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