals_val_get(s2_restraint_section, "STRENGTH", &
1118 r_val=qs_control%s2_restraint_control%strength)
1119 CALL section_vals_val_get(s2_restraint_section, "TARGET", &
1120 r_val=qs_control%s2_restraint_control%target)
1121 CALL section_vals_val_get(s2_restraint_section, "FUNCTIONAL_FORM", &
1122 i_val=qs_control%s2_restraint_control%functional_form)
1123 END IF
1124
1125 CALL section_vals_get(cdft_control_section, explicit=qs_control%cdft)
1126 IF (qs_control%cdft) THEN
1127 CALL read_cdft_control_section(qs_control, cdft_control_section)
1128 END IF
1129
1130 ! Semi-empirical code
1131 IF (qs_control%semi_empirical) THEN
1132 CALL section_vals_val_get(se_section, "ORTHOGONAL_BASIS", &
1133 l_val=qs_control%se_control%orthogonal_basis)
1134 CALL section_vals_val_get(se_section, "DELTA", &
1135 r_val=qs_control%se_control%delta)
1136 CALL section_vals_val_get(se_section, "ANALYTICAL_GRADIENTS", &
1137 l_val=qs_control%se_control%analytical_gradients)
1138 CALL section_vals_val_get(se_section, "FORCE_KDSO-D_EXCHANGE", &
1139 l_val=qs_control%se_control%force_kdsod_EX)
1140 ! Integral Screening
1141 CALL section_vals_val_get(se_section, "INTEGRAL_SCREENING", &
1142 i_val=qs_control%se_control%integral_screening)
1143 IF (qs_control%method_id == do_method_pnnl) THEN
1144 IF (qs_control%se_control%integral_screening /= do_se_is_slater) &
1145 CALL cp_warn(__location__, &
1146 "PNNL semi-empirical parameterization supports only the Slater type "// &
1147 "integral scheme. Revert to Slater and continue the calculation.")
1148 qs_control%se_control%integral_screening = do_se_is_slater
1149 END IF
1150 ! Global Arrays variable
1151 CALL section_vals_val_get(se_section, "GA%NCELLS", &
1152 i_val=qs_control%se_control%ga_ncells)
1153 ! Long-Range correction
1154 CALL section_vals_val_get(se_section, "LR_CORRECTION%CUTOFF", &
1155 r_val=qs_control%se_control%cutoff_lrc)
1156 qs_control%se_control%taper_lrc = qs_control%se_control%cutoff_lrc
1157 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1158 explicit=explicit)
1159 IF (explicit) THEN
1160 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1161 r_val=qs_control%se_control%taper_lrc)
1162 END IF
1163 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_RANGE", &
1164 r_val=qs_control%se_control%range_lrc)
1165 ! Coulomb
1166 CALL section_vals_val_get(se_section, "COULOMB%CUTOFF", &
1167 r_val=qs_control%se_control%cutoff_cou)
1168 qs_control%se_control%taper_cou = qs_control%se_control%cutoff_cou
1169 CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1170 explicit=explicit)
1171 IF (explicit) THEN
1172 CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1173 r_val=qs_control%se_control%taper_cou)
1174 END IF
1175 CALL section_vals_val_get(se_section, "COULOMB%RC_RANGE", &
1176 r_val=qs_control%se_control%range_cou)
1177 ! Exchange
1178 CALL section_vals_val_get(se_section, "EXCHANGE%CUTOFF", &
1179 r_val=qs_control%se_control%cutoff_exc)
1180 qs_control%se_control%taper_exc = qs_control%se_control%cutoff_exc
1181 CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1182 explicit=explicit)
1183 IF (explicit) THEN
1184 CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1185 r_val=qs_control%se_control%taper_exc)
1186 END IF
1187 CALL section_vals_val_get(se_section, "EXCHANGE%RC_RANGE", &
1188 r_val=qs_control%se_control%range_exc)
1189 ! Screening (only if the integral scheme is of dumped type)
1190 IF (qs_control%se_control%integral_screening == do_se_is_kdso_d) THEN
1191 CALL section_vals_val_get(se_section, "SCREENING%RC_TAPER", &
1192 r_val=qs_control%se_control%taper_scr)
1193 CALL section_vals_val_get(se_section, "SCREENING%RC_RANGE", &
1194 r_val=qs_control%se_control%range_scr)
1195 END IF
1196 ! Periodic Type Calculation
1197 CALL section_vals_val_get(se_section, "PERIODIC", &
1198 i_val=qs_control%se_control%periodic_type)
1199 SELECT CASE (qs_control%se_control%periodic_type)
1200 CASE (do_se_lr_none)
1201 qs_control%se_control%do_ewald = .false.
1202 qs_control%se_control%do_ewald_r3 = .false.
1203 qs_control%se_control%do_ewald_gks = .false.
1204 CASE (do_se_lr_ewald)
1205 qs_control%se_control%do_ewald = .true.
1206 qs_control%se_control%do_ewald_r3 = .false.
1207 qs_control%se_control%do_ewald_gks = .false.
1208 CASE (do_se_lr_ewald_gks)
1209 qs_control%se_control%do_ewald = .false.
1210 qs_control%se_control%do_ewald_r3 = .false.
1211 qs_control%se_control%do_ewald_gks = .true.
1212 IF (qs_control%method_id /= do_method_pnnl) &
1213 CALL cp_abort(__location__, &
1214 "A periodic semi-empirical calculation was requested with a long-range "// &
1215 "summation on the single integral evaluation. This scheme is supported "// &
1216 "only by the PNNL parameterization.")
1217 CASE (do_se_lr_ewald_r3)
1218 qs_control%se_control%do_ewald = .true.
1219 qs_control%se_control%do_ewald_r3 = .true.
1220 qs_control%se_control%do_ewald_gks = .false.
1221 IF (qs_control%se_control%integral_screening /= do_se_is_kdso) &
1222 CALL cp_abort(__location__, &
1223 "A periodic semi-empirical calculation was requested with a long-range "// &
1224 "summation for the slowly convergent part 1/R^3, which is not congruent "// &
1225 "with the integral screening chosen. The only integral screening supported "// &
1226 "by this periodic type calculation is the standard Klopman-Dewar-Sabelli-Ohno.")
1227 END SELECT
1228
1229 ! dispersion pair potentials
1230 CALL section_vals_val_get(se_section, "DISPERSION", &
1231 l_val=qs_control%se_control%dispersion)
1232 CALL section_vals_val_get(se_section, "DISPERSION_RADIUS", &
1233 r_val=qs_control%se_control%rcdisp)
1234 CALL section_vals_val_get(se_section, "COORDINATION_CUTOFF", &
1235 r_val=qs_control%se_control%epscn)
1236 CALL section_vals_val_get(se_section, "D3_SCALING", r_vals=scal)
1237 qs_control%se_control%sd3(1) = scal(1)
1238 qs_control%se_control%sd3(2) = scal(2)
1239 qs_control%se_control%sd3(3) = scal(3)
1240 CALL section_vals_val_get(se_section, "DISPERSION_PARAMETER_FILE", &
1241 c_val=qs_control%se_control%dispersion_parameter_file)
1242
1243 ! Stop the execution for non-implemented features
1244 IF (qs_control%se_control%periodic_type == do_se_lr_ewald_r3) THEN
1245 cpabort("EWALD_R3 not implemented yet!")
1246 END IF
1247
1248 IF (qs_control%method_id == do_method_mndo .OR. &
1249 qs_control%method_id == do_method_am1 .OR. &
1250 qs_control%method_id == do_method_mndod .OR. &
1251 qs_control%method_id == do_method_pdg .OR. &
1252 qs_control%method_id == do_method_pm3 .OR. &
1253 qs_control%method_id == do_method_pm6 .OR. &
1254 qs_control%method_id == do_method_pm6fm .OR. &
1255 qs_control%method_id == do_method_pnnl .OR. &
1256 qs_control%method_id == do_method_rm1) THEN
1257 qs_control%se_control%orthogonal_basis = .true.
1258 END IF
1259 END IF
1260
1261 ! DFTB code
1262 IF (qs_control%dftb) THEN
1263 CALL section_vals_val_get(dftb_section, "ORTHOGONAL_BASIS", &
1264 l_val=qs_control%dftb_control%orthogonal_basis)
1265 CALL section_vals_val_get(dftb_section, "SELF_CONSISTENT", &
1266 l_val=qs_control%dftb_control%self_consistent)
1267 CALL section_vals_val_get(dftb_section, "DISPERSION", &
1268 l_val=qs_control%dftb_control%dispersion)
1269 CALL section_vals_val_get(dftb_section, "DIAGONAL_DFTB3", &
1270 l_val=qs_control%dftb_control%dftb3_diagonal)
1271 CALL section_vals_val_get(dftb_section, "HB_SR_GAMMA", &
1272 l_val=qs_control%dftb_control%hb_sr_damp)
1273 CALL section_vals_val_get(dftb_section, "EPS_DISP", &
1274 r_val=qs_control%dftb_control%eps_disp)
1275 CALL section_vals_val_get(dftb_section, "DO_EWALD", explicit=explicit)
1276 IF (explicit) THEN
1277 CALL section_vals_val_get(dftb_section, "DO_EWALD", &
1278 l_val=qs_control%dftb_control%do_ewald)
1279 ELSE
1280 qs_control%dftb_control%do_ewald = (qs_control%periodicity /= 0)
1281 END IF
1282 CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_PATH", &
1283 c_val=qs_control%dftb_control%sk_file_path)
1284 CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_NAME", &
1285 c_val=qs_control%dftb_control%sk_file_list)
1286 CALL section_vals_val_get(dftb_parameter, "HB_SR_PARAM", &
1287 r_val=qs_control%dftb_control%hb_sr_para)
1288 CALL section_vals_val_get(dftb_parameter, "SK_FILE", n_rep_val=n_var)
1289 ALLOCATE (qs_control%dftb_control%sk_pair_list(3, n_var))
1290 DO k = 1, n_var
1291 CALL section_vals_val_get(dftb_parameter, "SK_FILE", i_rep_val=k, &
1292 c_vals=clist)
1293 qs_control%dftb_control%sk_pair_list(1:3, k) = clist(1:3)
1294 END DO
1295 ! Dispersion type
1296 CALL section_vals_val_get(dftb_parameter, "DISPERSION_TYPE", &
1297 i_val=qs_control%dftb_control%dispersion_type)
1298 CALL section_vals_val_get(dftb_parameter, "UFF_FORCE_FIELD", &
1299 c_val=qs_control%dftb_control%uff_force_field)
1300 ! D3 Dispersion
1301 CALL section_vals_val_get(dftb_parameter, "DISPERSION_RADIUS", &
1302 r_val=qs_control%dftb_control%rcdisp)
1303 CALL section_vals_val_get(dftb_parameter, "COORDINATION_CUTOFF", &
1304 r_val=qs_control%dftb_control%epscn)
1305 CALL section_vals_val_get(dftb_parameter, "D2_EXP_PRE", &
1306 r_val=qs_control%dftb_control%exp_pre)
1307 CALL section_vals_val_get(dftb_parameter, "D2_SCALING", &
1308 r_val=qs_control%dftb_control%scaling)
1309 CALL section_vals_val_get(dftb_parameter, "D3_SCALING", r_vals=scal)
1310 qs_control%dftb_control%sd3(1) = scal(1)
1311 qs_control%dftb_control%sd3(2) = scal(2)
1312 qs_control%dftb_control%sd3(3) = scal(3)
1313 CALL section_vals_val_get(dftb_parameter, "D3BJ_SCALING", r_vals=scal)
1314 qs_control%dftb_control%sd3bj(1) = scal(1)
1315 qs_control%dftb_control%sd3bj(2) = scal(2)
1316 qs_control%dftb_control%sd3bj(3) = scal(3)
1317 qs_control%dftb_control%sd3bj(4) = scal(4)
1318 CALL section_vals_val_get(dftb_parameter, "DISPERSION_PARAMETER_FILE", &
1319 c_val=qs_control%dftb_control%dispersion_parameter_file)
1320
1321 IF (qs_control%dftb_control%dispersion) CALL cite_reference(zhechkov2005)
1322 IF (qs_control%dftb_control%self_consistent) CALL cite_reference(elstner1998)
1323 IF (qs_control%dftb_control%hb_sr_damp) CALL cite_reference(hu2007)
1324 END IF
1325
1326 ! xTB code
1327 IF (qs_control%xtb) THEN
1328 CALL section_vals_val_get(xtb_section, "GFN_TYPE", i_val=qs_control%xtb_control%gfn_type)
1329 CALL section_vals_val_get(xtb_section, "DO_EWALD", explicit=explicit)
1330 IF (explicit) THEN
1331 CALL section_vals_val_get(xtb_section, "DO_EWALD", &
1332 l_val=qs_control%xtb_control%do_ewald)
1333 ELSE
1334 qs_control%xtb_control%do_ewald = (qs_control%periodicity /= 0)
1335 END IF
1336 ! vdW
1337 CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", explicit=explicit)
1338 IF (explicit) THEN
1339 CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", c_val=cval)
1340 CALL uppercase(cval)
1341 SELECT CASE (cval)
1342 CASE ("NONE")
1343 qs_control%xtb_control%vdw_type = xtb_vdw_type_none
1344 CASE ("DFTD3")
1345 qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1346 CASE ("DFTD4")
1347 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1348 CASE DEFAULT
1349 cpabort("vdW type")
1350 END SELECT
1351 ELSE
1352 SELECT CASE (qs_control%xtb_control%gfn_type)
1353 CASE (0)
1354 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1355 CASE (1)
1356 qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1357 CASE (2)
1358 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1359 cpabort("gfn2-xtb tbd")
1360 CASE DEFAULT
1361 cpabort("GFN type")
1362 END SELECT
1363 END IF
1364 !
1365 CALL section_vals_val_get(xtb_section, "STO_NG", i_val=ngauss)
1366 qs_control%xtb_control%sto_ng = ngauss
1367 CALL section_vals_val_get(xtb_section, "HYDROGEN_STO_NG", i_val=ngauss)
1368 qs_control%xtb_control%h_sto_ng = ngauss
1369 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_PATH", &
1370 c_val=qs_control%xtb_control%parameter_file_path)
1371 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", explicit=explicit)
1372 IF (explicit) THEN
1373 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", &
1374 c_val=qs_control%xtb_control%parameter_file_name)
1375 ELSE
1376 SELECT CASE (qs_control%xtb_control%gfn_type)
1377 CASE (0)
1378 qs_control%xtb_control%parameter_file_name = "xTB0_parameters"
1379 CASE (1)
1380 qs_control%xtb_control%parameter_file_name = "xTB1_parameters"
1381 CASE (2)
1382 cpabort("gfn2-xtb tbd")
1383 CASE DEFAULT
1384 cpabort("GFN type")
1385 END SELECT
1386 END IF
1387 ! D3 Dispersion
1388 CALL section_vals_val_get(xtb_parameter, "DISPERSION_RADIUS", &
1389 r_val=qs_control%xtb_control%rcdisp)
1390 CALL section_vals_val_get(xtb_parameter, "COORDINATION_CUTOFF", &
1391 r_val=qs_control%xtb_control%epscn)
1392 CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", explicit=explicit)
1393 IF (explicit) THEN
1394 CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", r_vals=scal)
1395 qs_control%xtb_control%s6 = scal(1)
1396 qs_control%xtb_control%s8 = scal(2)
1397 ELSE
1398 SELECT CASE (qs_control%xtb_control%gfn_type)
1399 CASE (0)
1400 qs_control%xtb_control%s6 = 1.00_dp
1401 qs_control%xtb_control%s8 = 2.85_dp
1402 CASE (1)
1403 qs_control%xtb_control%s6 = 1.00_dp
1404 qs_control%xtb_control%s8 = 2.40_dp
1405 CASE (2)
1406 cpabort("gfn2-xtb tbd")
1407 CASE DEFAULT
1408 cpabort("GFN type")
1409 END SELECT
1410 END IF
1411 CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", explicit=explicit)
1412 IF (explicit) THEN
1413 CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", r_vals=scal)
1414 qs_control%xtb_control%a1 = scal(1)
1415 qs_control%xtb_control%a2 = scal(2)
1416 ELSE
1417 SELECT CASE (qs_control%xtb_control%gfn_type)
1418 CASE (0)
1419 qs_control%xtb_control%a1 = 0.80_dp
1420 qs_control%xtb_control%a2 = 4.60_dp
1421 CASE (1)
1422 qs_control%xtb_control%a1 = 0.63_dp
1423 qs_control%xtb_control%a2 = 5.00_dp
1424 CASE (2)
1425 cpabort("gfn2-xtb tbd")
1426 CASE DEFAULT
1427 cpabort("GFN type")
1428 END SELECT
1429 END IF
1430 CALL section_vals_val_get(xtb_parameter, "DISPERSION_PARAMETER_FILE", &
1431 c_val=qs_control%xtb_control%dispersion_parameter_file)
1432 ! global parameters
1433 CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", explicit=explicit)
1434 IF (explicit) THEN
1435 CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", r_vals=scal)
1436 qs_control%xtb_control%ks = scal(1)
1437 qs_control%xtb_control%kp = scal(2)
1438 qs_control%xtb_control%kd = scal(3)
1439 qs_control%xtb_control%ksp = scal(4)
1440 qs_control%xtb_control%k2sh = scal(5)
1441 IF (qs_control%xtb_control%gfn_type == 0) THEN
1442 ! enforce ksp for gfn0
1443 qs_control%xtb_control%ksp = 0.5_dp*(scal(1) + scal(2))
1444 END IF
1445 ELSE
1446 SELECT CASE (qs_control%xtb_control%gfn_type)
1447 CASE (0)
1448 qs_control%xtb_control%ks = 2.00_dp
1449 qs_control%xtb_control%kp = 2.4868_dp
1450 qs_control%xtb_control%kd = 2.27_dp
1451 qs_control%xtb_control%ksp = 2.2434_dp
1452 qs_control%xtb_control%k2sh = 1.1241_dp
1453 CASE (1)
1454 qs_control%xtb_control%ks = 1.85_dp
1455 qs_control%xtb_control%kp = 2.25_dp
1456 qs_control%xtb_control%kd = 2.00_dp
1457 qs_control%xtb_control%ksp = 2.08_dp
1458 qs_control%xtb_control%k2sh = 2.85_dp
1459 CASE (2)
1460 cpabort("gfn2-xtb tbd")
1461 CASE DEFAULT
1462 cpabort("GFN type")
1463 END SELECT
1464 END IF
1465 CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", explicit=explicit)
1466 IF (explicit) THEN
1467 CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", r_vals=scal)
1468 qs_control%xtb_control%kg = scal(1)
1469 qs_control%xtb_control%kf = scal(2)
1470 ELSE
1471 SELECT CASE (qs_control%xtb_control%gfn_type)
1472 CASE (0)
1473 qs_control%xtb_control%kg = 2.00_dp
1474 qs_control%xtb_control%kf = 1.50_dp
1475 CASE (1)
1476 qs_control%xtb_control%kg = 2.00_dp
1477 qs_control%xtb_control%kf = 1.50_dp
1478 CASE (2)
1479 cpabort("gfn2-xtb tbd")
1480 CASE DEFAULT
1481 cpabort("GFN type")
1482 END SELECT
1483 END IF
1484 CALL section_vals_val_get(xtb_parameter, "CN_CONSTANTS", r_vals=scal)
1485 qs_control%xtb_control%kcns = scal(1)
1486 qs_control%xtb_control%kcnp = scal(2)
1487 qs_control%xtb_control%kcnd = scal(3)
1488 !
1489 CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", explicit=explicit)
1490 IF (explicit) THEN
1491 CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", r_vals=scal)
1492 SELECT CASE (qs_control%xtb_control%gfn_type)
1493 CASE (0)
1494 qs_control%xtb_control%ksen = scal(1)
1495 qs_control%xtb_control%kpen = scal(2)
1496 qs_control%xtb_control%kden = scal(3)
1497 CASE (1)
1498 qs_control%xtb_control%ken = scal(1)
1499 CASE (2)
1500 cpabort("gfn2-xtb tbd")
1501 CASE DEFAULT
1502 cpabort("GFN type")
1503 END SELECT
1504 ELSE
1505 SELECT CASE (qs_control%xtb_control%gfn_type)
1506 CASE (0)
1507 qs_control%xtb_control%ksen = 0.006_dp
1508 qs_control%xtb_control%kpen = -0.001_dp
1509 qs_control%xtb_control%kden = -0.002_dp
1510 CASE (1)
1511 qs_control%xtb_control%ken = -0.007_dp
1512 CASE (2)
1513 cpabort("gfn2-xtb tbd")
1514 CASE DEFAULT
1515 cpabort("GFN type")
1516 END SELECT
1517 END IF
1518 ! ben
1519 CALL section_vals_val_get(xtb_parameter, "BEN_CONSTANT", r_vals=scal)
1520 qs_control%xtb_control%ben = scal(1)
1521 ! enscale (hidden parameter in repulsion
1522 CALL section_vals_val_get(xtb_parameter, "ENSCALE", explicit=explicit)
1523 IF (explicit) THEN
1524 CALL section_vals_val_get(xtb_parameter, "ENSCALE", &
1525 r_val=qs_control%xtb_control%enscale)
1526 ELSE
1527 SELECT CASE (qs_control%xtb_control%gfn_type)
1528 CASE (0)
1529 qs_control%xtb_control%enscale = -0.09_dp
1530 CASE (1)
1531 qs_control%xtb_control%enscale = 0._dp
1532 CASE (2)
1533 cpabort("gfn2-xtb tbd")
1534 CASE DEFAULT
1535 cpabort("GFN type")
1536 END SELECT
1537 END IF
1538 ! XB
1539 CALL section_vals_val_get(xtb_section, "USE_HALOGEN_CORRECTION", &
1540 l_val=qs_control%xtb_control%xb_interaction)
1541 CALL section_vals_val_get(xtb_parameter, "HALOGEN_BINDING", r_vals=scal)
1542 qs_control%xtb_control%kxr = scal(1)
1543 qs_control%xtb_control%kx2 = scal(2)
1544 ! NONBONDED interactions
1545 CALL section_vals_val_get(xtb_section, "DO_NONBONDED", &
1546 l_val=qs_control%xtb_control%do_nonbonded)
1547 CALL section_vals_get(nonbonded_section, explicit=explicit)
1548 IF (explicit .AND. qs_control%xtb_control%do_nonbonded) THEN
1549 CALL section_vals_get(genpot_section, explicit=explicit, n_repetition=ngp)
1550 IF (explicit) THEN
1551 CALL pair_potential_reallocate(qs_control%xtb_control%nonbonded, 1, ngp, gp=.true.)
1552 CALL read_gp_section(qs_control%xtb_control%nonbonded, genpot_section, 0)
1553 END IF
1554 END IF !nonbonded
1555 CALL section_vals_val_get(xtb_section, "EPS_PAIRPOTENTIAL", &
1556 r_val=qs_control%xtb_control%eps_pair)
1557 ! SR Coulomb
1558 CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_CUT", r_vals=scal)
1559 qs_control%xtb_control%coulomb_sr_cut = scal(1)
1560 CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_EPS", r_vals=scal)
1561 qs_control%xtb_control%coulomb_sr_eps = scal(1)
1562 ! XB_radius
1563 CALL section_vals_val_get(xtb_parameter, "XB_RADIUS", r_val=qs_control%xtb_control%xb_radius)
1564 ! Kab
1565 CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", n_rep_val=n_rep)
1566 ! Coulomb
1567 SELECT CASE (qs_control%xtb_control%gfn_type)
1568 CASE (0)
1569 qs_control%xtb_control%coulomb_interaction = .false.
1570 qs_control%xtb_control%coulomb_lr = .false.
1571 qs_control%xtb_control%tb3_interaction = .false.
1572 qs_control%xtb_control%check_atomic_charges = .false.
1573 CALL section_vals_val_get(xtb_section, "VARIATIONAL_DIPOLE", &
1574 l_val=qs_control%xtb_control%var_dipole)
1575 CASE (1)
1576 ! For debugging purposes
1577 CALL section_vals_val_get(xtb_section, "COULOMB_INTERACTION", &
1578 l_val=qs_control%xtb_control%coulomb_interaction)
1579 CALL section_vals_val_get(xtb_section, "COULOMB_LR", &
1580 l_val=qs_control%xtb_control%coulomb_lr)
1581 CALL section_vals_val_get(xtb_section, "TB3_INTERACTION", &
1582 l_val=qs_control%xtb_control%tb3_interaction)
1583 ! Check for bad atomic charges
1584 CALL section_vals_val_get(xtb_section, "CHECK_ATOMIC_CHARGES", &
1585 l_val=qs_control%xtb_control%check_atomic_charges)
1586 qs_control%xtb_control%var_dipole = .false.
1587 CASE (2)
1588 cpabort("gfn2-xtb tbd")
1589 CASE DEFAULT
1590 cpabort("GFN type")
1591 END SELECT
1592 qs_control%xtb_control%kab_nval = n_rep
1593 IF (n_rep > 0) THEN
1594 ALLOCATE (qs_control%xtb_control%kab_param(3, n_rep))
1595 ALLOCATE (qs_control%xtb_control%kab_types(2, n_rep))
1596 ALLOCATE (qs_control%xtb_control%kab_vals(n_rep))
1597 DO j = 1, n_rep
1598 CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", i_rep_val=j, c_vals=clist)
1599 qs_control%xtb_control%kab_param(1, j) = clist(1)
1600 CALL get_ptable_info(clist(1), &
1601 ielement=qs_control%xtb_control%kab_types(1, j))
1602 qs_control%xtb_control%kab_param(2, j) = clist(2)
1603 CALL get_ptable_info(clist(2), &
1604 ielement=qs_control%xtb_control%kab_types(2, j))
1605 qs_control%xtb_control%kab_param(3, j) = clist(3)
1606 READ (clist(3), '(F10.0)') qs_control%xtb_control%kab_vals(j)
1607 END DO
1608 END IF
1609
1610 IF (qs_control%xtb_control%gfn_type == 0) THEN
1611 CALL section_vals_val_get(xtb_parameter, "SRB_PARAMETER", r_vals=scal)
1612 qs_control%xtb_control%ksrb = scal(1)
1613 qs_control%xtb_control%esrb = scal(2)
1614 qs_control%xtb_control%gscal = scal(3)
1615 qs_control%xtb_control%c1srb = scal(4)
1616 qs_control%xtb_control%c2srb = scal(5)
1617 qs_control%xtb_control%shift = scal(6)
1618 END IF
1619
1620 CALL section_vals_val_get(xtb_section, "EN_SHIFT_TYPE", c_val=cval)
1621 CALL uppercase(cval)
1622 SELECT CASE (trim(cval))
1623 CASE ("SELECT")
1624 qs_control%xtb_control%enshift_type = 0
1625 CASE ("MOLECULE")
1626 qs_control%xtb_control%enshift_type = 1
1627 CASE ("CRYSTAL")
1628 qs_control%xtb_control%enshift_type = 2
1629 CASE DEFAULT
1630 cpabort("Unknown value for EN_SHIFT_TYPE")
1631 END SELECT
1632
1633 ! EEQ solver params
1634 CALL read_eeq_param(eeq_section, qs_control%xtb_control%eeq_sparam)
1635
1636 END IF
1637
1638 ! Optimize LRI basis set
1639 CALL section_vals_get(lri_optbas_section, explicit=qs_control%lri_optbas)
1640
1641 ! Use instead the tblite
1642 CALL section_vals_val_get(xtb_tblite, "_SECTION_PARAMETERS_", &
1643 l_val=qs_control%xtb_control%do_tblite)
1644 CALL section_vals_val_get(xtb_tblite, "METHOD", &
1645 i_val=qs_control%xtb_control%tblite_method)
1646 IF (qs_control%xtb_control%do_tblite) THEN
1647 CALL cite_reference(caldeweyher2017)
1648 CALL cite_reference(caldeweyher2020)
1649 CALL cite_reference(asgeirsson2017)
1650 CALL cite_reference(grimme2017)
1651 CALL cite_reference(bannwarth2019)
1652 !Ewald sum included in tblite
1653 qs_control%xtb_control%do_ewald = .false.
1654 END IF
1655
1656 CALL timestop(handle)
1657 END SUBROUTINE read_qs_section
1658
1659! **************************************************************************************************
1660!> \brief Read TDDFPT-related input parameters.
1661!> \param t_control TDDFPT control parameters
1662!> \param t_section TDDFPT input section
1663!> \param qs_control Quickstep control parameters
1664! **************************************************************************************************
1665 SUBROUTINE read_tddfpt2_control(t_control, t_section, qs_control)
1666 TYPE(tddfpt2_control_type), POINTER :: t_control
1667 TYPE(section_vals_type), POINTER :: t_section
1668 TYPE(qs_control_type), POINTER :: qs_control
1669
1670 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_tddfpt2_control'
1671
1672 CHARACTER(LEN=default_string_length), &
1673 DIMENSION(:), POINTER :: tmpstringlist
1674 INTEGER :: handle, irep, isize, nrep
1675 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
1676 LOGICAL :: do_ewald, do_exchange, expl, explicit, &
1677 multigrid_set
1678 REAL(kind=dp) :: filter, fval, hfx
1679 TYPE(section_vals_type), POINTER :: dipole_section, mgrid_section, &
1680 soc_section, stda_section, xc_func, &
1681 xc_section
1682
1683 CALL timeset(routinen, handle)
1684
1685 CALL section_vals_val_get(t_section, "_SECTION_PARAMETERS_", l_val=t_control%enabled)
1686
1687 CALL section_vals_val_get(t_section, "NSTATES", i_val=t_control%nstates)
1688 CALL section_vals_val_get(t_section, "MAX_ITER", i_val=t_control%niters)
1689 CALL section_vals_val_get(t_section, "MAX_KV", i_val=t_control%nkvs)
1690 CALL section_vals_val_get(t_section, "NLUMO", i_val=t_control%nlumo)
1691 CALL section_vals_val_get(t_section, "NPROC_STATE", i_val=t_control%nprocs)
1692 CALL section_vals_val_get(t_section, "KERNEL", i_val=t_control%kernel)
1693 CALL section_vals_val_get(t_section, "SPINFLIP", i_val=t_control%spinflip)
1694 CALL section_vals_val_get(t_section, "OE_CORR", i_val=t_control%oe_corr)
1695 CALL section_vals_val_get(t_section, "EV_SHIFT", r_val=t_control%ev_shift)
1696 CALL section_vals_val_get(t_section, "EOS_SHIFT", r_val=t_control%eos_shift)
1697
1698 CALL section_vals_val_get(t_section, "CONVERGENCE", r_val=t_control%conv)
1699 CALL section_vals_val_get(t_section, "MIN_AMPLITUDE", r_val=t_control%min_excitation_amplitude)
1700 CALL section_vals_val_get(t_section, "ORTHOGONAL_EPS", r_val=t_control%orthogonal_eps)
1701
1702 CALL section_vals_val_get(t_section, "RESTART", l_val=t_control%is_restart)
1703 CALL section_vals_val_get(t_section, "RKS_TRIPLETS", l_val=t_control%rks_triplets)
1704 CALL section_vals_val_get(t_section, "DO_LRIGPW", l_val=t_control%do_lrigpw)
1705 CALL section_vals_val_get(t_section, "DO_SMEARING", l_val=t_control%do_smearing)
1706 CALL section_vals_val_get(t_section, "DO_BSE", l_val=t_control%do_bse)
1707 CALL section_vals_val_get(t_section, "ADMM_KERNEL_CORRECTION_SYMMETRIC", l_val=t_control%admm_symm)
1708 CALL section_vals_val_get(t_section, "ADMM_KERNEL_XC_CORRECTION", l_val=t_control%admm_xc_correction)
1709 CALL section_vals_val_get(t_section, "EXCITON_DESCRIPTORS", l_val=t_control%do_exciton_descriptors)
1710 CALL section_vals_val_get(t_section, "DIRECTIONAL_EXCITON_DESCRIPTORS", l_val=t_control%do_directional_exciton_descriptors)
1711
1712 ! read automatically generated auxiliary basis for LRI
1713 CALL section_vals_val_get(t_section, "AUTO_BASIS", n_rep_val=nrep)
1714 DO irep = 1, nrep
1715 CALL section_vals_val_get(t_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
1716 IF (SIZE(tmpstringlist) == 2) THEN
1717 CALL uppercase(tmpstringlist(2))
1718 SELECT CASE (tmpstringlist(2))
1719 CASE ("X")
1720 isize = -1
1721 CASE ("SMALL")
1722 isize = 0
1723 CASE ("MEDIUM")
1724 isize = 1
1725 CASE ("LARGE")
1726 isize = 2
1727 CASE ("HUGE")
1728 isize = 3
1729 CASE DEFAULT
1730 cpabort("Unknown basis size in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
1731 END SELECT
1732 !
1733 SELECT CASE (tmpstringlist(1))
1734 CASE ("X")
1735 CASE ("P_LRI_AUX")
1736 t_control%auto_basis_p_lri_aux = isize
1737 CASE DEFAULT
1738 cpabort("Unknown basis type in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
1739 END SELECT
1740 ELSE
1741 CALL cp_abort(__location__, &
1742 "AUTO_BASIS keyword in &PROPERTIES &TDDFT section has a wrong number of arguments.")
1743 END IF
1744 END DO
1745
1746 IF (t_control%conv < 0) &
1747 t_control%conv = abs(t_control%conv)
1748
1749 ! DIPOLE_MOMENTS subsection
1750 dipole_section => section_vals_get_subs_vals(t_section, "DIPOLE_MOMENTS")
1751 CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", explicit=explicit)
1752 IF (explicit) THEN
1753 CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", i_val=t_control%dipole_form)
1754 ELSE
1755 t_control%dipole_form = 0
1756 END IF
1757 CALL section_vals_val_get(dipole_section, "REFERENCE", i_val=t_control%dipole_reference)
1758 CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", explicit=explicit)
1759 IF (explicit) THEN
1760 CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", r_vals=t_control%dipole_ref_point)
1761 ELSE
1762 NULLIFY (t_control%dipole_ref_point)
1763 IF (t_control%dipole_form == tddfpt_dipole_length .AND. t_control%dipole_reference == use_mom_ref_user) THEN
1764 cpabort("User-defined reference point should be given explicitly")
1765 END IF
1766 END IF
1767
1768 !SOC subsection
1769 soc_section => section_vals_get_subs_vals(t_section, "SOC")
1770 CALL section_vals_get(soc_section, explicit=explicit)
1771 IF (explicit) THEN
1772 t_control%do_soc = .true.
1773 END IF
1774
1775 ! MGRID subsection
1776 mgrid_section => section_vals_get_subs_vals(t_section, "MGRID")
1777 CALL section_vals_get(mgrid_section, explicit=t_control%mgrid_is_explicit)
1778
1779 IF (t_control%mgrid_is_explicit) THEN
1780 CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=t_control%mgrid_ngrids, explicit=explicit)
1781 IF (.NOT. explicit) t_control%mgrid_ngrids = SIZE(qs_control%e_cutoff)
1782
1783 CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=t_control%mgrid_cutoff, explicit=explicit)
1784 IF (.NOT. explicit) t_control%mgrid_cutoff = qs_control%cutoff
1785
1786 CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", &
1787 r_val=t_control%mgrid_progression_factor, explicit=explicit)
1788 IF (explicit) THEN
1789 IF (t_control%mgrid_progression_factor <= 1.0_dp) &
1790 CALL cp_abort(__location__, &
1791 "Progression factor should be greater then 1.0 to ensure multi-grid ordering")
1792 ELSE
1793 t_control%mgrid_progression_factor = qs_control%progression_factor
1794 END IF
1795
1796 CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=t_control%mgrid_commensurate_mgrids, explicit=explicit)
1797 IF (.NOT. explicit) t_control%mgrid_commensurate_mgrids = qs_control%commensurate_mgrids
1798 IF (t_control%mgrid_commensurate_mgrids) THEN
1799 IF (explicit) THEN
1800 t_control%mgrid_progression_factor = 4.0_dp
1801 ELSE
1802 t_control%mgrid_progression_factor = qs_control%progression_factor
1803 END IF
1804 END IF
1805
1806 CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=t_control%mgrid_relative_cutoff, explicit=explicit)
1807 IF (.NOT. explicit) t_control%mgrid_relative_cutoff = qs_control%relative_cutoff
1808
1809 CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set, explicit=explicit)
1810 IF (.NOT. explicit) multigrid_set = .false.
1811 IF (multigrid_set) THEN
1812 CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=t_control%mgrid_e_cutoff)
1813 ELSE
1814 NULLIFY (t_control%mgrid_e_cutoff)
1815 END IF
1816
1817 CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=t_control%mgrid_realspace_mgrids, explicit=explicit)
1818 IF (.NOT. explicit) t_control%mgrid_realspace_mgrids = qs_control%realspace_mgrids
1819
1820 CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
1821 l_val=t_control%mgrid_skip_load_balance, explicit=explicit)
1822 IF (.NOT. explicit) t_control%mgrid_skip_load_balance = qs_control%skip_load_balance_distributed
1823
1824 IF (ASSOCIATED(t_control%mgrid_e_cutoff)) THEN
1825 IF (SIZE(t_control%mgrid_e_cutoff) /= t_control%mgrid_ngrids) &
1826 cpabort("Inconsistent values for number of multi-grids")
1827
1828 ! sort multi-grids in descending order according to their cutoff values
1829 t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
1830 ALLOCATE (inds(t_control%mgrid_ngrids))
1831 CALL sort(t_control%mgrid_e_cutoff, t_control%mgrid_ngrids, inds)
1832 DEALLOCATE (inds)
1833 t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
1834 END IF
1835 END IF
1836
1837 ! expand XC subsection (if given explicitly)
1838 xc_section => section_vals_get_subs_vals(t_section, "XC")
1839 xc_func => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
1840 CALL section_vals_get(xc_func, explicit=explicit)
1841 IF (explicit) &
1842 CALL xc_functionals_expand(xc_func, xc_section)
1843
1844 ! sTDA subsection
1845 stda_section => section_vals_get_subs_vals(t_section, "STDA")
1846 IF (t_control%kernel == tddfpt_kernel_stda) THEN
1847 t_control%stda_control%hfx_fraction = 0.0_dp
1848 t_control%stda_control%do_exchange = .true.
1849 t_control%stda_control%eps_td_filter = 1.e-10_dp
1850 t_control%stda_control%mn_alpha = -99.0_dp
1851 t_control%stda_control%mn_beta = -99.0_dp
1852 ! set default for Ewald method (on/off) dependent on periodicity
1853 SELECT CASE (qs_control%periodicity)
1854 CASE (0)
1855 t_control%stda_control%do_ewald = .false.
1856 CASE (1)
1857 t_control%stda_control%do_ewald = .true.
1858 CASE (2)
1859 t_control%stda_control%do_ewald = .true.
1860 CASE (3)
1861 t_control%stda_control%do_ewald = .true.
1862 CASE DEFAULT
1863 cpabort("Illegal value for periodiciy")
1864 END SELECT
1865 CALL section_vals_get(stda_section, explicit=explicit)
1866 IF (explicit) THEN
1867 CALL section_vals_val_get(stda_section, "HFX_FRACTION", r_val=hfx, explicit=expl)
1868 IF (expl) t_control%stda_control%hfx_fraction = hfx
1869 CALL section_vals_val_get(stda_section, "EPS_TD_FILTER", r_val=filter, explicit=expl)
1870 IF (expl) t_control%stda_control%eps_td_filter = filter
1871 CALL section_vals_val_get(stda_section, "DO_EWALD", l_val=do_ewald, explicit=expl)
1872 IF (expl) t_control%stda_control%do_ewald = do_ewald
1873 CALL section_vals_val_get(stda_section, "DO_EXCHANGE", l_val=do_exchange, explicit=expl)
1874 IF (expl) t_control%stda_control%do_exchange = do_exchange
1875 CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_CEXP", r_val=fval)
1876 t_control%stda_control%mn_alpha = fval
1877 CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_XEXP", r_val=fval)
1878 t_control%stda_control%mn_beta = fval
1879 END IF
1880 CALL section_vals_val_get(stda_section, "COULOMB_SR_CUT", r_val=fval)
1881 t_control%stda_control%coulomb_sr_cut = fval
1882 CALL section_vals_val_get(stda_section, "COULOMB_SR_EPS", r_val=fval)
1883 t_control%stda_control%coulomb_sr_eps = fval
1884 END IF
1885
1886 CALL timestop(handle)
1887 END SUBROUTINE read_tddfpt2_control
1888
1889! **************************************************************************************************
1890!> \brief Write the DFT control parameters to the output unit.
1891!> \param dft_control ...
1892!> \param dft_section ...
1893! **************************************************************************************************
1894 SUBROUTINE write_dft_control(dft_control, dft_section)
1895 TYPE(dft_control_type), POINTER :: dft_control
1896 TYPE(section_vals_type), POINTER :: dft_section
1897
1898 CHARACTER(len=*), PARAMETER :: routinen = 'write_dft_control'
1899
1900 CHARACTER(LEN=20) :: tmpstr
1901 INTEGER :: handle, i, i_rep, n_rep, output_unit
1902 REAL(kind=dp) :: density_cut, density_smooth_cut_range, &
1903 gradient_cut, tau_cut
1904 TYPE(cp_logger_type), POINTER :: logger
1905 TYPE(enumeration_type), POINTER :: enum
1906 TYPE(keyword_type), POINTER :: keyword
1907 TYPE(section_type), POINTER :: section
1908 TYPE(section_vals_type), POINTER :: xc_section
1909
1910 IF (dft_control%qs_control%semi_empirical) RETURN
1911 IF (dft_control%qs_control%dftb) RETURN
1912 IF (dft_control%qs_control%xtb) THEN
1913 CALL write_xtb_control(dft_control%qs_control%xtb_control, dft_section)
1914 RETURN
1915 END IF
1916 CALL timeset(routinen, handle)
1917
1918 NULLIFY (logger)
1919 logger => cp_get_default_logger()
1920
1921 output_unit = cp_print_key_unit_nr(logger, dft_section, &
1922 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
1923
1924 IF (output_unit > 0) THEN
1925
1926 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1927
1928 IF (dft_control%uks) THEN
1929 WRITE (unit=output_unit, fmt="(/,T2,A,T78,A)") &
1930 "DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation", "UKS"
1931 ELSE IF (dft_control%roks) THEN
1932 WRITE (unit=output_unit, fmt="(/,T2,A,T77,A)") &
1933 "DFT| Spin restricted open Kohn-Sham calculation", "ROKS"
1934 ELSE
1935 WRITE (unit=output_unit, fmt="(/,T2,A,T78,A)") &
1936 "DFT| Spin restricted Kohn-Sham (RKS) calculation", "RKS"
1937 END IF
1938
1939 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1940 "DFT| Multiplicity", dft_control%multiplicity
1941 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1942 "DFT| Number of spin states", dft_control%nspins
1943
1944 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1945 "DFT| Charge", dft_control%charge
1946
1947 IF (dft_control%sic_method_id /= sic_none) CALL cite_reference(vandevondele2005b)
1948 SELECT CASE (dft_control%sic_method_id)
1949 CASE (sic_none)
1950 tmpstr = "NO"
1951 CASE (sic_mauri_spz)
1952 tmpstr = "SPZ/MAURI SIC"
1953 CASE (sic_mauri_us)
1954 tmpstr = "US/MAURI SIC"
1955 CASE (sic_ad)
1956 tmpstr = "AD SIC"
1957 CASE (sic_eo)
1958 tmpstr = "Explicit Orbital SIC"
1959 CASE DEFAULT
1960 ! fix throughout the cp2k for this option
1961 cpabort("SIC option unknown")
1962 END SELECT
1963
1964 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
1965 "DFT| Self-interaction correction (SIC)", adjustr(trim(tmpstr))
1966
1967 IF (dft_control%sic_method_id /= sic_none) THEN
1968 WRITE (unit=output_unit, fmt="(T2,A,T66,ES15.6)") &
1969 "DFT| SIC scaling parameter a", dft_control%sic_scaling_a, &
1970 "DFT| SIC scaling parameter b", dft_control%sic_scaling_b
1971 END IF
1972
1973 IF (dft_control%sic_method_id == sic_eo) THEN
1974 IF (dft_control%sic_list_id == sic_list_all) THEN
1975 WRITE (unit=output_unit, fmt="(T2,A,T66,A)") &
1976 "DFT| SIC orbitals", "ALL"
1977 END IF
1978 IF (dft_control%sic_list_id == sic_list_unpaired) THEN
1979 WRITE (unit=output_unit, fmt="(T2,A,T66,A)") &
1980 "DFT| SIC orbitals", "UNPAIRED"
1981 END IF
1982 END IF
1983
1984 CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
1985 CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
1986 CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
1987 CALL section_vals_val_get(xc_section, "density_smooth_cutoff_range", r_val=density_smooth_cut_range)
1988
1989 WRITE (unit=output_unit, fmt="(T2,A,T66,ES15.6)") &
1990 "DFT| Cutoffs: density ", density_cut, &
1991 "DFT| gradient", gradient_cut, &
1992 "DFT| tau ", tau_cut, &
1993 "DFT| cutoff_smoothing_range", density_smooth_cut_range
1994 CALL section_vals_val_get(xc_section, "XC_GRID%XC_SMOOTH_RHO", &
1995 c_val=tmpstr)
1996 WRITE (output_unit, '( A, T61, A )') &
1997 " DFT| XC density smoothing ", adjustr(tmpstr)
1998 CALL section_vals_val_get(xc_section, "XC_GRID%XC_DERIV", &
1999 c_val=tmpstr)
2000 WRITE (output_unit, '( A, T61, A )') &
2001 " DFT| XC derivatives ", adjustr(tmpstr)
2002 IF (dft_control%dft_plus_u) THEN
2003 NULLIFY (enum, keyword, section)
2004 CALL create_dft_section(section)
2005 keyword => section_get_keyword(section, "PLUS_U_METHOD")
2006 CALL keyword_get(keyword, enum=enum)
2007 WRITE (unit=output_unit, fmt="(/,T2,A,T41,A40)") &
2008 "DFT+U| Method", adjustr(trim(enum_i2c(enum, dft_control%plus_u_method_id)))
2009 WRITE (unit=output_unit, fmt="(T2,A)") &
2010 "DFT+U| Check atomic kind information for details"
2011 CALL section_release(section)
2012 END IF
2013
2014 WRITE (unit=output_unit, fmt="(A)") ""
2015 CALL xc_write(output_unit, xc_section, dft_control%lsd)
2016
2017 IF (dft_control%apply_period_efield) THEN
2018 WRITE (unit=output_unit, fmt="(A)") ""
2019 IF (dft_control%period_efield%displacement_field) THEN
2020 WRITE (unit=output_unit, fmt="(T2,A)") &
2021 "PERIODIC_EFIELD| Use displacement field formulation"
2022 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
2023 "PERIODIC_EFIELD| Displacement field filter: x", &
2024 dft_control%period_efield%d_filter(1), &
2025 "PERIODIC_EFIELD| y", &
2026 dft_control%period_efield%d_filter(2), &
2027 "PERIODIC_EFIELD| z", &
2028 dft_control%period_efield%d_filter(3)
2029 END IF
2030 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
2031 "PERIODIC_EFIELD| Polarisation vector: x", &
2032 dft_control%period_efield%polarisation(1), &
2033 "PERIODIC_EFIELD| y", &
2034 dft_control%period_efield%polarisation(2), &
2035 "PERIODIC_EFIELD| z", &
2036 dft_control%period_efield%polarisation(3)
2037
2038 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,I14)") &
2039 "PERIODIC_EFIELD| Start Frame:", &
2040 dft_control%period_efield%start_frame, &
2041 "PERIODIC_EFIELD| End Frame:", &
2042 dft_control%period_efield%end_frame
2043
2044 IF (ALLOCATED(dft_control%period_efield%strength_list)) THEN
2045 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,I14)") &
2046 "PERIODIC_EFIELD| Number of Intensities:", &
2047 SIZE(dft_control%period_efield%strength_list)
2048 WRITE (unit=output_unit, fmt="(T2,A,I10,T66,1X,ES14.6)") &
2049 "PERIODIC_EFIELD| Intensity List [a.u.] ", &
2050 1, dft_control%period_efield%strength_list(1)
2051 DO i = 2, SIZE(dft_control%period_efield%strength_list)
2052 WRITE (unit=output_unit, fmt="(T2,A,I10,T66,1X,ES14.6)") &
2053 "PERIODIC_EFIELD| ", &
2054 i, dft_control%period_efield%strength_list(i)
2055 END DO
2056 ELSE
2057 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
2058 "PERIODIC_EFIELD| Intensity [a.u.]:", &
2059 dft_control%period_efield%strength
2060 END IF
2061
2062 IF (sqrt(dot_product(dft_control%period_efield%polarisation, &
2063 dft_control%period_efield%polarisation)) < epsilon(0.0_dp)) THEN
2064 cpabort("Invalid (too small) polarisation vector specified for PERIODIC_EFIELD")
2065 END IF
2066 END IF
2067
2068 IF (dft_control%do_sccs) THEN
2069 WRITE (unit=output_unit, fmt="(/,T2,A)") &
2070 "SCCS| Self-consistent continuum solvation model"
2071 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2072 "SCCS| Relative permittivity of the solvent (medium)", &
2073 dft_control%sccs_control%epsilon_solvent, &
2074 "SCCS| Absolute permittivity [a.u.]", &
2075 dft_control%sccs_control%epsilon_solvent/fourpi
2076 SELECT CASE (dft_control%sccs_control%method_id)
2077 CASE (sccs_andreussi)
2078 WRITE (unit=output_unit, fmt="(T2,A,/,(T2,A,T61,ES20.6))") &
2079 "SCCS| Dielectric function proposed by Andreussi et al.", &
2080 "SCCS| rho_max", dft_control%sccs_control%rho_max, &
2081 "SCCS| rho_min", dft_control%sccs_control%rho_min
2082 CASE (sccs_fattebert_gygi)
2083 WRITE (unit=output_unit, fmt="(T2,A,/,(T2,A,T61,ES20.6))") &
2084 "SCCS| Dielectric function proposed by Fattebert and Gygi", &
2085 "SCCS| beta", dft_control%sccs_control%beta, &
2086 "SCCS| rho_zero", dft_control%sccs_control%rho_zero
2087 CASE DEFAULT
2088 cpabort("Invalid SCCS model specified. Please, check your input!")
2089 END SELECT
2090 SELECT CASE (dft_control%sccs_control%derivative_method)
2091 CASE (sccs_derivative_fft)
2092 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2093 "SCCS| Numerical derivative calculation", &
2094 adjustr("FFT")
2095 CASE (sccs_derivative_cd3)
2096 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2097 "SCCS| Numerical derivative calculation", &
2098 adjustr("3-point stencil central differences")
2099 CASE (sccs_derivative_cd5)
2100 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2101 "SCCS| Numerical derivative calculation", &
2102 adjustr("5-point stencil central differences")
2103 CASE (sccs_derivative_cd7)
2104 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2105 "SCCS| Numerical derivative calculation", &
2106 adjustr("7-point stencil central differences")
2107 CASE DEFAULT
2108 CALL cp_abort(__location__, &
2109 "Invalid derivative method specified for SCCS model. "// &
2110 "Please, check your input!")
2111 END SELECT
2112 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2113 "SCCS| Repulsion parameter alpha [mN/m] = [dyn/cm]", &
2114 cp_unit_from_cp2k(dft_control%sccs_control%alpha_solvent, "mN/m")
2115 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2116 "SCCS| Dispersion parameter beta [GPa]", &
2117 cp_unit_from_cp2k(dft_control%sccs_control%beta_solvent, "GPa")
2118 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2119 "SCCS| Surface tension gamma [mN/m] = [dyn/cm]", &
2120 cp_unit_from_cp2k(dft_control%sccs_control%gamma_solvent, "mN/m")
2121 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2122 "SCCS| Mixing parameter applied during the iteration cycle", &
2123 dft_control%sccs_control%mixing
2124 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2125 "SCCS| Tolerance for the convergence of the SCCS iteration cycle", &
2126 dft_control%sccs_control%eps_sccs
2127 WRITE (unit=output_unit, fmt="(T2,A,T61,I20)") &
2128 "SCCS| Maximum number of iteration steps", &
2129 dft_control%sccs_control%max_iter
2130 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2131 "SCCS| SCF convergence threshold for starting the SCCS iteration", &
2132 dft_control%sccs_control%eps_scf
2133 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2134 "SCCS| Numerical increment for the cavity surface calculation", &
2135 dft_control%sccs_control%delta_rho
2136 END IF
2137
2138 WRITE (unit=output_unit, fmt="(A)") ""
2139
2140 END IF
2141
2142 IF (dft_control%hairy_probes .EQV. .true.) THEN
2143 n_rep = SIZE(dft_control%probe)
2144 IF (output_unit > 0) THEN
2145 DO i_rep = 1, n_rep
2146 WRITE (unit=output_unit, fmt="(T2,A,I5)") &
2147 "HP | hair probe set", i_rep
2148 WRITE (unit=output_unit, fmt="(T2,A,T61,*(I5))") &
2149 "HP| atom indexes", &
2150 (dft_control%probe(i_rep)%atom_ids(i), i=1, dft_control%probe(i_rep)%natoms)
2151 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2152 "HP| potential", dft_control%probe(i_rep)%mu
2153 WRITE (unit=output_unit, fmt="(T2,A,T61,F20.2)") &
2154 "HP| temperature", dft_control%probe(i_rep)%T
2155 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2156 "HP| eps_hp", dft_control%probe(i_rep)%eps_hp
2157 END DO
2158 END IF
2159 END IF
2160
2161 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2162 "PRINT%DFT_CONTROL_PARAMETERS")
2163
2164 CALL timestop(handle)
2165
2166 END SUBROUTINE write_dft_control
2167
2168! **************************************************************************************************
2169!> \brief Write the ADMM control parameters to the output unit.
2170!> \param admm_control ...
2171!> \param dft_section ...
2172! **************************************************************************************************
2173 SUBROUTINE write_admm_control(admm_control, dft_section)
2174 TYPE(admm_control_type), POINTER :: admm_control
2175 TYPE(section_vals_type), POINTER :: dft_section
2176
2177 INTEGER :: iounit
2178 TYPE(cp_logger_type), POINTER :: logger
2179
2180 NULLIFY (logger)
2181 logger => cp_get_default_logger()
2182
2183 iounit = cp_print_key_unit_nr(logger, dft_section, &
2184 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2185
2186 IF (iounit > 0) THEN
2187
2188 SELECT CASE (admm_control%admm_type)
2189 CASE (no_admm_type)
2190 WRITE (unit=iounit, fmt="(/,T2,A,T77,A)") "ADMM| Specific ADMM type specified", "NONE"
2191 CASE (admm1_type)
2192 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM1"
2193 CASE (admm2_type)
2194 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM2"
2195 CASE (admms_type)
2196 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMS"
2197 CASE (admmp_type)
2198 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMP"
2199 CASE (admmq_type)
2200 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMQ"
2201 CASE DEFAULT
2202 cpabort("admm_type")
2203 END SELECT
2204
2205 SELECT CASE (admm_control%purification_method)
2206 CASE (do_admm_purify_none)
2207 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Density matrix purification method", "NONE"
2208 CASE (do_admm_purify_cauchy)
2209 WRITE (unit=iounit, fmt="(T2,A,T75,A)") "ADMM| Density matrix purification method", "Cauchy"
2210 CASE (do_admm_purify_cauchy_subspace)
2211 WRITE (unit=iounit, fmt="(T2,A,T66,A)") "ADMM| Density matrix purification method", "Cauchy subspace"
2212 CASE (do_admm_purify_mo_diag)
2213 WRITE (unit=iounit, fmt="(T2,A,T63,A)") "ADMM| Density matrix purification method", "MO diagonalization"
2214 CASE (do_admm_purify_mo_no_diag)
2215 WRITE (unit=iounit, fmt="(T2,A,T71,A)") "ADMM| Density matrix purification method", "MO no diag"
2216 CASE (do_admm_purify_mcweeny)
2217 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Density matrix purification method", "McWeeny"
2218 CASE (do_admm_purify_none_dm)
2219 WRITE (unit=iounit, fmt="(T2,A,T73,A)") "ADMM| Density matrix purification method", "NONE(DM)"
2220 CASE DEFAULT
2221 cpabort("admm_purification_method")
2222 END SELECT
2223
2224 SELECT CASE (admm_control%method)
2225 CASE (do_admm_basis_projection)
2226 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Orbital projection on ADMM basis"
2227 CASE (do_admm_blocking_purify_full)
2228 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Blocked Fock matrix projection with full purification"
2229 CASE (do_admm_blocked_projection)
2230 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Blocked Fock matrix projection"
2231 CASE (do_admm_charge_constrained_projection)
2232 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Orbital projection with charge constrain"
2233 CASE DEFAULT
2234 cpabort("admm method")
2235 END SELECT
2236
2237 SELECT CASE (admm_control%scaling_model)
2238 CASE (do_admm_exch_scaling_none)
2239 CASE (do_admm_exch_scaling_merlot)
2240 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Use Merlot (2014) scaling model"
2241 CASE DEFAULT
2242 cpabort("admm scaling_model")
2243 END SELECT
2244
2245 WRITE (unit=iounit, fmt="(T2,A,T61,G20.10)") "ADMM| eps_filter", admm_control%eps_filter
2246
2247 SELECT CASE (admm_control%aux_exch_func)
2248 CASE (do_admm_aux_exch_func_none)
2249 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| No exchange functional correction term used"
2250 CASE (do_admm_aux_exch_func_default, do_admm_aux_exch_func_default_libxc)
2251 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "(W)PBEX"
2252 CASE (do_admm_aux_exch_func_pbex, do_admm_aux_exch_func_pbex_libxc)
2253 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "PBEX"
2254 CASE (do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc)
2255 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "OPTX"
2256 CASE (do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc)
2257 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "Becke88"
2258 CASE (do_admm_aux_exch_func_sx_libxc)
2259 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "SlaterX"
2260 CASE DEFAULT
2261 cpabort("admm aux_exch_func")
2262 END SELECT
2263
2264 WRITE (unit=iounit, fmt="(A)") ""
2265
2266 END IF
2267
2268 CALL cp_print_key_finished_output(iounit, logger, dft_section, &
2269 "PRINT%DFT_CONTROL_PARAMETERS")
2270 END SUBROUTINE write_admm_control
2271
2272! **************************************************************************************************
2273!> \brief Write the xTB control parameters to the output unit.
2274!> \param xtb_control ...
2275!> \param dft_section ...
2276! **************************************************************************************************
2277 SUBROUTINE write_xtb_control(xtb_control, dft_section)
2278 TYPE(xtb_control_type), POINTER :: xtb_control
2279 TYPE(section_vals_type), POINTER :: dft_section
2280
2281 CHARACTER(len=*), PARAMETER :: routinen = 'write_xtb_control'
2282
2283 INTEGER :: handle, output_unit
2284 TYPE(cp_logger_type), POINTER :: logger
2285
2286 CALL timeset(routinen, handle)
2287 NULLIFY (logger)
2288 logger => cp_get_default_logger()
2289
2290 output_unit = cp_print_key_unit_nr(logger, dft_section, &
2291 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2292
2293 IF (output_unit > 0) THEN
2294
2295 WRITE (unit=output_unit, fmt="(/,T2,A,T31,A50)") &
2296 "xTB| Parameter file", adjustr(trim(xtb_control%parameter_file_name))
2297 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2298 "xTB| Basis expansion STO-NG", xtb_control%sto_ng
2299 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2300 "xTB| Basis expansion STO-NG for Hydrogen", xtb_control%h_sto_ng
2301 WRITE (unit=output_unit, fmt="(T2,A,T71,E10.4)") &
2302 "xTB| Repulsive pair potential accuracy", xtb_control%eps_pair
2303 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.6)") &
2304 "xTB| Repulsive enhancement factor", xtb_control%enscale
2305 WRITE (unit=output_unit, fmt="(T2,A,T71,L10)") &
2306 "xTB| Halogen interaction potential", xtb_control%xb_interaction
2307 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2308 "xTB| Halogen interaction potential cutoff radius", xtb_control%xb_radius
2309 WRITE (unit=output_unit, fmt="(T2,A,T71,L10)") &
2310 "xTB| Nonbonded interactions", xtb_control%do_nonbonded
2311 SELECT CASE (xtb_control%vdw_type)
2312 CASE (xtb_vdw_type_none)
2313 WRITE (unit=output_unit, fmt="(T2,A)") "xTB| No vdW potential selected"
2314 CASE (xtb_vdw_type_d3)
2315 WRITE (unit=output_unit, fmt="(T2,A,T72,A)") "xTB| vdW potential type:", "DFTD3(BJ)"
2316 WRITE (unit=output_unit, fmt="(T2,A,T31,A50)") &
2317 "xTB| D3 Dispersion: Parameter file", adjustr(trim(xtb_control%dispersion_parameter_file))
2318 CASE (xtb_vdw_type_d4)
2319 WRITE (unit=output_unit, fmt="(T2,A,T76,A)") "xTB| vdW potential type:", "DFTD4"
2320 WRITE (unit=output_unit, fmt="(T2,A,T31,A50)") &
2321 "xTB| D4 Dispersion: Parameter file", adjustr(trim(xtb_control%dispersion_parameter_file))
2322 CASE DEFAULT
2323 cpabort("vdw type")
2324 END SELECT
2325 WRITE (unit=output_unit, fmt="(T2,A,T51,3F10.3)") &
2326 "xTB| Huckel constants ks kp kd", xtb_control%ks, xtb_control%kp, xtb_control%kd
2327 WRITE (unit=output_unit, fmt="(T2,A,T61,2F10.3)") &
2328 "xTB| Huckel constants ksp k2sh", xtb_control%ksp, xtb_control%k2sh
2329 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2330 "xTB| Mataga-Nishimoto exponent", xtb_control%kg
2331 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2332 "xTB| Repulsion potential exponent", xtb_control%kf
2333 WRITE (unit=output_unit, fmt="(T2,A,T51,3F10.3)") &
2334 "xTB| Coordination number scaling kcn(s) kcn(p) kcn(d)", &
2335 xtb_control%kcns, xtb_control%kcnp, xtb_control%kcnd
2336 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2337 "xTB| Electronegativity scaling", xtb_control%ken
2338 WRITE (unit=output_unit, fmt="(T2,A,T61,2F10.3)") &
2339 "xTB| Halogen potential scaling kxr kx2", xtb_control%kxr, xtb_control%kx2
2340 WRITE (unit=output_unit, fmt="(/)")
2341
2342 END IF
2343
2344 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2345 "PRINT%DFT_CONTROL_PARAMETERS")
2346
2347 CALL timestop(handle)
2348
2349 END SUBROUTINE write_xtb_control
2350
2351! **************************************************************************************************
2352!> \brief Purpose: Write the QS control parameters to the output unit.
2353!> \param qs_control ...
2354!> \param dft_section ...
2355! **************************************************************************************************
2356 SUBROUTINE write_qs_control(qs_control, dft_section)
2357 TYPE(qs_control_type), INTENT(IN) :: qs_control
2358 TYPE(section_vals_type), POINTER :: dft_section
2359
2360 CHARACTER(len=*), PARAMETER :: routinen = 'write_qs_control'
2361
2362 CHARACTER(len=20) :: method, quadrature
2363 INTEGER :: handle, i, igrid_level, ngrid_level, &
2364 output_unit
2365 TYPE(cp_logger_type), POINTER :: logger
2366 TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
2367 TYPE(enumeration_type), POINTER :: enum
2368 TYPE(keyword_type), POINTER :: keyword
2369 TYPE(section_type), POINTER :: qs_section
2370 TYPE(section_vals_type), POINTER :: print_section_vals, qs_section_vals
2371
2372 IF (qs_control%semi_empirical) RETURN
2373 IF (qs_control%dftb) RETURN
2374 IF (qs_control%xtb) RETURN
2375 CALL timeset(routinen, handle)
2376 NULLIFY (logger, print_section_vals, qs_section, qs_section_vals)
2377 logger => cp_get_default_logger()
2378 print_section_vals => section_vals_get_subs_vals(dft_section, "PRINT")
2379 qs_section_vals => section_vals_get_subs_vals(dft_section, "QS")
2380 CALL section_vals_get(qs_section_vals, section=qs_section)
2381
2382 NULLIFY (enum, keyword)
2383 keyword => section_get_keyword(qs_section, "METHOD")
2384 CALL keyword_get(keyword, enum=enum)
2385 method = trim(enum_i2c(enum, qs_control%method_id))
2386
2387 NULLIFY (enum, keyword)
2388 keyword => section_get_keyword(qs_section, "QUADRATURE")
2389 CALL keyword_get(keyword, enum=enum)
2390 quadrature = trim(enum_i2c(enum, qs_control%gapw_control%quadrature))
2391
2392 output_unit = cp_print_key_unit_nr(logger, print_section_vals, &
2393 "DFT_CONTROL_PARAMETERS", extension=".Log")
2394 IF (output_unit > 0) THEN
2395 ngrid_level = SIZE(qs_control%e_cutoff)
2396 WRITE (unit=output_unit, fmt="(/,T2,A,T61,A20)") &
2397 "QS| Method:", adjustr(method)
2398 IF (qs_control%pw_grid_opt%spherical) THEN
2399 WRITE (unit=output_unit, fmt="(T2,A,T61,A)") &
2400 "QS| Density plane wave grid type", " SPHERICAL HALFSPACE"
2401 ELSE IF (qs_control%pw_grid_opt%fullspace) THEN
2402 WRITE (unit=output_unit, fmt="(T2,A,T57,A)") &
2403 "QS| Density plane wave grid type", " NON-SPHERICAL FULLSPACE"
2404 ELSE
2405 WRITE (unit=output_unit, fmt="(T2,A,T57,A)") &
2406 "QS| Density plane wave grid type", " NON-SPHERICAL HALFSPACE"
2407 END IF
2408 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2409 "QS| Number of grid levels:", SIZE(qs_control%e_cutoff)
2410 IF (ngrid_level == 1) THEN
2411 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2412 "QS| Density cutoff [a.u.]:", qs_control%e_cutoff(1)
2413 ELSE
2414 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2415 "QS| Density cutoff [a.u.]:", qs_control%cutoff
2416 IF (qs_control%commensurate_mgrids) &
2417 WRITE (unit=output_unit, fmt="(T2,A)") "QS| Using commensurate multigrids"
2418 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2419 "QS| Multi grid cutoff [a.u.]: 1) grid level", qs_control%e_cutoff(1)
2420 WRITE (unit=output_unit, fmt="(T2,A,I3,A,T71,F10.1)") &
2421 ("QS| ", igrid_level, ") grid level", &
2422 qs_control%e_cutoff(igrid_level), &
2423 igrid_level=2, SIZE(qs_control%e_cutoff))
2424 END IF
2425 IF (qs_control%pao) THEN
2426 WRITE (unit=output_unit, fmt="(T2,A)") "QS| PAO active"
2427 END IF
2428 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2429 "QS| Grid level progression factor:", qs_control%progression_factor
2430 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2431 "QS| Relative density cutoff [a.u.]:", qs_control%relative_cutoff
2432 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2433 "QS| Interaction thresholds: eps_pgf_orb:", &
2434 qs_control%eps_pgf_orb, &
2435 "QS| eps_filter_matrix:", &
2436 qs_control%eps_filter_matrix, &
2437 "QS| eps_core_charge:", &
2438 qs_control%eps_core_charge, &
2439 "QS| eps_rho_gspace:", &
2440 qs_control%eps_rho_gspace, &
2441 "QS| eps_rho_rspace:", &
2442 qs_control%eps_rho_rspace, &
2443 "QS| eps_gvg_rspace:", &
2444 qs_control%eps_gvg_rspace, &
2445 "QS| eps_ppl:", &
2446 qs_control%eps_ppl, &
2447 "QS| eps_ppnl:", &
2448 qs_control%eps_ppnl
2449 IF (qs_control%gapw) THEN
2450 SELECT CASE (qs_control%gapw_control%basis_1c)
2451 CASE (gapw_1c_orb)
2452 WRITE (unit=output_unit, fmt="(T2,A)") &
2453 "QS| GAPW| One center basis from orbital basis primitives"
2454 CASE (gapw_1c_small)
2455 WRITE (unit=output_unit, fmt="(T2,A)") &
2456 "QS| GAPW| One center basis extended with primitives (small:s)"
2457 CASE (gapw_1c_medium)
2458 WRITE (unit=output_unit, fmt="(T2,A)") &
2459 "QS| GAPW| One center basis extended with primitives (medium:sp)"
2460 CASE (gapw_1c_large)
2461 WRITE (unit=output_unit, fmt="(T2,A)") &
2462 "QS| GAPW| One center basis extended with primitives (large:spd)"
2463 CASE (gapw_1c_very_large)
2464 WRITE (unit=output_unit, fmt="(T2,A)") &
2465 "QS| GAPW| One center basis extended with primitives (very large:spdf)"
2466 CASE DEFAULT
2467 cpabort("basis_1c incorrect")
2468 END SELECT
2469 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2470 "QS| GAPW| eps_fit:", &
2471 qs_control%gapw_control%eps_fit, &
2472 "QS| GAPW| eps_iso:", &
2473 qs_control%gapw_control%eps_iso, &
2474 "QS| GAPW| eps_svd:", &
2475 qs_control%gapw_control%eps_svd, &
2476 "QS| GAPW| eps_cpc:", &
2477 qs_control%gapw_control%eps_cpc
2478 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2479 "QS| GAPW| atom-r-grid: quadrature:", &
2480 adjustr(quadrature)
2481 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2482 "QS| GAPW| atom-s-grid: max l :", &
2483 qs_control%gapw_control%lmax_sphere, &
2484 "QS| GAPW| max_l_rho0 :", &
2485 qs_control%gapw_control%lmax_rho0
2486 IF (qs_control%gapw_control%non_paw_atoms) THEN
2487 WRITE (unit=output_unit, fmt="(T2,A)") &
2488 "QS| GAPW| At least one kind is NOT PAW, i.e. it has only soft AO "
2489 END IF
2490 IF (qs_control%gapw_control%nopaw_as_gpw) THEN
2491 WRITE (unit=output_unit, fmt="(T2,A)") &
2492 "QS| GAPW| The NOT PAW atoms are treated fully GPW"
2493 END IF
2494 END IF
2495 IF (qs_control%gapw_xc) THEN
2496 SELECT CASE (qs_control%gapw_control%basis_1c)
2497 CASE (gapw_1c_orb)
2498 WRITE (unit=output_unit, fmt="(T2,A)") &
2499 "QS| GAPW_XC| One center basis from orbital basis primitives"
2500 CASE (gapw_1c_small)
2501 WRITE (unit=output_unit, fmt="(T2,A)") &
2502 "QS| GAPW_XC| One center basis extended with primitives (small:s)"
2503 CASE (gapw_1c_medium)
2504 WRITE (unit=output_unit, fmt="(T2,A)") &
2505 "QS| GAPW_XC| One center basis extended with primitives (medium:sp)"
2506 CASE (gapw_1c_large)
2507 WRITE (unit=output_unit, fmt="(T2,A)") &
2508 "QS| GAPW_XC| One center basis extended with primitives (large:spd)"
2509 CASE (gapw_1c_very_large)
2510 WRITE (unit=output_unit, fmt="(T2,A)") &
2511 "QS| GAPW_XC| One center basis extended with primitives (very large:spdf)"
2512 CASE DEFAULT
2513 cpabort("basis_1c incorrect")
2514 END SELECT
2515 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2516 "QS| GAPW_XC| eps_fit:", &
2517 qs_control%gapw_control%eps_fit, &
2518 "QS| GAPW_XC| eps_iso:", &
2519 qs_control%gapw_control%eps_iso, &
2520 "QS| GAPW_XC| eps_svd:", &
2521 qs_control%gapw_control%eps_svd
2522 WRITE (unit=output_unit, fmt="(T2,A,T55,A30)") &
2523 "QS| GAPW_XC|atom-r-grid: quadrature:", &
2524 enum_i2c(enum, qs_control%gapw_control%quadrature)
2525 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2526 "QS| GAPW_XC| atom-s-grid: max l :", &
2527 qs_control%gapw_control%lmax_sphere
2528 END IF
2529 IF (qs_control%mulliken_restraint) THEN
2530 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2531 "QS| Mulliken restraint target", qs_control%mulliken_restraint_control%target
2532 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2533 "QS| Mulliken restraint strength", qs_control%mulliken_restraint_control%strength
2534 WRITE (unit=output_unit, fmt="(T2,A,T73,I8)") &
2535 "QS| Mulliken restraint atoms: ", qs_control%mulliken_restraint_control%natoms
2536 WRITE (unit=output_unit, fmt="(5I8)") qs_control%mulliken_restraint_control%atoms
2537 END IF
2538 IF (qs_control%ddapc_restraint) THEN
2539 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2540 ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
2541 IF (SIZE(qs_control%ddapc_restraint_control) > 1) &
2542 WRITE (unit=output_unit, fmt="(T2,A,T3,I8)") &
2543 "QS| parameters for DDAPC restraint number", i
2544 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2545 "QS| ddapc restraint target", ddapc_restraint_control%target
2546 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2547 "QS| ddapc restraint strength", ddapc_restraint_control%strength
2548 WRITE (unit=output_unit, fmt="(T2,A,T73,I8)") &
2549 "QS| ddapc restraint atoms: ", ddapc_restraint_control%natoms
2550 WRITE (unit=output_unit, fmt="(5I8)") ddapc_restraint_control%atoms
2551 WRITE (unit=output_unit, fmt="(T2,A)") "Coefficients:"
2552 WRITE (unit=output_unit, fmt="(5F6.2)") ddapc_restraint_control%coeff
2553 SELECT CASE (ddapc_restraint_control%functional_form)
2554 CASE (do_ddapc_restraint)
2555 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2556 "QS| ddapc restraint functional form :", "RESTRAINT"
2557 CASE (do_ddapc_constraint)
2558 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2559 "QS| ddapc restraint functional form :", "CONSTRAINT"
2560 CASE DEFAULT
2561 cpabort("Unknown ddapc restraint")
2562 END SELECT
2563 END DO
2564 END IF
2565 IF (qs_control%s2_restraint) THEN
2566 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2567 "QS| s2 restraint target", qs_control%s2_restraint_control%target
2568 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2569 "QS| s2 restraint strength", qs_control%s2_restraint_control%strength
2570 SELECT CASE (qs_control%s2_restraint_control%functional_form)
2571 CASE (do_s2_restraint)
2572 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2573 "QS| s2 restraint functional form :", "RESTRAINT"
2574 cpabort("Not yet implemented")
2575 CASE (do_s2_constraint)
2576 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2577 "QS| s2 restraint functional form :", "CONSTRAINT"
2578 CASE DEFAULT
2579 cpabort("Unknown ddapc restraint")
2580 END SELECT
2581 END IF
2582 END IF
2583 CALL cp_print_key_finished_output(output_unit, logger, print_section_vals, &
2584 "DFT_CONTROL_PARAMETERS")
2585
2586 CALL timestop(handle)
2587
2588 END SUBROUTINE write_qs_control
2589
2590! **************************************************************************************************
2591!> \brief reads the input parameters needed for ddapc.
2592!> \param qs_control ...
2593!> \param qs_section ...
2594!> \param ddapc_restraint_section ...
2595!> \author fschiff
2596!> \note
2597!> either reads DFT%QS%DDAPC_RESTRAINT or PROPERTIES%ET_coupling
2598!> if(qs_section is present the DFT part is read, if ddapc_restraint_section
2599!> is present ET_COUPLING is read. Avoid having both!!!
2600! **************************************************************************************************
2601 SUBROUTINE read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
2602
2603 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
2604 TYPE(section_vals_type), OPTIONAL, POINTER :: qs_section, ddapc_restraint_section
2605
2606 INTEGER :: i, j, jj, k, n_rep
2607 INTEGER, DIMENSION(:), POINTER :: tmplist
2608 REAL(kind=dp), DIMENSION(:), POINTER :: rtmplist
2609 TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
2610 TYPE(section_vals_type), POINTER :: ddapc_section
2611
2612 IF (PRESENT(ddapc_restraint_section)) THEN
2613 IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
2614 IF (SIZE(qs_control%ddapc_restraint_control) >= 2) &
2615 cpabort("ET_COUPLING cannot be used in combination with a normal restraint")
2616 ELSE
2617 ddapc_section => ddapc_restraint_section
2618 ALLOCATE (qs_control%ddapc_restraint_control(1))
2619 END IF
2620 END IF
2621
2622 IF (PRESENT(qs_section)) THEN
2623 NULLIFY (ddapc_section)
2624 ddapc_section => section_vals_get_subs_vals(qs_section, &
2625 "DDAPC_RESTRAINT")
2626 END IF
2627
2628 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2629
2630 CALL ddapc_control_create(qs_control%ddapc_restraint_control(i))
2631 ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
2632
2633 CALL section_vals_val_get(ddapc_section, "STRENGTH", i_rep_section=i, &
2634 r_val=ddapc_restraint_control%strength)
2635 CALL section_vals_val_get(ddapc_section, "TARGET", i_rep_section=i, &
2636 r_val=ddapc_restraint_control%target)
2637 CALL section_vals_val_get(ddapc_section, "FUNCTIONAL_FORM", i_rep_section=i, &
2638 i_val=ddapc_restraint_control%functional_form)
2639 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2640 n_rep_val=n_rep)
2641 CALL section_vals_val_get(ddapc_section, "TYPE_OF_DENSITY", i_rep_section=i, &
2642 i_val=ddapc_restraint_control%density_type)
2643
2644 jj = 0
2645 DO k = 1, n_rep
2646 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2647 i_rep_val=k, i_vals=tmplist)
2648 DO j = 1, SIZE(tmplist)
2649 jj = jj + 1
2650 END DO
2651 END DO
2652 IF (jj < 1) cpabort("Need at least 1 atom to use ddapc constraints")
2653 ddapc_restraint_control%natoms = jj
2654 IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
2655 DEALLOCATE (ddapc_restraint_control%atoms)
2656 ALLOCATE (ddapc_restraint_control%atoms(ddapc_restraint_control%natoms))
2657 jj = 0
2658 DO k = 1, n_rep
2659 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2660 i_rep_val=k, i_vals=tmplist)
2661 DO j = 1, SIZE(tmplist)
2662 jj = jj + 1
2663 ddapc_restraint_control%atoms(jj) = tmplist(j)
2664 END DO
2665 END DO
2666
2667 IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
2668 DEALLOCATE (ddapc_restraint_control%coeff)
2669 ALLOCATE (ddapc_restraint_control%coeff(ddapc_restraint_control%natoms))
2670 ddapc_restraint_control%coeff = 1.0_dp
2671
2672 CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
2673 n_rep_val=n_rep)
2674 jj = 0
2675 DO k = 1, n_rep
2676 CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
2677 i_rep_val=k, r_vals=rtmplist)
2678 DO j = 1, SIZE(rtmplist)
2679 jj = jj + 1
2680 IF (jj > ddapc_restraint_control%natoms) &
2681 cpabort("Need the same number of coeff as there are atoms ")
2682 ddapc_restraint_control%coeff(jj) = rtmplist(j)
2683 END DO
2684 END DO
2685 IF (jj < ddapc_restraint_control%natoms .AND. jj /= 0) &
2686 cpabort("Need no or the same number of coeff as there are atoms.")
2687 END DO
2688 k = 0
2689 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2690 IF (qs_control%ddapc_restraint_control(i)%functional_form == &
2691 do_ddapc_constraint) k = k + 1
2692 END DO
2693 IF (k == 2) CALL cp_abort(__location__, &
2694 "Only a single constraint possible yet, try to use restraints instead ")
2695
2696 END SUBROUTINE read_ddapc_section
2697
2698! **************************************************************************************************
2699!> \brief ...
2700!> \param dft_control ...
2701!> \param efield_section ...
2702! **************************************************************************************************
2703 SUBROUTINE read_efield_sections(dft_control, efield_section)
2704 TYPE(dft_control_type), POINTER :: dft_control
2705 TYPE(section_vals_type), POINTER :: efield_section
2706
2707 CHARACTER(len=default_path_length) :: file_name
2708 INTEGER :: i, io, j, n, unit_nr
2709 REAL(kind=dp), DIMENSION(:), POINTER :: tmp_vals
2710 TYPE(efield_type), POINTER :: efield
2711 TYPE(section_vals_type), POINTER :: tmp_section
2712
2713 DO i = 1, SIZE(dft_control%efield_fields)
2714 NULLIFY (dft_control%efield_fields(i)%efield)
2715 ALLOCATE (dft_control%efield_fields(i)%efield)
2716 efield => dft_control%efield_fields(i)%efield
2717 NULLIFY (efield%envelop_i_vars, efield%envelop_r_vars)
2718 CALL section_vals_val_get(efield_section, "INTENSITY", i_rep_section=i, &
2719 r_val=efield%strength)
2720
2721 CALL section_vals_val_get(efield_section, "POLARISATION", i_rep_section=i, &
2722 r_vals=tmp_vals)
2723 ALLOCATE (efield%polarisation(SIZE(tmp_vals)))
2724 efield%polarisation = tmp_vals
2725 CALL section_vals_val_get(efield_section, "PHASE", i_rep_section=i, &
2726 r_val=efield%phase_offset)
2727 CALL section_vals_val_get(efield_section, "ENVELOP", i_rep_section=i, &
2728 i_val=efield%envelop_id)
2729 CALL section_vals_val_get(efield_section, "WAVELENGTH", i_rep_section=i, &
2730 r_val=efield%wavelength)
2731 CALL section_vals_val_get(efield_section, "VEC_POT_INITIAL", i_rep_section=i, &
2732 r_vals=tmp_vals)
2733 efield%vec_pot_initial = tmp_vals
2734
2735 IF (efield%envelop_id == constant_env) THEN
2736 ALLOCATE (efield%envelop_i_vars(2))
2737 tmp_section => section_vals_get_subs_vals(efield_section, "CONSTANT_ENV", i_rep_section=i)
2738 CALL section_vals_val_get(tmp_section, "START_STEP", &
2739 i_val=efield%envelop_i_vars(1))
2740 CALL section_vals_val_get(tmp_section, "END_STEP", &
2741 i_val=efield%envelop_i_vars(2))
2742 ELSE IF (efield%envelop_id == gaussian_env) THEN
2743 ALLOCATE (efield%envelop_r_vars(2))
2744 tmp_section => section_vals_get_subs_vals(efield_section, "GAUSSIAN_ENV", i_rep_section=i)
2745 CALL section_vals_val_get(tmp_section, "T0", &
2746 r_val=efield%envelop_r_vars(1))
2747 CALL section_vals_val_get(tmp_section, "SIGMA", &
2748 r_val=efield%envelop_r_vars(2))
2749 ELSE IF (efield%envelop_id == ramp_env) THEN
2750 ALLOCATE (efield%envelop_i_vars(4))
2751 tmp_section => section_vals_get_subs_vals(efield_section, "RAMP_ENV", i_rep_section=i)
2752 CALL section_vals_val_get(tmp_section, "START_STEP_IN", &
2753 i_val=efield%envelop_i_vars(1))
2754 CALL section_vals_val_get(tmp_section, "END_STEP_IN", &
2755 i_val=efield%envelop_i_vars(2))
2756 CALL section_vals_val_get(tmp_section, "START_STEP_OUT", &
2757 i_val=efield%envelop_i_vars(3))
2758 CALL section_vals_val_get(tmp_section, "END_STEP_OUT", &
2759 i_val=efield%envelop_i_vars(4))
2760 ELSE IF (efield%envelop_id == custom_env) THEN
2761 tmp_section => section_vals_get_subs_vals(efield_section, "CUSTOM_ENV", i_rep_section=i)
2762 CALL section_vals_val_get(tmp_section, "EFIELD_FILE_NAME", c_val=file_name)
2763 CALL open_file(file_name=trim(file_name), file_action="READ", file_status="OLD", unit_number=unit_nr)
2764 !Determine the number of lines in file
2765 n = 0
2766 DO WHILE (.true.)
2767 READ (unit_nr, *, iostat=io)
2768 IF (io /= 0) EXIT
2769 n = n + 1
2770 END DO
2771 rewind(unit_nr)
2772 ALLOCATE (efield%envelop_r_vars(n + 1))
2773 !Store the timestep of the list in the first entry of the r_vars
2774 CALL section_vals_val_get(tmp_section, "TIMESTEP", r_val=efield%envelop_r_vars(1))
2775 !Read the file
2776 DO j = 2, n + 1
2777 READ (unit_nr, *) efield%envelop_r_vars(j)
2778 efield%envelop_r_vars(j) = cp_unit_to_cp2k(efield%envelop_r_vars(j), "volt/m")
2779 END DO
2780 CALL close_file(unit_nr)
2781 END IF
2782 END DO
2783 END SUBROUTINE read_efield_sections
2784
2785! **************************************************************************************************
2786!> \brief reads the input parameters needed real time propagation
2787!> \param dft_control ...
2788!> \param rtp_section ...
2789!> \author fschiff
2790! **************************************************************************************************
2791 SUBROUTINE read_rtp_section(dft_control, rtp_section)
2792
2793 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
2794 TYPE(section_vals_type), POINTER :: rtp_section
2795
2796 INTEGER :: i, j, n_elems
2797 INTEGER, DIMENSION(:), POINTER :: tmp
2798 LOGICAL :: is_present, local_moment_possible
2799 TYPE(section_vals_type), POINTER :: proj_mo_section, subsection
2800
2801 ALLOCATE (dft_control%rtp_control)
2802 CALL section_vals_val_get(rtp_section, "MAX_ITER", &
2803 i_val=dft_control%rtp_control%max_iter)
2804 CALL section_vals_val_get(rtp_section, "MAT_EXP", &
2805 i_val=dft_control%rtp_control%mat_exp)
2806 CALL section_vals_val_get(rtp_section, "ASPC_ORDER", &
2807 i_val=dft_control%rtp_control%aspc_order)
2808 CALL section_vals_val_get(rtp_section, "EXP_ACCURACY", &
2809 r_val=dft_control%rtp_control%eps_exp)
2810 CALL section_vals_val_get(rtp_section, "RTBSE%_SECTION_PARAMETERS_", &
2811 i_val=dft_control%rtp_control%rtp_method)
2812 CALL section_vals_val_get(rtp_section, "RTBSE%RTBSE_HAMILTONIAN", &
2813 i_val=dft_control%rtp_control%rtbse_ham)
2814 CALL section_vals_val_get(rtp_section, "PROPAGATOR", &
2815 i_val=dft_control%rtp_control%propagator)
2816 CALL section_vals_val_get(rtp_section, "EPS_ITER", &
2817 r_val=dft_control%rtp_control%eps_ener)
2818 CALL section_vals_val_get(rtp_section, "INITIAL_WFN", &
2819 i_val=dft_control%rtp_control%initial_wfn)
2820 CALL section_vals_val_get(rtp_section, "HFX_BALANCE_IN_CORE", &
2821 l_val=dft_control%rtp_control%hfx_redistribute)
2822 CALL section_vals_val_get(rtp_section, "APPLY_WFN_MIX_INIT_RESTART", &
2823 l_val=dft_control%rtp_control%apply_wfn_mix_init_restart)
2824 CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE", &
2825 l_val=dft_control%rtp_control%apply_delta_pulse)
2826 CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE_MAG", &
2827 l_val=dft_control%rtp_control%apply_delta_pulse_mag)
2828 CALL section_vals_val_get(rtp_section, "VELOCITY_GAUGE", &
2829 l_val=dft_control%rtp_control%velocity_gauge)
2830 CALL section_vals_val_get(rtp_section, "VG_COM_NL", &
2831 l_val=dft_control%rtp_control%nl_gauge_transform)
2832 CALL section_vals_val_get(rtp_section, "PERIODIC", &
2833 l_val=dft_control%rtp_control%periodic)
2834 CALL section_vals_val_get(rtp_section, "DENSITY_PROPAGATION", &
2835 l_val=dft_control%rtp_control%linear_scaling)
2836 CALL section_vals_val_get(rtp_section, "MCWEENY_MAX_ITER", &
2837 i_val=dft_control%rtp_control%mcweeny_max_iter)
2838 CALL section_vals_val_get(rtp_section, "ACCURACY_REFINEMENT", &
2839 i_val=dft_control%rtp_control%acc_ref)
2840 CALL section_vals_val_get(rtp_section, "MCWEENY_EPS", &
2841 r_val=dft_control%rtp_control%mcweeny_eps)
2842 CALL section_vals_val_get(rtp_section, "DELTA_PULSE_SCALE", &
2843 r_val=dft_control%rtp_control%delta_pulse_scale)
2844 CALL section_vals_val_get(rtp_section, "DELTA_PULSE_DIRECTION", &
2845 i_vals=tmp)
2846 dft_control%rtp_control%delta_pulse_direction = tmp
2847 CALL section_vals_val_get(rtp_section, "SC_CHECK_START", &
2848 i_val=dft_control%rtp_control%sc_check_start)
2849 proj_mo_section => section_vals_get_subs_vals(rtp_section, "PRINT%PROJECTION_MO")
2850 CALL section_vals_get(proj_mo_section, explicit=is_present)
2851 IF (is_present) THEN
2852 IF (dft_control%rtp_control%linear_scaling) &
2853 CALL cp_abort(__location__, &
2854 "You have defined a time dependent projection of mos, but "// &
2855 "only the density matrix is propagated (DENSITY_PROPAGATION "// &
2856 ".TRUE.). Please either use MO-based real time DFT or do not "// &
2857 "define any PRINT%PROJECTION_MO section")
2858 dft_control%rtp_control%is_proj_mo = .true.
2859 ELSE
2860 dft_control%rtp_control%is_proj_mo = .false.
2861 END IF
2862 ! Moment trace
2863 local_moment_possible = (dft_control%rtp_control%rtp_method == rtp_method_bse) .OR. &
2864 ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
2865 ! TODO : Implement for other moment operators
2866 subsection => section_vals_get_subs_vals(rtp_section, "PRINT%MOMENTS")
2867 CALL section_vals_get(subsection, explicit=is_present)
2868 ! Trigger the flag
2869 dft_control%rtp_control%save_local_moments = &
2870 is_present .OR. dft_control%rtp_control%save_local_moments
2871 IF (is_present .AND. (.NOT. local_moment_possible)) THEN
2872 CALL cp_abort(__location__, "Moments trace printing only "// &
2873 "implemented in non-periodic systems in linear scaling. "// &
2874 "Please use DFT%PRINT%MOMENTS for other printing.")
2875 END IF
2876 CALL section_vals_val_get(rtp_section, "PRINT%MOMENTS%REFERENCE", &
2877 i_val=dft_control%rtp_control%moment_trace_ref_type)
2878 CALL section_vals_val_get(rtp_section, "PRINT%MOMENTS%REFERENCE_POINT", &
2879 r_vals=dft_control%rtp_control%moment_trace_user_ref_point)
2880 ! Moment Fourier transform
2881 subsection => section_vals_get_subs_vals(rtp_section, "PRINT%MOMENTS_FT")
2882 CALL section_vals_get(subsection, explicit=is_present)
2883 ! Trigger the flag
2884 dft_control%rtp_control%save_local_moments = &
2885 is_present .OR. dft_control%rtp_control%save_local_moments
2886 IF (is_present .AND. (.NOT. local_moment_possible)) THEN
2887 ! Not implemented
2888 CALL cp_abort(__location__, "Moments Fourier transform printing "// &
2889 "implemented only for non-periodic systems in linear scaling.")
2890 END IF
2891 ! General FT settings
2892 CALL section_vals_val_get(rtp_section, "FT%DAMPING", &
2893 r_val=dft_control%rtp_control%ft_damping)
2894 CALL section_vals_val_get(rtp_section, "FT%START_TIME", &
2895 r_val=dft_control%rtp_control%ft_t0)
2896 ! Padé settings
2897 subsection => section_vals_get_subs_vals(rtp_section, "FT%PADE")
2898 CALL section_vals_val_get(subsection, "_SECTION_PARAMETERS_", &
2899 l_val=dft_control%rtp_control%pade_requested)
2900 CALL section_vals_val_get(subsection, "E_MIN", &
2901 r_val=dft_control%rtp_control%pade_e_min)
2902 CALL section_vals_val_get(subsection, "E_STEP", &
2903 r_val=dft_control%rtp_control%pade_e_step)
2904 CALL section_vals_val_get(subsection, "E_MAX", &
2905 r_val=dft_control%rtp_control%pade_e_max)
2906 CALL section_vals_val_get(subsection, "FIT_E_MIN", &
2907 r_val=dft_control%rtp_control%pade_fit_e_min)
2908 CALL section_vals_val_get(subsection, "FIT_E_MAX", &
2909 r_val=dft_control%rtp_control%pade_fit_e_max)
2910 ! If default settings used for fit_e_min/max, rewrite with appropriate values
2911 IF (dft_control%rtp_control%pade_fit_e_min < 0) THEN
2912 dft_control%rtp_control%pade_fit_e_min = dft_control%rtp_control%pade_e_min
2913 END IF
2914 IF (dft_control%rtp_control%pade_fit_e_max < 0) THEN
2915 dft_control%rtp_control%pade_fit_e_max = dft_control%rtp_control%pade_e_max
2916 END IF
2917 ! Polarizability settings
2918 subsection => section_vals_get_subs_vals(rtp_section, "PRINT%POLARIZABILITY")
2919 CALL section_vals_get(subsection, explicit=is_present)
2920 ! Trigger the flag
2921 dft_control%rtp_control%save_local_moments = &
2922 is_present .OR. dft_control%rtp_control%save_local_moments
2923 IF (is_present .AND. (.NOT. local_moment_possible)) THEN
2924 ! Not implemented
2925 CALL cp_abort(__location__, "Polarizability printing "// &
2926 "implemented only for non-periodic systems.")
2927 END IF
2928 CALL section_vals_val_get(subsection, "ELEMENT", explicit=is_present, n_rep_val=n_elems)
2929 NULLIFY (dft_control%rtp_control%print_pol_elements)
2930 IF (is_present) THEN
2931 ! Explicit list of elements
2932 ! Allocate the array
2933 ALLOCATE (dft_control%rtp_control%print_pol_elements(n_elems, 2))
2934 DO i = 1, n_elems
2935 CALL section_vals_val_get(subsection, "ELEMENT", i_vals=tmp, i_rep_val=i)
2936 dft_control%rtp_control%print_pol_elements(i, :) = tmp(:)
2937 END DO
2938 ! Do basic sanity checks for pol_element
2939 DO i = 1, n_elems
2940 DO j = 1, 2
2941 IF (dft_control%rtp_control%print_pol_elements(i, j) > 3 .OR. &
2942 dft_control%rtp_control%print_pol_elements(i, j) < 1) &
2943 cpabort("Polarisation tensor element not 1,2 or 3 in at least one index")
2944 END DO
2945 END DO
2946 END IF
2947
2948 ! Finally, allow printing of FT observables also in the case when they are not explicitly
2949 ! required, but they are available, i.e. non-periodic linear scaling calculation
2950 dft_control%rtp_control%save_local_moments = &
2951 dft_control%rtp_control%save_local_moments .OR. &
2952 ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
2953
2954 END SUBROUTINE read_rtp_section
2955! **************************************************************************************************
2956!> \brief Tries to guess the elements of polarization to print
2957!> \param dftc DFT parameters
2958!> \param elems 2D array, where the guessed element indeces are stored
2959!> \date 11.2025
2960!> \author Stepan Marek
2961! **************************************************************************************************
2962 SUBROUTINE guess_pol_elements(dftc, elems)
2963 TYPE(dft_control_type) :: dftc
2964 INTEGER, DIMENSION(:, :), POINTER :: elems
2965
2966 INTEGER :: i, i_nonzero, n_nonzero
2967 LOGICAL :: pol_vector_known
2968 REAL(kind=dp), DIMENSION(3) :: pol_vector
2969
2970 pol_vector_known = .false.
2971
2972 ! TODO : More relevant elements for magnetic pulse?
2973 IF (dftc%rtp_control%apply_delta_pulse .OR. dftc%rtp_control%apply_delta_pulse_mag) THEN
2974 pol_vector(:) = real(dftc%rtp_control%delta_pulse_direction(:), kind=dp)
2975 ELSE
2976 ! Maybe RT field is applied?
2977 pol_vector(:) = dftc%efield_fields(1)%efield%polarisation(:)
2978 END IF
2979 IF (dot_product(pol_vector, pol_vector) > 0.0_dp) pol_vector_known = .true.
2980
2981 IF (.NOT. pol_vector_known) THEN
2982 cpabort("Cannot guess polarization elements - please specify!")
2983 ELSE
2984 ! Check whether just one element is non-zero
2985 n_nonzero = 0
2986 DO i = 1, 3
2987 IF (pol_vector(i) /= 0.0_dp) THEN
2988 n_nonzero = n_nonzero + 1
2989 i_nonzero = i
2990 END IF
2991 END DO
2992 IF (n_nonzero > 1) THEN
2993 CALL cp_abort(__location__, &
2994 "More than one non-zero field elements - "// &
2995 "cannot guess polarizability elements - please specify!")
2996 ELSE IF (n_nonzero == 0) THEN
2997 CALL cp_abort(__location__, &
2998 "No non-zero field elements - "// &
2999 "cannot guess polarizability elements - please specify!")
3000 ELSE
3001 ! Clear guess can be made
3002 NULLIFY (elems)
3003 ALLOCATE (elems(3, 2))
3004 DO i = 1, 3
3005 elems(i, 1) = i
3006 elems(i, 2) = i_nonzero
3007 END DO
3008 END IF
3009 END IF
3010 END SUBROUTINE guess_pol_elements
3011
3012! **************************************************************************************************
3013!> \brief Parses the BLOCK_LIST keywords from the ADMM section
3014!> \param admm_control ...
3015!> \param dft_section ...
3016! **************************************************************************************************
3017 SUBROUTINE read_admm_block_list(admm_control, dft_section)
3018 TYPE(admm_control_type), POINTER :: admm_control
3019 TYPE(section_vals_type), POINTER :: dft_section
3020
3021 INTEGER :: irep, list_size, n_rep
3022 INTEGER, DIMENSION(:), POINTER :: tmplist
3023
3024 NULLIFY (tmplist)
3025
3026 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
3027 n_rep_val=n_rep)
3028
3029 ALLOCATE (admm_control%blocks(n_rep))
3030
3031 DO irep = 1, n_rep
3032 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
3033 i_rep_val=irep, i_vals=tmplist)
3034 list_size = SIZE(tmplist)
3035 ALLOCATE (admm_control%blocks(irep)%list(list_size))
3036 admm_control%blocks(irep)%list(:) = tmplist(:)
3037 END DO
3038
3039 END SUBROUTINE read_admm_block_list
3040
3041! **************************************************************************************************
3042!> \brief ...
3043!> \param dft_control ...
3044!> \param hairy_probes_section ...
3045!> \param
3046!> \param
3047! **************************************************************************************************
3048 SUBROUTINE read_hairy_probes_sections(dft_control, hairy_probes_section)
3049 TYPE(dft_control_type), POINTER :: dft_control
3050 TYPE(section_vals_type), POINTER :: hairy_probes_section
3051
3052 INTEGER :: i, j, jj, kk, n_rep
3053 INTEGER, DIMENSION(:), POINTER :: tmplist
3054
3055 DO i = 1, SIZE(dft_control%probe)
3056 NULLIFY (dft_control%probe(i)%atom_ids)
3057
3058 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, n_rep_val=n_rep)
3059 jj = 0
3060 DO kk = 1, n_rep
3061 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, i_rep_val=kk, i_vals=tmplist)
3062 jj = jj + SIZE(tmplist)
3063 END DO
3064
3065 dft_control%probe(i)%natoms = jj
3066 IF (dft_control%probe(i)%natoms < 1) &
3067 cpabort("Need at least 1 atom to use hair probes formalism")
3068 ALLOCATE (dft_control%probe(i)%atom_ids(dft_control%probe(i)%natoms))
3069
3070 jj = 0
3071 DO kk = 1, n_rep
3072 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, i_rep_val=kk, i_vals=tmplist)
3073 DO j = 1, SIZE(tmplist)
3074 jj = jj + 1
3075 dft_control%probe(i)%atom_ids(jj) = tmplist(j)
3076 END DO
3077 END DO
3078
3079 CALL section_vals_val_get(hairy_probes_section, "MU", i_rep_section=i, r_val=dft_control%probe(i)%mu)
3080
3081 CALL section_vals_val_get(hairy_probes_section, "T", i_rep_section=i, r_val=dft_control%probe(i)%T)
3082
3083 CALL section_vals_val_get(hairy_probes_section, "ALPHA", i_rep_section=i, r_val=dft_control%probe(i)%alpha)
3084
3085 CALL section_vals_val_get(hairy_probes_section, "eps_hp", i_rep_section=i, r_val=dft_control%probe(i)%eps_hp)
3086 END DO
3087
3088 END SUBROUTINE read_hairy_probes_sections
3089! **************************************************************************************************
3090
3091END 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::yin2017
integer, save, public yin2017
Definition bibliography.F:36
bibliography::stewart2007
integer, save, public stewart2007
Definition bibliography.F:36
bibliography::caldeweyher2020
integer, save, public caldeweyher2020
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::caldeweyher2017
integer, save, public caldeweyher2017
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::asgeirsson2017
integer, save, public asgeirsson2017
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::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::bannwarth2019
integer, save, public bannwarth2019
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
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:842
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition cp_control_types.F:1239
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition cp_control_types.F:1268
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition cp_control_types.F:775
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition cp_control_types.F:1215
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:2357
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:729
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:1666
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section)
...
Definition cp_control_utils.F:110
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section)
...
Definition cp_control_utils.F:844
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:2174
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:1895
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:2602
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:754
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:311
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:122
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:1063
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:228
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_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:1178
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:1149
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:110
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:1394
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition input_constants.F:577
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:572
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:252
input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition input_constants.F:860
input_constants::do_se_lr_ewald_gks
integer, parameter, public do_se_lr_ewald_gks
Definition input_constants.F:283
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:875
input_constants::do_s2_restraint
integer, parameter, public do_s2_restraint
Definition input_constants.F:766
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:860
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:252
input_constants::do_s2_constraint
integer, parameter, public do_s2_constraint
Definition input_constants.F:766
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:499
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:252
input_constants::gapw_1c_large
integer, parameter, public gapw_1c_large
Definition input_constants.F:231
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:252
input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition input_constants.F:860
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:252
input_constants::do_ddapc_constraint
integer, parameter, public do_ddapc_constraint
Definition input_constants.F:726
input_constants::do_se_lr_none
integer, parameter, public do_se_lr_none
Definition input_constants.F:283
input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition input_constants.F:860
input_constants::do_se_lr_ewald
integer, parameter, public do_se_lr_ewald
Definition input_constants.F:283
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:869
input_constants::ramp_env
integer, parameter, public ramp_env
Definition input_constants.F:944
input_constants::do_se_is_kdso_d
integer, parameter, public do_se_is_kdso_d
Definition input_constants.F:279
input_constants::gapw_1c_medium
integer, parameter, public gapw_1c_medium
Definition input_constants.F:231
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:875
input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:890
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:633
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:577
input_constants::constant_env
integer, parameter, public constant_env
Definition input_constants.F:944
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:572
input_constants::sccs_derivative_cd5
integer, parameter, public sccs_derivative_cd5
Definition input_constants.F:1198
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:875
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:890
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:869
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:869
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:252
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:875
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:875
input_constants::gapw_1c_small
integer, parameter, public gapw_1c_small
Definition input_constants.F:231
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:875
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:860
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:252
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:875
input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:890
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:875
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:252
input_constants::gapw_1c_orb
integer, parameter, public gapw_1c_orb
Definition input_constants.F:231
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:875
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:633
input_constants::do_pwgrid_ns_fullspace
integer, parameter, public do_pwgrid_ns_fullspace
Definition input_constants.F:237
input_constants::gapw_1c_very_large
integer, parameter, public gapw_1c_very_large
Definition input_constants.F:231
input_constants::rtp_method_bse
integer, parameter, public rtp_method_bse
Definition input_constants.F:949
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:252
input_constants::admms_type
integer, parameter, public admms_type
Definition input_constants.F:890
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:869
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:860
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1194
input_constants::gaussian_env
integer, parameter, public gaussian_env
Definition input_constants.F:944
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1198
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:252
input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:633
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:252
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:252
input_constants::tddfpt_dipole_length
integer, parameter, public tddfpt_dipole_length
Definition input_constants.F:706
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1198
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:585
input_constants::do_pwgrid_spherical
integer, parameter, public do_pwgrid_spherical
Definition input_constants.F:237
input_constants::do_se_lr_ewald_r3
integer, parameter, public do_se_lr_ewald_r3
Definition input_constants.F:283
input_constants::do_se_is_kdso
integer, parameter, public do_se_is_kdso
Definition input_constants.F:279
input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition input_constants.F:860
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:252
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:572
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:572
input_constants::do_se_is_slater
integer, parameter, public do_se_is_slater
Definition input_constants.F:279
input_constants::custom_env
integer, parameter, public custom_env
Definition input_constants.F:944
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:252
input_constants::do_ddapc_restraint
integer, parameter, public do_ddapc_restraint
Definition input_constants.F:726
input_constants::do_pwgrid_ns_halfspace
integer, parameter, public do_pwgrid_ns_halfspace
Definition input_constants.F:237
input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition input_constants.F:1198
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:252
input_constants::admmq_type
integer, parameter, public admmq_type
Definition input_constants.F:890
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1194
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:572
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:887
input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:890
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:252
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:887
input_constants::real_time_propagation
integer, parameter, public real_time_propagation
Definition input_constants.F:122
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:154
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:252
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:875
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:154
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:168
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:122
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:481
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:1223
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:980
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:731
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:478
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:704
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:1047
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, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace)
Cleans the potential parameter type.
Definition pair_potential_types.F:1113
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:718
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:42
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:111
xc::xc_uses_kinetic_energy_density
logical function, public xc_uses_kinetic_energy_density(xc_fun_section, lsd)
...
Definition xc.F:91
cp_control_types::admm_control_type
Definition cp_control_types.F:358
cp_control_types::ddapc_restraint_type
Definition cp_control_types.F:329
cp_control_types::dft_control_type
Definition cp_control_types.F:628
cp_control_types::efield_type
Definition cp_control_types.F:287
cp_control_types::qs_control_type
Definition cp_control_types.F:396
cp_control_types::rixs_control_type
Definition cp_control_types.F:612
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:507
cp_control_types::xtb_control_type
Definition cp_control_types.F:175
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