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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%lrho1_eq_lrho0 = .false.
946 qs_control%gapw_control%alpha0_hard_from_input = .false.
947 IF (qs_control%gapw_control%alpha0_hard /= 0.0_dp) qs_control%gapw_control%alpha0_hard_from_input = .true.
948 CALL section_vals_val_get(qs_section, "FORCE_PAW", l_val=qs_control%gapw_control%force_paw)
949 CALL section_vals_val_get(qs_section, "MAX_RAD_LOCAL", r_val=qs_control%gapw_control%max_rad_local)
950
951 CALL section_vals_val_get(qs_section, "MIN_PAIR_LIST_RADIUS", r_val=qs_control%pairlist_radius)
952
953 CALL section_vals_val_get(qs_section, "LS_SCF", l_val=qs_control%do_ls_scf)
954 CALL section_vals_val_get(qs_section, "ALMO_SCF", l_val=qs_control%do_almo_scf)
955 CALL section_vals_val_get(qs_section, "KG_METHOD", l_val=qs_control%do_kg)
956
957 ! Logicals
958 CALL section_vals_val_get(qs_section, "REF_EMBED_SUBSYS", l_val=qs_control%ref_embed_subsys)
959 CALL section_vals_val_get(qs_section, "CLUSTER_EMBED_SUBSYS", l_val=qs_control%cluster_embed_subsys)
960 CALL section_vals_val_get(qs_section, "HIGH_LEVEL_EMBED_SUBSYS", l_val=qs_control%high_level_embed_subsys)
961 CALL section_vals_val_get(qs_section, "DFET_EMBEDDED", l_val=qs_control%dfet_embedded)
962 CALL section_vals_val_get(qs_section, "DMFET_EMBEDDED", l_val=qs_control%dmfet_embedded)
963
964 ! Integers gapw
965 CALL section_vals_val_get(qs_section, "LMAXN1", i_val=qs_control%gapw_control%lmax_sphere)
966 CALL section_vals_val_get(qs_section, "LMAXN0", i_val=qs_control%gapw_control%lmax_rho0)
967 CALL section_vals_val_get(qs_section, "LADDN0", i_val=qs_control%gapw_control%ladd_rho0)
968 CALL section_vals_val_get(qs_section, "QUADRATURE", i_val=qs_control%gapw_control%quadrature)
969 ! GAPW 1c basis
970 CALL section_vals_val_get(qs_section, "GAPW_1C_BASIS", i_val=qs_control%gapw_control%basis_1c)
971 IF (qs_control%gapw_control%basis_1c /= gapw_1c_orb) THEN
972 qs_control%gapw_control%eps_svd = max(qs_control%gapw_control%eps_svd, 1.e-12_dp)
973 END IF
974
975 ! Integers grids
976 CALL section_vals_val_get(qs_section, "PW_GRID", i_val=itmp)
977 SELECT CASE (itmp)
978 CASE (do_pwgrid_spherical)
979 qs_control%pw_grid_opt%spherical = .true.
980 qs_control%pw_grid_opt%fullspace = .false.
981 CASE (do_pwgrid_ns_fullspace)
982 qs_control%pw_grid_opt%spherical = .false.
983 qs_control%pw_grid_opt%fullspace = .true.
984 CASE (do_pwgrid_ns_halfspace)
985 qs_control%pw_grid_opt%spherical = .false.
986 qs_control%pw_grid_opt%fullspace = .false.
987 END SELECT
988
989 ! Method for PPL calculation
990 CALL section_vals_val_get(qs_section, "CORE_PPL", i_val=itmp)
991 qs_control%do_ppl_method = itmp
992
993 CALL section_vals_val_get(qs_section, "PW_GRID_LAYOUT", i_vals=tmplist)
994 qs_control%pw_grid_opt%distribution_layout = tmplist
995 CALL section_vals_val_get(qs_section, "PW_GRID_BLOCKED", i_val=qs_control%pw_grid_opt%blocked)
996
997 !Integers extrapolation
998 CALL section_vals_val_get(qs_section, "EXTRAPOLATION", i_val=qs_control%wf_interpolation_method_nr)
999 CALL section_vals_val_get(qs_section, "EXTRAPOLATION_ORDER", i_val=qs_control%wf_extrapolation_order)
1000
1001 !Method
1002 CALL section_vals_val_get(qs_section, "METHOD", i_val=qs_control%method_id)
1003 qs_control%gapw = .false.
1004 qs_control%gapw_xc = .false.
1005 qs_control%gpw = .false.
1006 qs_control%pao = .false.
1007 qs_control%dftb = .false.
1008 qs_control%xtb = .false.
1009 qs_control%semi_empirical = .false.
1010 qs_control%ofgpw = .false.
1011 qs_control%lrigpw = .false.
1012 qs_control%rigpw = .false.
1013 SELECT CASE (qs_control%method_id)
1014 CASE (do_method_gapw)
1015 CALL cite_reference(lippert1999)
1016 CALL cite_reference(krack2000)
1017 qs_control%gapw = .true.
1018 CASE (do_method_gapw_xc)
1019 qs_control%gapw_xc = .true.
1020 CASE (do_method_gpw)
1021 CALL cite_reference(lippert1997)
1022 CALL cite_reference(vandevondele2005a)
1023 qs_control%gpw = .true.
1024 CASE (do_method_ofgpw)
1025 qs_control%ofgpw = .true.
1026 CASE (do_method_lrigpw)
1027 qs_control%lrigpw = .true.
1028 CASE (do_method_rigpw)
1029 qs_control%rigpw = .true.
1030 CASE (do_method_dftb)
1031 qs_control%dftb = .true.
1032 CALL cite_reference(porezag1995)
1033 CALL cite_reference(seifert1996)
1034 CASE (do_method_xtb)
1035 qs_control%xtb = .true.
1036 CALL cite_reference(grimme2017)
1037 CALL cite_reference(pracht2019)
1038 CASE (do_method_mndo)
1039 CALL cite_reference(dewar1977)
1040 qs_control%semi_empirical = .true.
1041 CASE (do_method_am1)
1042 CALL cite_reference(dewar1985)
1043 qs_control%semi_empirical = .true.
1044 CASE (do_method_pm3)
1045 CALL cite_reference(stewart1989)
1046 qs_control%semi_empirical = .true.
1047 CASE (do_method_pnnl)
1048 CALL cite_reference(schenter2008)
1049 qs_control%semi_empirical = .true.
1050 CASE (do_method_pm6)
1051 CALL cite_reference(stewart2007)
1052 qs_control%semi_empirical = .true.
1053 CASE (do_method_pm6fm)
1054 CALL cite_reference(vanvoorhis2015)
1055 qs_control%semi_empirical = .true.
1056 CASE (do_method_pdg)
1057 CALL cite_reference(repasky2002)
1058 qs_control%semi_empirical = .true.
1059 CASE (do_method_rm1)
1060 CALL cite_reference(rocha2006)
1061 qs_control%semi_empirical = .true.
1062 CASE (do_method_mndod)
1063 CALL cite_reference(dewar1977)
1064 CALL cite_reference(thiel1992)
1065 qs_control%semi_empirical = .true.
1066 END SELECT
1067
1068 CALL section_vals_get(mull_section, explicit=qs_control%mulliken_restraint)
1069
1070 IF (qs_control%mulliken_restraint) THEN
1071 CALL section_vals_val_get(mull_section, "STRENGTH", r_val=qs_control%mulliken_restraint_control%strength)
1072 CALL section_vals_val_get(mull_section, "TARGET", r_val=qs_control%mulliken_restraint_control%target)
1073 CALL section_vals_val_get(mull_section, "ATOMS", n_rep_val=n_rep)
1074 jj = 0
1075 DO k = 1, n_rep
1076 CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
1077 jj = jj + SIZE(tmplist)
1078 END DO
1079 qs_control%mulliken_restraint_control%natoms = jj
1080 IF (qs_control%mulliken_restraint_control%natoms < 1) &
1081 cpabort("Need at least 1 atom to use mulliken constraints")
1082 ALLOCATE (qs_control%mulliken_restraint_control%atoms(qs_control%mulliken_restraint_control%natoms))
1083 jj = 0
1084 DO k = 1, n_rep
1085 CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
1086 DO j = 1, SIZE(tmplist)
1087 jj = jj + 1
1088 qs_control%mulliken_restraint_control%atoms(jj) = tmplist(j)
1089 END DO
1090 END DO
1091 END IF
1092 CALL section_vals_get(ddapc_restraint_section, n_repetition=nrep, explicit=qs_control%ddapc_restraint)
1093 IF (qs_control%ddapc_restraint) THEN
1094 ALLOCATE (qs_control%ddapc_restraint_control(nrep))
1095 CALL read_ddapc_section(qs_control, qs_section=qs_section)
1096 qs_control%ddapc_restraint_is_spin = .false.
1097 qs_control%ddapc_explicit_potential = .false.
1098 END IF
1099
1100 CALL section_vals_get(s2_restraint_section, explicit=qs_control%s2_restraint)
1101 IF (qs_control%s2_restraint) THEN
1102 CALL section_vals_val_get(s2_restraint_section, "STRENGTH", &
1103 r_val=qs_control%s2_restraint_control%strength)
1104 CALL section_vals_val_get(s2_restraint_section, "TARGET", &
1105 r_val=qs_control%s2_restraint_control%target)
1106 CALL section_vals_val_get(s2_restraint_section, "FUNCTIONAL_FORM", &
1107 i_val=qs_control%s2_restraint_control%functional_form)
1108 END IF
1109
1110 CALL section_vals_get(cdft_control_section, explicit=qs_control%cdft)
1111 IF (qs_control%cdft) THEN
1112 CALL read_cdft_control_section(qs_control, cdft_control_section)
1113 END IF
1114
1115 ! Semi-empirical code
1116 IF (qs_control%semi_empirical) THEN
1117 CALL section_vals_val_get(se_section, "ORTHOGONAL_BASIS", &
1118 l_val=qs_control%se_control%orthogonal_basis)
1119 CALL section_vals_val_get(se_section, "DELTA", &
1120 r_val=qs_control%se_control%delta)
1121 CALL section_vals_val_get(se_section, "ANALYTICAL_GRADIENTS", &
1122 l_val=qs_control%se_control%analytical_gradients)
1123 CALL section_vals_val_get(se_section, "FORCE_KDSO-D_EXCHANGE", &
1124 l_val=qs_control%se_control%force_kdsod_EX)
1125 ! Integral Screening
1126 CALL section_vals_val_get(se_section, "INTEGRAL_SCREENING", &
1127 i_val=qs_control%se_control%integral_screening)
1128 IF (qs_control%method_id == do_method_pnnl) THEN
1129 IF (qs_control%se_control%integral_screening /= do_se_is_slater) &
1130 CALL cp_warn(__location__, &
1131 "PNNL semi-empirical parameterization supports only the Slater type "// &
1132 "integral scheme. Revert to Slater and continue the calculation.")
1133 qs_control%se_control%integral_screening = do_se_is_slater
1134 END IF
1135 ! Global Arrays variable
1136 CALL section_vals_val_get(se_section, "GA%NCELLS", &
1137 i_val=qs_control%se_control%ga_ncells)
1138 ! Long-Range correction
1139 CALL section_vals_val_get(se_section, "LR_CORRECTION%CUTOFF", &
1140 r_val=qs_control%se_control%cutoff_lrc)
1141 qs_control%se_control%taper_lrc = qs_control%se_control%cutoff_lrc
1142 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1143 explicit=explicit)
1144 IF (explicit) THEN
1145 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1146 r_val=qs_control%se_control%taper_lrc)
1147 END IF
1148 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_RANGE", &
1149 r_val=qs_control%se_control%range_lrc)
1150 ! Coulomb
1151 CALL section_vals_val_get(se_section, "COULOMB%CUTOFF", &
1152 r_val=qs_control%se_control%cutoff_cou)
1153 qs_control%se_control%taper_cou = qs_control%se_control%cutoff_cou
1154 CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1155 explicit=explicit)
1156 IF (explicit) THEN
1157 CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1158 r_val=qs_control%se_control%taper_cou)
1159 END IF
1160 CALL section_vals_val_get(se_section, "COULOMB%RC_RANGE", &
1161 r_val=qs_control%se_control%range_cou)
1162 ! Exchange
1163 CALL section_vals_val_get(se_section, "EXCHANGE%CUTOFF", &
1164 r_val=qs_control%se_control%cutoff_exc)
1165 qs_control%se_control%taper_exc = qs_control%se_control%cutoff_exc
1166 CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1167 explicit=explicit)
1168 IF (explicit) THEN
1169 CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1170 r_val=qs_control%se_control%taper_exc)
1171 END IF
1172 CALL section_vals_val_get(se_section, "EXCHANGE%RC_RANGE", &
1173 r_val=qs_control%se_control%range_exc)
1174 ! Screening (only if the integral scheme is of dumped type)
1175 IF (qs_control%se_control%integral_screening == do_se_is_kdso_d) THEN
1176 CALL section_vals_val_get(se_section, "SCREENING%RC_TAPER", &
1177 r_val=qs_control%se_control%taper_scr)
1178 CALL section_vals_val_get(se_section, "SCREENING%RC_RANGE", &
1179 r_val=qs_control%se_control%range_scr)
1180 END IF
1181 ! Periodic Type Calculation
1182 CALL section_vals_val_get(se_section, "PERIODIC", &
1183 i_val=qs_control%se_control%periodic_type)
1184 SELECT CASE (qs_control%se_control%periodic_type)
1185 CASE (do_se_lr_none)
1186 qs_control%se_control%do_ewald = .false.
1187 qs_control%se_control%do_ewald_r3 = .false.
1188 qs_control%se_control%do_ewald_gks = .false.
1189 CASE (do_se_lr_ewald)
1190 qs_control%se_control%do_ewald = .true.
1191 qs_control%se_control%do_ewald_r3 = .false.
1192 qs_control%se_control%do_ewald_gks = .false.
1193 CASE (do_se_lr_ewald_gks)
1194 qs_control%se_control%do_ewald = .false.
1195 qs_control%se_control%do_ewald_r3 = .false.
1196 qs_control%se_control%do_ewald_gks = .true.
1197 IF (qs_control%method_id /= do_method_pnnl) &
1198 CALL cp_abort(__location__, &
1199 "A periodic semi-empirical calculation was requested with a long-range "// &
1200 "summation on the single integral evaluation. This scheme is supported "// &
1201 "only by the PNNL parameterization.")
1202 CASE (do_se_lr_ewald_r3)
1203 qs_control%se_control%do_ewald = .true.
1204 qs_control%se_control%do_ewald_r3 = .true.
1205 qs_control%se_control%do_ewald_gks = .false.
1206 IF (qs_control%se_control%integral_screening /= do_se_is_kdso) &
1207 CALL cp_abort(__location__, &
1208 "A periodic semi-empirical calculation was requested with a long-range "// &
1209 "summation for the slowly convergent part 1/R^3, which is not congruent "// &
1210 "with the integral screening chosen. The only integral screening supported "// &
1211 "by this periodic type calculation is the standard Klopman-Dewar-Sabelli-Ohno.")
1212 END SELECT
1213
1214 ! dispersion pair potentials
1215 CALL section_vals_val_get(se_section, "DISPERSION", &
1216 l_val=qs_control%se_control%dispersion)
1217 CALL section_vals_val_get(se_section, "DISPERSION_RADIUS", &
1218 r_val=qs_control%se_control%rcdisp)
1219 CALL section_vals_val_get(se_section, "COORDINATION_CUTOFF", &
1220 r_val=qs_control%se_control%epscn)
1221 CALL section_vals_val_get(se_section, "D3_SCALING", r_vals=scal)
1222 qs_control%se_control%sd3(1) = scal(1)
1223 qs_control%se_control%sd3(2) = scal(2)
1224 qs_control%se_control%sd3(3) = scal(3)
1225 CALL section_vals_val_get(se_section, "DISPERSION_PARAMETER_FILE", &
1226 c_val=qs_control%se_control%dispersion_parameter_file)
1227
1228 ! Stop the execution for non-implemented features
1229 IF (qs_control%se_control%periodic_type == do_se_lr_ewald_r3) THEN
1230 cpabort("EWALD_R3 not implemented yet!")
1231 END IF
1232
1233 IF (qs_control%method_id == do_method_mndo .OR. &
1234 qs_control%method_id == do_method_am1 .OR. &
1235 qs_control%method_id == do_method_mndod .OR. &
1236 qs_control%method_id == do_method_pdg .OR. &
1237 qs_control%method_id == do_method_pm3 .OR. &
1238 qs_control%method_id == do_method_pm6 .OR. &
1239 qs_control%method_id == do_method_pm6fm .OR. &
1240 qs_control%method_id == do_method_pnnl .OR. &
1241 qs_control%method_id == do_method_rm1) THEN
1242 qs_control%se_control%orthogonal_basis = .true.
1243 END IF
1244 END IF
1245
1246 ! DFTB code
1247 IF (qs_control%dftb) THEN
1248 CALL section_vals_val_get(dftb_section, "ORTHOGONAL_BASIS", &
1249 l_val=qs_control%dftb_control%orthogonal_basis)
1250 CALL section_vals_val_get(dftb_section, "SELF_CONSISTENT", &
1251 l_val=qs_control%dftb_control%self_consistent)
1252 CALL section_vals_val_get(dftb_section, "DISPERSION", &
1253 l_val=qs_control%dftb_control%dispersion)
1254 CALL section_vals_val_get(dftb_section, "DIAGONAL_DFTB3", &
1255 l_val=qs_control%dftb_control%dftb3_diagonal)
1256 CALL section_vals_val_get(dftb_section, "HB_SR_GAMMA", &
1257 l_val=qs_control%dftb_control%hb_sr_damp)
1258 CALL section_vals_val_get(dftb_section, "EPS_DISP", &
1259 r_val=qs_control%dftb_control%eps_disp)
1260 CALL section_vals_val_get(dftb_section, "DO_EWALD", explicit=explicit)
1261 IF (explicit) THEN
1262 CALL section_vals_val_get(dftb_section, "DO_EWALD", &
1263 l_val=qs_control%dftb_control%do_ewald)
1264 ELSE
1265 qs_control%dftb_control%do_ewald = (qs_control%periodicity /= 0)
1266 END IF
1267 CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_PATH", &
1268 c_val=qs_control%dftb_control%sk_file_path)
1269 CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_NAME", &
1270 c_val=qs_control%dftb_control%sk_file_list)
1271 CALL section_vals_val_get(dftb_parameter, "HB_SR_PARAM", &
1272 r_val=qs_control%dftb_control%hb_sr_para)
1273 CALL section_vals_val_get(dftb_parameter, "SK_FILE", n_rep_val=n_var)
1274 ALLOCATE (qs_control%dftb_control%sk_pair_list(3, n_var))
1275 DO k = 1, n_var
1276 CALL section_vals_val_get(dftb_parameter, "SK_FILE", i_rep_val=k, &
1277 c_vals=clist)
1278 qs_control%dftb_control%sk_pair_list(1:3, k) = clist(1:3)
1279 END DO
1280 ! Dispersion type
1281 CALL section_vals_val_get(dftb_parameter, "DISPERSION_TYPE", &
1282 i_val=qs_control%dftb_control%dispersion_type)
1283 CALL section_vals_val_get(dftb_parameter, "UFF_FORCE_FIELD", &
1284 c_val=qs_control%dftb_control%uff_force_field)
1285 ! D3 Dispersion
1286 CALL section_vals_val_get(dftb_parameter, "DISPERSION_RADIUS", &
1287 r_val=qs_control%dftb_control%rcdisp)
1288 CALL section_vals_val_get(dftb_parameter, "COORDINATION_CUTOFF", &
1289 r_val=qs_control%dftb_control%epscn)
1290 CALL section_vals_val_get(dftb_parameter, "D2_EXP_PRE", &
1291 r_val=qs_control%dftb_control%exp_pre)
1292 CALL section_vals_val_get(dftb_parameter, "D2_SCALING", &
1293 r_val=qs_control%dftb_control%scaling)
1294 CALL section_vals_val_get(dftb_parameter, "D3_SCALING", r_vals=scal)
1295 qs_control%dftb_control%sd3(1) = scal(1)
1296 qs_control%dftb_control%sd3(2) = scal(2)
1297 qs_control%dftb_control%sd3(3) = scal(3)
1298 CALL section_vals_val_get(dftb_parameter, "D3BJ_SCALING", r_vals=scal)
1299 qs_control%dftb_control%sd3bj(1) = scal(1)
1300 qs_control%dftb_control%sd3bj(2) = scal(2)
1301 qs_control%dftb_control%sd3bj(3) = scal(3)
1302 qs_control%dftb_control%sd3bj(4) = scal(4)
1303 CALL section_vals_val_get(dftb_parameter, "DISPERSION_PARAMETER_FILE", &
1304 c_val=qs_control%dftb_control%dispersion_parameter_file)
1305
1306 IF (qs_control%dftb_control%dispersion) CALL cite_reference(zhechkov2005)
1307 IF (qs_control%dftb_control%self_consistent) CALL cite_reference(elstner1998)
1308 IF (qs_control%dftb_control%hb_sr_damp) CALL cite_reference(hu2007)
1309 END IF
1310
1311 ! xTB code
1312 IF (qs_control%xtb) THEN
1313 CALL section_vals_val_get(xtb_section, "GFN_TYPE", i_val=qs_control%xtb_control%gfn_type)
1314 CALL section_vals_val_get(xtb_section, "DO_EWALD", explicit=explicit)
1315 IF (explicit) THEN
1316 CALL section_vals_val_get(xtb_section, "DO_EWALD", &
1317 l_val=qs_control%xtb_control%do_ewald)
1318 ELSE
1319 qs_control%xtb_control%do_ewald = (qs_control%periodicity /= 0)
1320 END IF
1321 ! vdW
1322 CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", explicit=explicit)
1323 IF (explicit) THEN
1324 CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", c_val=cval)
1325 CALL uppercase(cval)
1326 SELECT CASE (cval)
1327 CASE ("NONE")
1328 qs_control%xtb_control%vdw_type = xtb_vdw_type_none
1329 CASE ("DFTD3")
1330 qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1331 CASE ("DFTD4")
1332 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1333 CASE DEFAULT
1334 cpabort("vdW type")
1335 END SELECT
1336 ELSE
1337 SELECT CASE (qs_control%xtb_control%gfn_type)
1338 CASE (0)
1339 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1340 CASE (1)
1341 qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1342 CASE (2)
1343 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1344 cpabort("gfn2-xtb tbd")
1345 CASE DEFAULT
1346 cpabort("GFN type")
1347 END SELECT
1348 END IF
1349 !
1350 CALL section_vals_val_get(xtb_section, "STO_NG", i_val=ngauss)
1351 qs_control%xtb_control%sto_ng = ngauss
1352 CALL section_vals_val_get(xtb_section, "HYDROGEN_STO_NG", i_val=ngauss)
1353 qs_control%xtb_control%h_sto_ng = ngauss
1354 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_PATH", &
1355 c_val=qs_control%xtb_control%parameter_file_path)
1356 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", explicit=explicit)
1357 IF (explicit) THEN
1358 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", &
1359 c_val=qs_control%xtb_control%parameter_file_name)
1360 ELSE
1361 SELECT CASE (qs_control%xtb_control%gfn_type)
1362 CASE (0)
1363 qs_control%xtb_control%parameter_file_name = "xTB0_parameters"
1364 CASE (1)
1365 qs_control%xtb_control%parameter_file_name = "xTB1_parameters"
1366 CASE (2)
1367 cpabort("gfn2-xtb tbd")
1368 CASE DEFAULT
1369 cpabort("GFN type")
1370 END SELECT
1371 END IF
1372 ! D3 Dispersion
1373 CALL section_vals_val_get(xtb_parameter, "DISPERSION_RADIUS", &
1374 r_val=qs_control%xtb_control%rcdisp)
1375 CALL section_vals_val_get(xtb_parameter, "COORDINATION_CUTOFF", &
1376 r_val=qs_control%xtb_control%epscn)
1377 CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", explicit=explicit)
1378 IF (explicit) THEN
1379 CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", r_vals=scal)
1380 qs_control%xtb_control%s6 = scal(1)
1381 qs_control%xtb_control%s8 = scal(2)
1382 ELSE
1383 SELECT CASE (qs_control%xtb_control%gfn_type)
1384 CASE (0)
1385 qs_control%xtb_control%s6 = 1.00_dp
1386 qs_control%xtb_control%s8 = 2.85_dp
1387 CASE (1)
1388 qs_control%xtb_control%s6 = 1.00_dp
1389 qs_control%xtb_control%s8 = 2.40_dp
1390 CASE (2)
1391 cpabort("gfn2-xtb tbd")
1392 CASE DEFAULT
1393 cpabort("GFN type")
1394 END SELECT
1395 END IF
1396 CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", explicit=explicit)
1397 IF (explicit) THEN
1398 CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", r_vals=scal)
1399 qs_control%xtb_control%a1 = scal(1)
1400 qs_control%xtb_control%a2 = scal(2)
1401 ELSE
1402 SELECT CASE (qs_control%xtb_control%gfn_type)
1403 CASE (0)
1404 qs_control%xtb_control%a1 = 0.80_dp
1405 qs_control%xtb_control%a2 = 4.60_dp
1406 CASE (1)
1407 qs_control%xtb_control%a1 = 0.63_dp
1408 qs_control%xtb_control%a2 = 5.00_dp
1409 CASE (2)
1410 cpabort("gfn2-xtb tbd")
1411 CASE DEFAULT
1412 cpabort("GFN type")
1413 END SELECT
1414 END IF
1415 CALL section_vals_val_get(xtb_parameter, "DISPERSION_PARAMETER_FILE", &
1416 c_val=qs_control%xtb_control%dispersion_parameter_file)
1417 ! global parameters
1418 CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", explicit=explicit)
1419 IF (explicit) THEN
1420 CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", r_vals=scal)
1421 qs_control%xtb_control%ks = scal(1)
1422 qs_control%xtb_control%kp = scal(2)
1423 qs_control%xtb_control%kd = scal(3)
1424 qs_control%xtb_control%ksp = scal(4)
1425 qs_control%xtb_control%k2sh = scal(5)
1426 IF (qs_control%xtb_control%gfn_type == 0) THEN
1427 ! enforce ksp for gfn0
1428 qs_control%xtb_control%ksp = 0.5_dp*(scal(1) + scal(2))
1429 END IF
1430 ELSE
1431 SELECT CASE (qs_control%xtb_control%gfn_type)
1432 CASE (0)
1433 qs_control%xtb_control%ks = 2.00_dp
1434 qs_control%xtb_control%kp = 2.4868_dp
1435 qs_control%xtb_control%kd = 2.27_dp
1436 qs_control%xtb_control%ksp = 2.2434_dp
1437 qs_control%xtb_control%k2sh = 1.1241_dp
1438 CASE (1)
1439 qs_control%xtb_control%ks = 1.85_dp
1440 qs_control%xtb_control%kp = 2.25_dp
1441 qs_control%xtb_control%kd = 2.00_dp
1442 qs_control%xtb_control%ksp = 2.08_dp
1443 qs_control%xtb_control%k2sh = 2.85_dp
1444 CASE (2)
1445 cpabort("gfn2-xtb tbd")
1446 CASE DEFAULT
1447 cpabort("GFN type")
1448 END SELECT
1449 END IF
1450 CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", explicit=explicit)
1451 IF (explicit) THEN
1452 CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", r_vals=scal)
1453 qs_control%xtb_control%kg = scal(1)
1454 qs_control%xtb_control%kf = scal(2)
1455 ELSE
1456 SELECT CASE (qs_control%xtb_control%gfn_type)
1457 CASE (0)
1458 qs_control%xtb_control%kg = 2.00_dp
1459 qs_control%xtb_control%kf = 1.50_dp
1460 CASE (1)
1461 qs_control%xtb_control%kg = 2.00_dp
1462 qs_control%xtb_control%kf = 1.50_dp
1463 CASE (2)
1464 cpabort("gfn2-xtb tbd")
1465 CASE DEFAULT
1466 cpabort("GFN type")
1467 END SELECT
1468 END IF
1469 CALL section_vals_val_get(xtb_parameter, "CN_CONSTANTS", r_vals=scal)
1470 qs_control%xtb_control%kcns = scal(1)
1471 qs_control%xtb_control%kcnp = scal(2)
1472 qs_control%xtb_control%kcnd = scal(3)
1473 !
1474 CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", explicit=explicit)
1475 IF (explicit) THEN
1476 CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", r_vals=scal)
1477 SELECT CASE (qs_control%xtb_control%gfn_type)
1478 CASE (0)
1479 qs_control%xtb_control%ksen = scal(1)
1480 qs_control%xtb_control%kpen = scal(2)
1481 qs_control%xtb_control%kden = scal(3)
1482 CASE (1)
1483 qs_control%xtb_control%ken = scal(1)
1484 CASE (2)
1485 cpabort("gfn2-xtb tbd")
1486 CASE DEFAULT
1487 cpabort("GFN type")
1488 END SELECT
1489 ELSE
1490 SELECT CASE (qs_control%xtb_control%gfn_type)
1491 CASE (0)
1492 qs_control%xtb_control%ksen = 0.006_dp
1493 qs_control%xtb_control%kpen = -0.001_dp
1494 qs_control%xtb_control%kden = -0.002_dp
1495 CASE (1)
1496 qs_control%xtb_control%ken = -0.007_dp
1497 CASE (2)
1498 cpabort("gfn2-xtb tbd")
1499 CASE DEFAULT
1500 cpabort("GFN type")
1501 END SELECT
1502 END IF
1503 ! ben
1504 CALL section_vals_val_get(xtb_parameter, "BEN_CONSTANT", r_vals=scal)
1505 qs_control%xtb_control%ben = scal(1)
1506 ! enscale (hidden parameter in repulsion
1507 CALL section_vals_val_get(xtb_parameter, "ENSCALE", explicit=explicit)
1508 IF (explicit) THEN
1509 CALL section_vals_val_get(xtb_parameter, "ENSCALE", &
1510 r_val=qs_control%xtb_control%enscale)
1511 ELSE
1512 SELECT CASE (qs_control%xtb_control%gfn_type)
1513 CASE (0)
1514 qs_control%xtb_control%enscale = -0.09_dp
1515 CASE (1)
1516 qs_control%xtb_control%enscale = 0._dp
1517 CASE (2)
1518 cpabort("gfn2-xtb tbd")
1519 CASE DEFAULT
1520 cpabort("GFN type")
1521 END SELECT
1522 END IF
1523 ! XB
1524 CALL section_vals_val_get(xtb_section, "USE_HALOGEN_CORRECTION", &
1525 l_val=qs_control%xtb_control%xb_interaction)
1526 CALL section_vals_val_get(xtb_parameter, "HALOGEN_BINDING", r_vals=scal)
1527 qs_control%xtb_control%kxr = scal(1)
1528 qs_control%xtb_control%kx2 = scal(2)
1529 ! NONBONDED interactions
1530 CALL section_vals_val_get(xtb_section, "DO_NONBONDED", &
1531 l_val=qs_control%xtb_control%do_nonbonded)
1532 CALL section_vals_get(nonbonded_section, explicit=explicit)
1533 IF (explicit .AND. qs_control%xtb_control%do_nonbonded) THEN
1534 CALL section_vals_get(genpot_section, explicit=explicit, n_repetition=ngp)
1535 IF (explicit) THEN
1536 CALL pair_potential_reallocate(qs_control%xtb_control%nonbonded, 1, ngp, gp=.true.)
1537 CALL read_gp_section(qs_control%xtb_control%nonbonded, genpot_section, 0)
1538 END IF
1539 END IF !nonbonded
1540 CALL section_vals_val_get(xtb_section, "EPS_PAIRPOTENTIAL", &
1541 r_val=qs_control%xtb_control%eps_pair)
1542 ! SR Coulomb
1543 CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_CUT", r_vals=scal)
1544 qs_control%xtb_control%coulomb_sr_cut = scal(1)
1545 CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_EPS", r_vals=scal)
1546 qs_control%xtb_control%coulomb_sr_eps = scal(1)
1547 ! XB_radius
1548 CALL section_vals_val_get(xtb_parameter, "XB_RADIUS", r_val=qs_control%xtb_control%xb_radius)
1549 ! Kab
1550 CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", n_rep_val=n_rep)
1551 ! Coulomb
1552 SELECT CASE (qs_control%xtb_control%gfn_type)
1553 CASE (0)
1554 qs_control%xtb_control%coulomb_interaction = .false.
1555 qs_control%xtb_control%coulomb_lr = .false.
1556 qs_control%xtb_control%tb3_interaction = .false.
1557 qs_control%xtb_control%check_atomic_charges = .false.
1558 CALL section_vals_val_get(xtb_section, "VARIATIONAL_DIPOLE", &
1559 l_val=qs_control%xtb_control%var_dipole)
1560 CASE (1)
1561 ! For debugging purposes
1562 CALL section_vals_val_get(xtb_section, "COULOMB_INTERACTION", &
1563 l_val=qs_control%xtb_control%coulomb_interaction)
1564 CALL section_vals_val_get(xtb_section, "COULOMB_LR", &
1565 l_val=qs_control%xtb_control%coulomb_lr)
1566 CALL section_vals_val_get(xtb_section, "TB3_INTERACTION", &
1567 l_val=qs_control%xtb_control%tb3_interaction)
1568 ! Check for bad atomic charges
1569 CALL section_vals_val_get(xtb_section, "CHECK_ATOMIC_CHARGES", &
1570 l_val=qs_control%xtb_control%check_atomic_charges)
1571 qs_control%xtb_control%var_dipole = .false.
1572 CASE (2)
1573 cpabort("gfn2-xtb tbd")
1574 CASE DEFAULT
1575 cpabort("GFN type")
1576 END SELECT
1577 qs_control%xtb_control%kab_nval = n_rep
1578 IF (n_rep > 0) THEN
1579 ALLOCATE (qs_control%xtb_control%kab_param(3, n_rep))
1580 ALLOCATE (qs_control%xtb_control%kab_types(2, n_rep))
1581 ALLOCATE (qs_control%xtb_control%kab_vals(n_rep))
1582 DO j = 1, n_rep
1583 CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", i_rep_val=j, c_vals=clist)
1584 qs_control%xtb_control%kab_param(1, j) = clist(1)
1585 CALL get_ptable_info(clist(1), &
1586 ielement=qs_control%xtb_control%kab_types(1, j))
1587 qs_control%xtb_control%kab_param(2, j) = clist(2)
1588 CALL get_ptable_info(clist(2), &
1589 ielement=qs_control%xtb_control%kab_types(2, j))
1590 qs_control%xtb_control%kab_param(3, j) = clist(3)
1591 READ (clist(3), '(F10.0)') qs_control%xtb_control%kab_vals(j)
1592 END DO
1593 END IF
1594
1595 IF (qs_control%xtb_control%gfn_type == 0) THEN
1596 CALL section_vals_val_get(xtb_parameter, "SRB_PARAMETER", r_vals=scal)
1597 qs_control%xtb_control%ksrb = scal(1)
1598 qs_control%xtb_control%esrb = scal(2)
1599 qs_control%xtb_control%gscal = scal(3)
1600 qs_control%xtb_control%c1srb = scal(4)
1601 qs_control%xtb_control%c2srb = scal(5)
1602 qs_control%xtb_control%shift = scal(6)
1603 END IF
1604
1605 CALL section_vals_val_get(xtb_section, "EN_SHIFT_TYPE", c_val=cval)
1606 CALL uppercase(cval)
1607 SELECT CASE (trim(cval))
1608 CASE ("SELECT")
1609 qs_control%xtb_control%enshift_type = 0
1610 CASE ("MOLECULE")
1611 qs_control%xtb_control%enshift_type = 1
1612 CASE ("CRYSTAL")
1613 qs_control%xtb_control%enshift_type = 2
1614 CASE DEFAULT
1615 cpabort("Unknown value for EN_SHIFT_TYPE")
1616 END SELECT
1617
1618 ! EEQ solver params
1619 CALL read_eeq_param(eeq_section, qs_control%xtb_control%eeq_sparam)
1620
1621 END IF
1622
1623 ! Optimize LRI basis set
1624 CALL section_vals_get(lri_optbas_section, explicit=qs_control%lri_optbas)
1625
1626 ! Use instead the tblite
1627 CALL section_vals_val_get(xtb_tblite, "_SECTION_PARAMETERS_", &
1628 l_val=qs_control%xtb_control%do_tblite)
1629 CALL section_vals_val_get(xtb_tblite, "METHOD", &
1630 i_val=qs_control%xtb_control%tblite_method)
1631 IF (qs_control%xtb_control%do_tblite) THEN
1632 CALL cite_reference(caldeweyher2017)
1633 CALL cite_reference(caldeweyher2020)
1634 CALL cite_reference(asgeirsson2017)
1635 CALL cite_reference(grimme2017)
1636 CALL cite_reference(bannwarth2019)
1637 !Ewald sum included in tblite
1638 qs_control%xtb_control%do_ewald = .false.
1639 END IF
1640
1641 CALL timestop(handle)
1642 END SUBROUTINE read_qs_section
1643
1644! **************************************************************************************************
1645!> \brief Read TDDFPT-related input parameters.
1646!> \param t_control TDDFPT control parameters
1647!> \param t_section TDDFPT input section
1648!> \param qs_control Quickstep control parameters
1649! **************************************************************************************************
1650 SUBROUTINE read_tddfpt2_control(t_control, t_section, qs_control)
1651 TYPE(tddfpt2_control_type), POINTER :: t_control
1652 TYPE(section_vals_type), POINTER :: t_section
1653 TYPE(qs_control_type), POINTER :: qs_control
1654
1655 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_tddfpt2_control'
1656
1657 CHARACTER(LEN=default_string_length), &
1658 DIMENSION(:), POINTER :: tmpstringlist
1659 INTEGER :: handle, irep, isize, nrep
1660 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
1661 LOGICAL :: do_ewald, do_exchange, expl, explicit, &
1662 multigrid_set
1663 REAL(kind=dp) :: filter, fval, hfx
1664 TYPE(section_vals_type), POINTER :: dipole_section, mgrid_section, &
1665 soc_section, stda_section, xc_func, &
1666 xc_section
1667
1668 CALL timeset(routinen, handle)
1669
1670 CALL section_vals_val_get(t_section, "_SECTION_PARAMETERS_", l_val=t_control%enabled)
1671
1672 CALL section_vals_val_get(t_section, "NSTATES", i_val=t_control%nstates)
1673 CALL section_vals_val_get(t_section, "MAX_ITER", i_val=t_control%niters)
1674 CALL section_vals_val_get(t_section, "MAX_KV", i_val=t_control%nkvs)
1675 CALL section_vals_val_get(t_section, "NLUMO", i_val=t_control%nlumo)
1676 CALL section_vals_val_get(t_section, "NPROC_STATE", i_val=t_control%nprocs)
1677 CALL section_vals_val_get(t_section, "KERNEL", i_val=t_control%kernel)
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, "ADMM_KERNEL_CORRECTION_SYMMETRIC", l_val=t_control%admm_symm)
1691 CALL section_vals_val_get(t_section, "ADMM_KERNEL_XC_CORRECTION", l_val=t_control%admm_xc_correction)
1692 CALL section_vals_val_get(t_section, "EXCITON_DESCRIPTORS", l_val=t_control%do_exciton_descriptors)
1693 CALL section_vals_val_get(t_section, "DIRECTIONAL_EXCITON_DESCRIPTORS", l_val=t_control%do_directional_exciton_descriptors)
1694
1695 ! read automatically generated auxiliary basis for LRI
1696 CALL section_vals_val_get(t_section, "AUTO_BASIS", n_rep_val=nrep)
1697 DO irep = 1, nrep
1698 CALL section_vals_val_get(t_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
1699 IF (SIZE(tmpstringlist) == 2) THEN
1700 CALL uppercase(tmpstringlist(2))
1701 SELECT CASE (tmpstringlist(2))
1702 CASE ("X")
1703 isize = -1
1704 CASE ("SMALL")
1705 isize = 0
1706 CASE ("MEDIUM")
1707 isize = 1
1708 CASE ("LARGE")
1709 isize = 2
1710 CASE ("HUGE")
1711 isize = 3
1712 CASE DEFAULT
1713 cpabort("Unknown basis size in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
1714 END SELECT
1715 !
1716 SELECT CASE (tmpstringlist(1))
1717 CASE ("X")
1718 CASE ("P_LRI_AUX")
1719 t_control%auto_basis_p_lri_aux = isize
1720 CASE DEFAULT
1721 cpabort("Unknown basis type in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
1722 END SELECT
1723 ELSE
1724 CALL cp_abort(__location__, &
1725 "AUTO_BASIS keyword in &PROPERTIES &TDDFT section has a wrong number of arguments.")
1726 END IF
1727 END DO
1728
1729 IF (t_control%conv < 0) &
1730 t_control%conv = abs(t_control%conv)
1731
1732 ! DIPOLE_MOMENTS subsection
1733 dipole_section => section_vals_get_subs_vals(t_section, "DIPOLE_MOMENTS")
1734 CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", explicit=explicit)
1735 IF (explicit) THEN
1736 CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", i_val=t_control%dipole_form)
1737 ELSE
1738 t_control%dipole_form = 0
1739 END IF
1740 CALL section_vals_val_get(dipole_section, "REFERENCE", i_val=t_control%dipole_reference)
1741 CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", explicit=explicit)
1742 IF (explicit) THEN
1743 CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", r_vals=t_control%dipole_ref_point)
1744 ELSE
1745 NULLIFY (t_control%dipole_ref_point)
1746 IF (t_control%dipole_form == tddfpt_dipole_length .AND. t_control%dipole_reference == use_mom_ref_user) THEN
1747 cpabort("User-defined reference point should be given explicitly")
1748 END IF
1749 END IF
1750
1751 !SOC subsection
1752 soc_section => section_vals_get_subs_vals(t_section, "SOC")
1753 CALL section_vals_get(soc_section, explicit=explicit)
1754 IF (explicit) THEN
1755 t_control%do_soc = .true.
1756 END IF
1757
1758 ! MGRID subsection
1759 mgrid_section => section_vals_get_subs_vals(t_section, "MGRID")
1760 CALL section_vals_get(mgrid_section, explicit=t_control%mgrid_is_explicit)
1761
1762 IF (t_control%mgrid_is_explicit) THEN
1763 CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=t_control%mgrid_ngrids, explicit=explicit)
1764 IF (.NOT. explicit) t_control%mgrid_ngrids = SIZE(qs_control%e_cutoff)
1765
1766 CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=t_control%mgrid_cutoff, explicit=explicit)
1767 IF (.NOT. explicit) t_control%mgrid_cutoff = qs_control%cutoff
1768
1769 CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", &
1770 r_val=t_control%mgrid_progression_factor, explicit=explicit)
1771 IF (explicit) THEN
1772 IF (t_control%mgrid_progression_factor <= 1.0_dp) &
1773 CALL cp_abort(__location__, &
1774 "Progression factor should be greater then 1.0 to ensure multi-grid ordering")
1775 ELSE
1776 t_control%mgrid_progression_factor = qs_control%progression_factor
1777 END IF
1778
1779 CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=t_control%mgrid_commensurate_mgrids, explicit=explicit)
1780 IF (.NOT. explicit) t_control%mgrid_commensurate_mgrids = qs_control%commensurate_mgrids
1781 IF (t_control%mgrid_commensurate_mgrids) THEN
1782 IF (explicit) THEN
1783 t_control%mgrid_progression_factor = 4.0_dp
1784 ELSE
1785 t_control%mgrid_progression_factor = qs_control%progression_factor
1786 END IF
1787 END IF
1788
1789 CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=t_control%mgrid_relative_cutoff, explicit=explicit)
1790 IF (.NOT. explicit) t_control%mgrid_relative_cutoff = qs_control%relative_cutoff
1791
1792 CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set, explicit=explicit)
1793 IF (.NOT. explicit) multigrid_set = .false.
1794 IF (multigrid_set) THEN
1795 CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=t_control%mgrid_e_cutoff)
1796 ELSE
1797 NULLIFY (t_control%mgrid_e_cutoff)
1798 END IF
1799
1800 CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=t_control%mgrid_realspace_mgrids, explicit=explicit)
1801 IF (.NOT. explicit) t_control%mgrid_realspace_mgrids = qs_control%realspace_mgrids
1802
1803 CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
1804 l_val=t_control%mgrid_skip_load_balance, explicit=explicit)
1805 IF (.NOT. explicit) t_control%mgrid_skip_load_balance = qs_control%skip_load_balance_distributed
1806
1807 IF (ASSOCIATED(t_control%mgrid_e_cutoff)) THEN
1808 IF (SIZE(t_control%mgrid_e_cutoff) /= t_control%mgrid_ngrids) &
1809 cpabort("Inconsistent values for number of multi-grids")
1810
1811 ! sort multi-grids in descending order according to their cutoff values
1812 t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
1813 ALLOCATE (inds(t_control%mgrid_ngrids))
1814 CALL sort(t_control%mgrid_e_cutoff, t_control%mgrid_ngrids, inds)
1815 DEALLOCATE (inds)
1816 t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
1817 END IF
1818 END IF
1819
1820 ! expand XC subsection (if given explicitly)
1821 xc_section => section_vals_get_subs_vals(t_section, "XC")
1822 xc_func => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
1823 CALL section_vals_get(xc_func, explicit=explicit)
1824 IF (explicit) &
1825 CALL xc_functionals_expand(xc_func, xc_section)
1826
1827 ! sTDA subsection
1828 stda_section => section_vals_get_subs_vals(t_section, "STDA")
1829 IF (t_control%kernel == tddfpt_kernel_stda) THEN
1830 t_control%stda_control%hfx_fraction = 0.0_dp
1831 t_control%stda_control%do_exchange = .true.
1832 t_control%stda_control%eps_td_filter = 1.e-10_dp
1833 t_control%stda_control%mn_alpha = -99.0_dp
1834 t_control%stda_control%mn_beta = -99.0_dp
1835 ! set default for Ewald method (on/off) dependent on periodicity
1836 SELECT CASE (qs_control%periodicity)
1837 CASE (0)
1838 t_control%stda_control%do_ewald = .false.
1839 CASE (1)
1840 t_control%stda_control%do_ewald = .true.
1841 CASE (2)
1842 t_control%stda_control%do_ewald = .true.
1843 CASE (3)
1844 t_control%stda_control%do_ewald = .true.
1845 CASE DEFAULT
1846 cpabort("Illegal value for periodiciy")
1847 END SELECT
1848 CALL section_vals_get(stda_section, explicit=explicit)
1849 IF (explicit) THEN
1850 CALL section_vals_val_get(stda_section, "HFX_FRACTION", r_val=hfx, explicit=expl)
1851 IF (expl) t_control%stda_control%hfx_fraction = hfx
1852 CALL section_vals_val_get(stda_section, "EPS_TD_FILTER", r_val=filter, explicit=expl)
1853 IF (expl) t_control%stda_control%eps_td_filter = filter
1854 CALL section_vals_val_get(stda_section, "DO_EWALD", l_val=do_ewald, explicit=expl)
1855 IF (expl) t_control%stda_control%do_ewald = do_ewald
1856 CALL section_vals_val_get(stda_section, "DO_EXCHANGE", l_val=do_exchange, explicit=expl)
1857 IF (expl) t_control%stda_control%do_exchange = do_exchange
1858 CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_CEXP", r_val=fval)
1859 t_control%stda_control%mn_alpha = fval
1860 CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_XEXP", r_val=fval)
1861 t_control%stda_control%mn_beta = fval
1862 END IF
1863 CALL section_vals_val_get(stda_section, "COULOMB_SR_CUT", r_val=fval)
1864 t_control%stda_control%coulomb_sr_cut = fval
1865 CALL section_vals_val_get(stda_section, "COULOMB_SR_EPS", r_val=fval)
1866 t_control%stda_control%coulomb_sr_eps = fval
1867 END IF
1868
1869 CALL timestop(handle)
1870 END SUBROUTINE read_tddfpt2_control
1871
1872! **************************************************************************************************
1873!> \brief Write the DFT control parameters to the output unit.
1874!> \param dft_control ...
1875!> \param dft_section ...
1876! **************************************************************************************************
1877 SUBROUTINE write_dft_control(dft_control, dft_section)
1878 TYPE(dft_control_type), POINTER :: dft_control
1879 TYPE(section_vals_type), POINTER :: dft_section
1880
1881 CHARACTER(len=*), PARAMETER :: routinen = 'write_dft_control'
1882
1883 CHARACTER(LEN=20) :: tmpstr
1884 INTEGER :: handle, i, i_rep, n_rep, output_unit
1885 REAL(kind=dp) :: density_cut, density_smooth_cut_range, &
1886 gradient_cut, tau_cut
1887 TYPE(cp_logger_type), POINTER :: logger
1888 TYPE(enumeration_type), POINTER :: enum
1889 TYPE(keyword_type), POINTER :: keyword
1890 TYPE(section_type), POINTER :: section
1891 TYPE(section_vals_type), POINTER :: xc_section
1892
1893 IF (dft_control%qs_control%semi_empirical) RETURN
1894 IF (dft_control%qs_control%dftb) RETURN
1895 IF (dft_control%qs_control%xtb) THEN
1896 CALL write_xtb_control(dft_control%qs_control%xtb_control, dft_section)
1897 RETURN
1898 END IF
1899 CALL timeset(routinen, handle)
1900
1901 NULLIFY (logger)
1902 logger => cp_get_default_logger()
1903
1904 output_unit = cp_print_key_unit_nr(logger, dft_section, &
1905 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
1906
1907 IF (output_unit > 0) THEN
1908
1909 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1910
1911 IF (dft_control%uks) THEN
1912 WRITE (unit=output_unit, fmt="(/,T2,A,T78,A)") &
1913 "DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation", "UKS"
1914 ELSE IF (dft_control%roks) THEN
1915 WRITE (unit=output_unit, fmt="(/,T2,A,T77,A)") &
1916 "DFT| Spin restricted open Kohn-Sham calculation", "ROKS"
1917 ELSE
1918 WRITE (unit=output_unit, fmt="(/,T2,A,T78,A)") &
1919 "DFT| Spin restricted Kohn-Sham (RKS) calculation", "RKS"
1920 END IF
1921
1922 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1923 "DFT| Multiplicity", dft_control%multiplicity
1924 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1925 "DFT| Number of spin states", dft_control%nspins
1926
1927 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1928 "DFT| Charge", dft_control%charge
1929
1930 IF (dft_control%sic_method_id .NE. sic_none) CALL cite_reference(vandevondele2005b)
1931 SELECT CASE (dft_control%sic_method_id)
1932 CASE (sic_none)
1933 tmpstr = "NO"
1934 CASE (sic_mauri_spz)
1935 tmpstr = "SPZ/MAURI SIC"
1936 CASE (sic_mauri_us)
1937 tmpstr = "US/MAURI SIC"
1938 CASE (sic_ad)
1939 tmpstr = "AD SIC"
1940 CASE (sic_eo)
1941 tmpstr = "Explicit Orbital SIC"
1942 CASE DEFAULT
1943 ! fix throughout the cp2k for this option
1944 cpabort("SIC option unknown")
1945 END SELECT
1946
1947 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
1948 "DFT| Self-interaction correction (SIC)", adjustr(trim(tmpstr))
1949
1950 IF (dft_control%sic_method_id /= sic_none) THEN
1951 WRITE (unit=output_unit, fmt="(T2,A,T66,ES15.6)") &
1952 "DFT| SIC scaling parameter a", dft_control%sic_scaling_a, &
1953 "DFT| SIC scaling parameter b", dft_control%sic_scaling_b
1954 END IF
1955
1956 IF (dft_control%sic_method_id == sic_eo) THEN
1957 IF (dft_control%sic_list_id == sic_list_all) THEN
1958 WRITE (unit=output_unit, fmt="(T2,A,T66,A)") &
1959 "DFT| SIC orbitals", "ALL"
1960 END IF
1961 IF (dft_control%sic_list_id == sic_list_unpaired) THEN
1962 WRITE (unit=output_unit, fmt="(T2,A,T66,A)") &
1963 "DFT| SIC orbitals", "UNPAIRED"
1964 END IF
1965 END IF
1966
1967 CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
1968 CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
1969 CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
1970 CALL section_vals_val_get(xc_section, "density_smooth_cutoff_range", r_val=density_smooth_cut_range)
1971
1972 WRITE (unit=output_unit, fmt="(T2,A,T66,ES15.6)") &
1973 "DFT| Cutoffs: density ", density_cut, &
1974 "DFT| gradient", gradient_cut, &
1975 "DFT| tau ", tau_cut, &
1976 "DFT| cutoff_smoothing_range", density_smooth_cut_range
1977 CALL section_vals_val_get(xc_section, "XC_GRID%XC_SMOOTH_RHO", &
1978 c_val=tmpstr)
1979 WRITE (output_unit, '( A, T61, A )') &
1980 " DFT| XC density smoothing ", adjustr(tmpstr)
1981 CALL section_vals_val_get(xc_section, "XC_GRID%XC_DERIV", &
1982 c_val=tmpstr)
1983 WRITE (output_unit, '( A, T61, A )') &
1984 " DFT| XC derivatives ", adjustr(tmpstr)
1985 IF (dft_control%dft_plus_u) THEN
1986 NULLIFY (enum, keyword, section)
1987 CALL create_dft_section(section)
1988 keyword => section_get_keyword(section, "PLUS_U_METHOD")
1989 CALL keyword_get(keyword, enum=enum)
1990 WRITE (unit=output_unit, fmt="(/,T2,A,T41,A40)") &
1991 "DFT+U| Method", adjustr(trim(enum_i2c(enum, dft_control%plus_u_method_id)))
1992 WRITE (unit=output_unit, fmt="(T2,A)") &
1993 "DFT+U| Check atomic kind information for details"
1994 CALL section_release(section)
1995 END IF
1996
1997 WRITE (unit=output_unit, fmt="(A)") ""
1998 CALL xc_write(output_unit, xc_section, dft_control%lsd)
1999
2000 IF (dft_control%apply_period_efield) THEN
2001 WRITE (unit=output_unit, fmt="(A)") ""
2002 IF (dft_control%period_efield%displacement_field) THEN
2003 WRITE (unit=output_unit, fmt="(T2,A)") &
2004 "PERIODIC_EFIELD| Use displacement field formulation"
2005 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
2006 "PERIODIC_EFIELD| Displacement field filter: x", &
2007 dft_control%period_efield%d_filter(1), &
2008 "PERIODIC_EFIELD| y", &
2009 dft_control%period_efield%d_filter(2), &
2010 "PERIODIC_EFIELD| z", &
2011 dft_control%period_efield%d_filter(3)
2012 END IF
2013 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
2014 "PERIODIC_EFIELD| Polarisation vector: x", &
2015 dft_control%period_efield%polarisation(1), &
2016 "PERIODIC_EFIELD| y", &
2017 dft_control%period_efield%polarisation(2), &
2018 "PERIODIC_EFIELD| z", &
2019 dft_control%period_efield%polarisation(3)
2020
2021 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,I14)") &
2022 "PERIODIC_EFIELD| Start Frame:", &
2023 dft_control%period_efield%start_frame, &
2024 "PERIODIC_EFIELD| End Frame:", &
2025 dft_control%period_efield%end_frame
2026
2027 IF (ALLOCATED(dft_control%period_efield%strength_list)) THEN
2028 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,I14)") &
2029 "PERIODIC_EFIELD| Number of Intensities:", &
2030 SIZE(dft_control%period_efield%strength_list)
2031 WRITE (unit=output_unit, fmt="(T2,A,I10,T66,1X,ES14.6)") &
2032 "PERIODIC_EFIELD| Intensity List [a.u.] ", &
2033 1, dft_control%period_efield%strength_list(1)
2034 DO i = 2, SIZE(dft_control%period_efield%strength_list)
2035 WRITE (unit=output_unit, fmt="(T2,A,I10,T66,1X,ES14.6)") &
2036 "PERIODIC_EFIELD| ", &
2037 i, dft_control%period_efield%strength_list(i)
2038 END DO
2039 ELSE
2040 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
2041 "PERIODIC_EFIELD| Intensity [a.u.]:", &
2042 dft_control%period_efield%strength
2043 END IF
2044
2045 IF (sqrt(dot_product(dft_control%period_efield%polarisation, &
2046 dft_control%period_efield%polarisation)) < epsilon(0.0_dp)) THEN
2047 cpabort("Invalid (too small) polarisation vector specified for PERIODIC_EFIELD")
2048 END IF
2049 END IF
2050
2051 IF (dft_control%do_sccs) THEN
2052 WRITE (unit=output_unit, fmt="(/,T2,A)") &
2053 "SCCS| Self-consistent continuum solvation model"
2054 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2055 "SCCS| Relative permittivity of the solvent (medium)", &
2056 dft_control%sccs_control%epsilon_solvent, &
2057 "SCCS| Absolute permittivity [a.u.]", &
2058 dft_control%sccs_control%epsilon_solvent/fourpi
2059 SELECT CASE (dft_control%sccs_control%method_id)
2060 CASE (sccs_andreussi)
2061 WRITE (unit=output_unit, fmt="(T2,A,/,(T2,A,T61,ES20.6))") &
2062 "SCCS| Dielectric function proposed by Andreussi et al.", &
2063 "SCCS| rho_max", dft_control%sccs_control%rho_max, &
2064 "SCCS| rho_min", dft_control%sccs_control%rho_min
2065 CASE (sccs_fattebert_gygi)
2066 WRITE (unit=output_unit, fmt="(T2,A,/,(T2,A,T61,ES20.6))") &
2067 "SCCS| Dielectric function proposed by Fattebert and Gygi", &
2068 "SCCS| beta", dft_control%sccs_control%beta, &
2069 "SCCS| rho_zero", dft_control%sccs_control%rho_zero
2070 CASE DEFAULT
2071 cpabort("Invalid SCCS model specified. Please, check your input!")
2072 END SELECT
2073 SELECT CASE (dft_control%sccs_control%derivative_method)
2074 CASE (sccs_derivative_fft)
2075 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2076 "SCCS| Numerical derivative calculation", &
2077 adjustr("FFT")
2078 CASE (sccs_derivative_cd3)
2079 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2080 "SCCS| Numerical derivative calculation", &
2081 adjustr("3-point stencil central differences")
2082 CASE (sccs_derivative_cd5)
2083 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2084 "SCCS| Numerical derivative calculation", &
2085 adjustr("5-point stencil central differences")
2086 CASE (sccs_derivative_cd7)
2087 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2088 "SCCS| Numerical derivative calculation", &
2089 adjustr("7-point stencil central differences")
2090 CASE DEFAULT
2091 CALL cp_abort(__location__, &
2092 "Invalid derivative method specified for SCCS model. "// &
2093 "Please, check your input!")
2094 END SELECT
2095 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2096 "SCCS| Repulsion parameter alpha [mN/m] = [dyn/cm]", &
2097 cp_unit_from_cp2k(dft_control%sccs_control%alpha_solvent, "mN/m")
2098 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2099 "SCCS| Dispersion parameter beta [GPa]", &
2100 cp_unit_from_cp2k(dft_control%sccs_control%beta_solvent, "GPa")
2101 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2102 "SCCS| Surface tension gamma [mN/m] = [dyn/cm]", &
2103 cp_unit_from_cp2k(dft_control%sccs_control%gamma_solvent, "mN/m")
2104 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2105 "SCCS| Mixing parameter applied during the iteration cycle", &
2106 dft_control%sccs_control%mixing
2107 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2108 "SCCS| Tolerance for the convergence of the SCCS iteration cycle", &
2109 dft_control%sccs_control%eps_sccs
2110 WRITE (unit=output_unit, fmt="(T2,A,T61,I20)") &
2111 "SCCS| Maximum number of iteration steps", &
2112 dft_control%sccs_control%max_iter
2113 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2114 "SCCS| SCF convergence threshold for starting the SCCS iteration", &
2115 dft_control%sccs_control%eps_scf
2116 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2117 "SCCS| Numerical increment for the cavity surface calculation", &
2118 dft_control%sccs_control%delta_rho
2119 END IF
2120
2121 WRITE (unit=output_unit, fmt="(A)") ""
2122
2123 END IF
2124
2125 IF (dft_control%hairy_probes .EQV. .true.) THEN
2126 n_rep = SIZE(dft_control%probe)
2127 IF (output_unit > 0) THEN
2128 DO i_rep = 1, n_rep
2129 WRITE (unit=output_unit, fmt="(T2,A,I5)") &
2130 "HP | hair probe set", i_rep
2131 WRITE (unit=output_unit, fmt="(T2,A,T61,*(I5))") &
2132 "HP| atom indexes", &
2133 (dft_control%probe(i_rep)%atom_ids(i), i=1, dft_control%probe(i_rep)%natoms)
2134 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2135 "HP| potential", dft_control%probe(i_rep)%mu
2136 WRITE (unit=output_unit, fmt="(T2,A,T61,F20.2)") &
2137 "HP| temperature", dft_control%probe(i_rep)%T
2138 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2139 "HP| eps_hp", dft_control%probe(i_rep)%eps_hp
2140 END DO
2141 END IF
2142 END IF
2143
2144 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2145 "PRINT%DFT_CONTROL_PARAMETERS")
2146
2147 CALL timestop(handle)
2148
2149 END SUBROUTINE write_dft_control
2150
2151! **************************************************************************************************
2152!> \brief Write the ADMM control parameters to the output unit.
2153!> \param admm_control ...
2154!> \param dft_section ...
2155! **************************************************************************************************
2156 SUBROUTINE write_admm_control(admm_control, dft_section)
2157 TYPE(admm_control_type), POINTER :: admm_control
2158 TYPE(section_vals_type), POINTER :: dft_section
2159
2160 INTEGER :: iounit
2161 TYPE(cp_logger_type), POINTER :: logger
2162
2163 NULLIFY (logger)
2164 logger => cp_get_default_logger()
2165
2166 iounit = cp_print_key_unit_nr(logger, dft_section, &
2167 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2168
2169 IF (iounit > 0) THEN
2170
2171 SELECT CASE (admm_control%admm_type)
2172 CASE (no_admm_type)
2173 WRITE (unit=iounit, fmt="(/,T2,A,T77,A)") "ADMM| Specific ADMM type specified", "NONE"
2174 CASE (admm1_type)
2175 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM1"
2176 CASE (admm2_type)
2177 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM2"
2178 CASE (admms_type)
2179 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMS"
2180 CASE (admmp_type)
2181 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMP"
2182 CASE (admmq_type)
2183 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMQ"
2184 CASE DEFAULT
2185 cpabort("admm_type")
2186 END SELECT
2187
2188 SELECT CASE (admm_control%purification_method)
2189 CASE (do_admm_purify_none)
2190 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Density matrix purification method", "NONE"
2191 CASE (do_admm_purify_cauchy)
2192 WRITE (unit=iounit, fmt="(T2,A,T75,A)") "ADMM| Density matrix purification method", "Cauchy"
2193 CASE (do_admm_purify_cauchy_subspace)
2194 WRITE (unit=iounit, fmt="(T2,A,T66,A)") "ADMM| Density matrix purification method", "Cauchy subspace"
2195 CASE (do_admm_purify_mo_diag)
2196 WRITE (unit=iounit, fmt="(T2,A,T63,A)") "ADMM| Density matrix purification method", "MO diagonalization"
2197 CASE (do_admm_purify_mo_no_diag)
2198 WRITE (unit=iounit, fmt="(T2,A,T71,A)") "ADMM| Density matrix purification method", "MO no diag"
2199 CASE (do_admm_purify_mcweeny)
2200 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Density matrix purification method", "McWeeny"
2201 CASE (do_admm_purify_none_dm)
2202 WRITE (unit=iounit, fmt="(T2,A,T73,A)") "ADMM| Density matrix purification method", "NONE(DM)"
2203 CASE DEFAULT
2204 cpabort("admm_purification_method")
2205 END SELECT
2206
2207 SELECT CASE (admm_control%method)
2208 CASE (do_admm_basis_projection)
2209 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Orbital projection on ADMM basis"
2210 CASE (do_admm_blocking_purify_full)
2211 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Blocked Fock matrix projection with full purification"
2212 CASE (do_admm_blocked_projection)
2213 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Blocked Fock matrix projection"
2214 CASE (do_admm_charge_constrained_projection)
2215 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Orbital projection with charge constrain"
2216 CASE DEFAULT
2217 cpabort("admm method")
2218 END SELECT
2219
2220 SELECT CASE (admm_control%scaling_model)
2221 CASE (do_admm_exch_scaling_none)
2222 CASE (do_admm_exch_scaling_merlot)
2223 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Use Merlot (2014) scaling model"
2224 CASE DEFAULT
2225 cpabort("admm scaling_model")
2226 END SELECT
2227
2228 WRITE (unit=iounit, fmt="(T2,A,T61,G20.10)") "ADMM| eps_filter", admm_control%eps_filter
2229
2230 SELECT CASE (admm_control%aux_exch_func)
2231 CASE (do_admm_aux_exch_func_none)
2232 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| No exchange functional correction term used"
2233 CASE (do_admm_aux_exch_func_default, do_admm_aux_exch_func_default_libxc)
2234 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "(W)PBEX"
2235 CASE (do_admm_aux_exch_func_pbex, do_admm_aux_exch_func_pbex_libxc)
2236 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "PBEX"
2237 CASE (do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc)
2238 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "OPTX"
2239 CASE (do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc)
2240 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "Becke88"
2241 CASE (do_admm_aux_exch_func_sx_libxc)
2242 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "SlaterX"
2243 CASE DEFAULT
2244 cpabort("admm aux_exch_func")
2245 END SELECT
2246
2247 WRITE (unit=iounit, fmt="(A)") ""
2248
2249 END IF
2250
2251 CALL cp_print_key_finished_output(iounit, logger, dft_section, &
2252 "PRINT%DFT_CONTROL_PARAMETERS")
2253 END SUBROUTINE write_admm_control
2254
2255! **************************************************************************************************
2256!> \brief Write the xTB control parameters to the output unit.
2257!> \param xtb_control ...
2258!> \param dft_section ...
2259! **************************************************************************************************
2260 SUBROUTINE write_xtb_control(xtb_control, dft_section)
2261 TYPE(xtb_control_type), POINTER :: xtb_control
2262 TYPE(section_vals_type), POINTER :: dft_section
2263
2264 CHARACTER(len=*), PARAMETER :: routinen = 'write_xtb_control'
2265
2266 INTEGER :: handle, output_unit
2267 TYPE(cp_logger_type), POINTER :: logger
2268
2269 CALL timeset(routinen, handle)
2270 NULLIFY (logger)
2271 logger => cp_get_default_logger()
2272
2273 output_unit = cp_print_key_unit_nr(logger, dft_section, &
2274 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2275
2276 IF (output_unit > 0) THEN
2277
2278 WRITE (unit=output_unit, fmt="(/,T2,A,T31,A50)") &
2279 "xTB| Parameter file", adjustr(trim(xtb_control%parameter_file_name))
2280 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2281 "xTB| Basis expansion STO-NG", xtb_control%sto_ng
2282 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2283 "xTB| Basis expansion STO-NG for Hydrogen", xtb_control%h_sto_ng
2284 WRITE (unit=output_unit, fmt="(T2,A,T71,E10.4)") &
2285 "xTB| Repulsive pair potential accuracy", xtb_control%eps_pair
2286 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.6)") &
2287 "xTB| Repulsive enhancement factor", xtb_control%enscale
2288 WRITE (unit=output_unit, fmt="(T2,A,T71,L10)") &
2289 "xTB| Halogen interaction potential", xtb_control%xb_interaction
2290 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2291 "xTB| Halogen interaction potential cutoff radius", xtb_control%xb_radius
2292 WRITE (unit=output_unit, fmt="(T2,A,T71,L10)") &
2293 "xTB| Nonbonded interactions", xtb_control%do_nonbonded
2294 SELECT CASE (xtb_control%vdw_type)
2295 CASE (xtb_vdw_type_none)
2296 WRITE (unit=output_unit, fmt="(T2,A)") "xTB| No vdW potential selected"
2297 CASE (xtb_vdw_type_d3)
2298 WRITE (unit=output_unit, fmt="(T2,A,T72,A)") "xTB| vdW potential type:", "DFTD3(BJ)"
2299 WRITE (unit=output_unit, fmt="(T2,A,T31,A50)") &
2300 "xTB| D3 Dispersion: Parameter file", adjustr(trim(xtb_control%dispersion_parameter_file))
2301 CASE (xtb_vdw_type_d4)
2302 WRITE (unit=output_unit, fmt="(T2,A,T76,A)") "xTB| vdW potential type:", "DFTD4"
2303 WRITE (unit=output_unit, fmt="(T2,A,T31,A50)") &
2304 "xTB| D4 Dispersion: Parameter file", adjustr(trim(xtb_control%dispersion_parameter_file))
2305 CASE DEFAULT
2306 cpabort("vdw type")
2307 END SELECT
2308 WRITE (unit=output_unit, fmt="(T2,A,T51,3F10.3)") &
2309 "xTB| Huckel constants ks kp kd", xtb_control%ks, xtb_control%kp, xtb_control%kd
2310 WRITE (unit=output_unit, fmt="(T2,A,T61,2F10.3)") &
2311 "xTB| Huckel constants ksp k2sh", xtb_control%ksp, xtb_control%k2sh
2312 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2313 "xTB| Mataga-Nishimoto exponent", xtb_control%kg
2314 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2315 "xTB| Repulsion potential exponent", xtb_control%kf
2316 WRITE (unit=output_unit, fmt="(T2,A,T51,3F10.3)") &
2317 "xTB| Coordination number scaling kcn(s) kcn(p) kcn(d)", &
2318 xtb_control%kcns, xtb_control%kcnp, xtb_control%kcnd
2319 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2320 "xTB| Electronegativity scaling", xtb_control%ken
2321 WRITE (unit=output_unit, fmt="(T2,A,T61,2F10.3)") &
2322 "xTB| Halogen potential scaling kxr kx2", xtb_control%kxr, xtb_control%kx2
2323 WRITE (unit=output_unit, fmt="(/)")
2324
2325 END IF
2326
2327 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2328 "PRINT%DFT_CONTROL_PARAMETERS")
2329
2330 CALL timestop(handle)
2331
2332 END SUBROUTINE write_xtb_control
2333
2334! **************************************************************************************************
2335!> \brief Purpose: Write the QS control parameters to the output unit.
2336!> \param qs_control ...
2337!> \param dft_section ...
2338! **************************************************************************************************
2339 SUBROUTINE write_qs_control(qs_control, dft_section)
2340 TYPE(qs_control_type), INTENT(IN) :: qs_control
2341 TYPE(section_vals_type), POINTER :: dft_section
2342
2343 CHARACTER(len=*), PARAMETER :: routinen = 'write_qs_control'
2344
2345 CHARACTER(len=20) :: method, quadrature
2346 INTEGER :: handle, i, igrid_level, ngrid_level, &
2347 output_unit
2348 TYPE(cp_logger_type), POINTER :: logger
2349 TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
2350 TYPE(enumeration_type), POINTER :: enum
2351 TYPE(keyword_type), POINTER :: keyword
2352 TYPE(section_type), POINTER :: qs_section
2353 TYPE(section_vals_type), POINTER :: print_section_vals, qs_section_vals
2354
2355 IF (qs_control%semi_empirical) RETURN
2356 IF (qs_control%dftb) RETURN
2357 IF (qs_control%xtb) RETURN
2358 CALL timeset(routinen, handle)
2359 NULLIFY (logger, print_section_vals, qs_section, qs_section_vals)
2360 logger => cp_get_default_logger()
2361 print_section_vals => section_vals_get_subs_vals(dft_section, "PRINT")
2362 qs_section_vals => section_vals_get_subs_vals(dft_section, "QS")
2363 CALL section_vals_get(qs_section_vals, section=qs_section)
2364
2365 NULLIFY (enum, keyword)
2366 keyword => section_get_keyword(qs_section, "METHOD")
2367 CALL keyword_get(keyword, enum=enum)
2368 method = trim(enum_i2c(enum, qs_control%method_id))
2369
2370 NULLIFY (enum, keyword)
2371 keyword => section_get_keyword(qs_section, "QUADRATURE")
2372 CALL keyword_get(keyword, enum=enum)
2373 quadrature = trim(enum_i2c(enum, qs_control%gapw_control%quadrature))
2374
2375 output_unit = cp_print_key_unit_nr(logger, print_section_vals, &
2376 "DFT_CONTROL_PARAMETERS", extension=".Log")
2377 IF (output_unit > 0) THEN
2378 ngrid_level = SIZE(qs_control%e_cutoff)
2379 WRITE (unit=output_unit, fmt="(/,T2,A,T61,A20)") &
2380 "QS| Method:", adjustr(method)
2381 IF (qs_control%pw_grid_opt%spherical) THEN
2382 WRITE (unit=output_unit, fmt="(T2,A,T61,A)") &
2383 "QS| Density plane wave grid type", " SPHERICAL HALFSPACE"
2384 ELSE IF (qs_control%pw_grid_opt%fullspace) THEN
2385 WRITE (unit=output_unit, fmt="(T2,A,T57,A)") &
2386 "QS| Density plane wave grid type", " NON-SPHERICAL FULLSPACE"
2387 ELSE
2388 WRITE (unit=output_unit, fmt="(T2,A,T57,A)") &
2389 "QS| Density plane wave grid type", " NON-SPHERICAL HALFSPACE"
2390 END IF
2391 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2392 "QS| Number of grid levels:", SIZE(qs_control%e_cutoff)
2393 IF (ngrid_level == 1) THEN
2394 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2395 "QS| Density cutoff [a.u.]:", qs_control%e_cutoff(1)
2396 ELSE
2397 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2398 "QS| Density cutoff [a.u.]:", qs_control%cutoff
2399 IF (qs_control%commensurate_mgrids) &
2400 WRITE (unit=output_unit, fmt="(T2,A)") "QS| Using commensurate multigrids"
2401 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2402 "QS| Multi grid cutoff [a.u.]: 1) grid level", qs_control%e_cutoff(1)
2403 WRITE (unit=output_unit, fmt="(T2,A,I3,A,T71,F10.1)") &
2404 ("QS| ", igrid_level, ") grid level", &
2405 qs_control%e_cutoff(igrid_level), &
2406 igrid_level=2, SIZE(qs_control%e_cutoff))
2407 END IF
2408 IF (qs_control%pao) THEN
2409 WRITE (unit=output_unit, fmt="(T2,A)") "QS| PAO active"
2410 END IF
2411 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2412 "QS| Grid level progression factor:", qs_control%progression_factor
2413 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2414 "QS| Relative density cutoff [a.u.]:", qs_control%relative_cutoff
2415 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2416 "QS| Interaction thresholds: eps_pgf_orb:", &
2417 qs_control%eps_pgf_orb, &
2418 "QS| eps_filter_matrix:", &
2419 qs_control%eps_filter_matrix, &
2420 "QS| eps_core_charge:", &
2421 qs_control%eps_core_charge, &
2422 "QS| eps_rho_gspace:", &
2423 qs_control%eps_rho_gspace, &
2424 "QS| eps_rho_rspace:", &
2425 qs_control%eps_rho_rspace, &
2426 "QS| eps_gvg_rspace:", &
2427 qs_control%eps_gvg_rspace, &
2428 "QS| eps_ppl:", &
2429 qs_control%eps_ppl, &
2430 "QS| eps_ppnl:", &
2431 qs_control%eps_ppnl
2432 IF (qs_control%gapw) THEN
2433 SELECT CASE (qs_control%gapw_control%basis_1c)
2434 CASE (gapw_1c_orb)
2435 WRITE (unit=output_unit, fmt="(T2,A)") &
2436 "QS| GAPW| One center basis from orbital basis primitives"
2437 CASE (gapw_1c_small)
2438 WRITE (unit=output_unit, fmt="(T2,A)") &
2439 "QS| GAPW| One center basis extended with primitives (small:s)"
2440 CASE (gapw_1c_medium)
2441 WRITE (unit=output_unit, fmt="(T2,A)") &
2442 "QS| GAPW| One center basis extended with primitives (medium:sp)"
2443 CASE (gapw_1c_large)
2444 WRITE (unit=output_unit, fmt="(T2,A)") &
2445 "QS| GAPW| One center basis extended with primitives (large:spd)"
2446 CASE (gapw_1c_very_large)
2447 WRITE (unit=output_unit, fmt="(T2,A)") &
2448 "QS| GAPW| One center basis extended with primitives (very large:spdf)"
2449 CASE DEFAULT
2450 cpabort("basis_1c incorrect")
2451 END SELECT
2452 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2453 "QS| GAPW| eps_fit:", &
2454 qs_control%gapw_control%eps_fit, &
2455 "QS| GAPW| eps_iso:", &
2456 qs_control%gapw_control%eps_iso, &
2457 "QS| GAPW| eps_svd:", &
2458 qs_control%gapw_control%eps_svd, &
2459 "QS| GAPW| eps_cpc:", &
2460 qs_control%gapw_control%eps_cpc
2461 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2462 "QS| GAPW| atom-r-grid: quadrature:", &
2463 adjustr(quadrature)
2464 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2465 "QS| GAPW| atom-s-grid: max l :", &
2466 qs_control%gapw_control%lmax_sphere, &
2467 "QS| GAPW| max_l_rho0 :", &
2468 qs_control%gapw_control%lmax_rho0
2469 IF (qs_control%gapw_control%non_paw_atoms) THEN
2470 WRITE (unit=output_unit, fmt="(T2,A)") &
2471 "QS| GAPW| At least one kind is NOT PAW, i.e. it has only soft AO "
2472 END IF
2473 IF (qs_control%gapw_control%nopaw_as_gpw) THEN
2474 WRITE (unit=output_unit, fmt="(T2,A)") &
2475 "QS| GAPW| The NOT PAW atoms are treated fully GPW"
2476 END IF
2477 END IF
2478 IF (qs_control%gapw_xc) THEN
2479 SELECT CASE (qs_control%gapw_control%basis_1c)
2480 CASE (gapw_1c_orb)
2481 WRITE (unit=output_unit, fmt="(T2,A)") &
2482 "QS| GAPW_XC| One center basis from orbital basis primitives"
2483 CASE (gapw_1c_small)
2484 WRITE (unit=output_unit, fmt="(T2,A)") &
2485 "QS| GAPW_XC| One center basis extended with primitives (small:s)"
2486 CASE (gapw_1c_medium)
2487 WRITE (unit=output_unit, fmt="(T2,A)") &
2488 "QS| GAPW_XC| One center basis extended with primitives (medium:sp)"
2489 CASE (gapw_1c_large)
2490 WRITE (unit=output_unit, fmt="(T2,A)") &
2491 "QS| GAPW_XC| One center basis extended with primitives (large:spd)"
2492 CASE (gapw_1c_very_large)
2493 WRITE (unit=output_unit, fmt="(T2,A)") &
2494 "QS| GAPW_XC| One center basis extended with primitives (very large:spdf)"
2495 CASE DEFAULT
2496 cpabort("basis_1c incorrect")
2497 END SELECT
2498 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2499 "QS| GAPW_XC| eps_fit:", &
2500 qs_control%gapw_control%eps_fit, &
2501 "QS| GAPW_XC| eps_iso:", &
2502 qs_control%gapw_control%eps_iso, &
2503 "QS| GAPW_XC| eps_svd:", &
2504 qs_control%gapw_control%eps_svd
2505 WRITE (unit=output_unit, fmt="(T2,A,T55,A30)") &
2506 "QS| GAPW_XC|atom-r-grid: quadrature:", &
2507 enum_i2c(enum, qs_control%gapw_control%quadrature)
2508 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2509 "QS| GAPW_XC| atom-s-grid: max l :", &
2510 qs_control%gapw_control%lmax_sphere
2511 END IF
2512 IF (qs_control%mulliken_restraint) THEN
2513 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2514 "QS| Mulliken restraint target", qs_control%mulliken_restraint_control%target
2515 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2516 "QS| Mulliken restraint strength", qs_control%mulliken_restraint_control%strength
2517 WRITE (unit=output_unit, fmt="(T2,A,T73,I8)") &
2518 "QS| Mulliken restraint atoms: ", qs_control%mulliken_restraint_control%natoms
2519 WRITE (unit=output_unit, fmt="(5I8)") qs_control%mulliken_restraint_control%atoms
2520 END IF
2521 IF (qs_control%ddapc_restraint) THEN
2522 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2523 ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
2524 IF (SIZE(qs_control%ddapc_restraint_control) .GT. 1) &
2525 WRITE (unit=output_unit, fmt="(T2,A,T3,I8)") &
2526 "QS| parameters for DDAPC restraint number", i
2527 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2528 "QS| ddapc restraint target", ddapc_restraint_control%target
2529 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2530 "QS| ddapc restraint strength", ddapc_restraint_control%strength
2531 WRITE (unit=output_unit, fmt="(T2,A,T73,I8)") &
2532 "QS| ddapc restraint atoms: ", ddapc_restraint_control%natoms
2533 WRITE (unit=output_unit, fmt="(5I8)") ddapc_restraint_control%atoms
2534 WRITE (unit=output_unit, fmt="(T2,A)") "Coefficients:"
2535 WRITE (unit=output_unit, fmt="(5F6.2)") ddapc_restraint_control%coeff
2536 SELECT CASE (ddapc_restraint_control%functional_form)
2537 CASE (do_ddapc_restraint)
2538 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2539 "QS| ddapc restraint functional form :", "RESTRAINT"
2540 CASE (do_ddapc_constraint)
2541 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2542 "QS| ddapc restraint functional form :", "CONSTRAINT"
2543 CASE DEFAULT
2544 cpabort("Unknown ddapc restraint")
2545 END SELECT
2546 END DO
2547 END IF
2548 IF (qs_control%s2_restraint) THEN
2549 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2550 "QS| s2 restraint target", qs_control%s2_restraint_control%target
2551 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2552 "QS| s2 restraint strength", qs_control%s2_restraint_control%strength
2553 SELECT CASE (qs_control%s2_restraint_control%functional_form)
2554 CASE (do_s2_restraint)
2555 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2556 "QS| s2 restraint functional form :", "RESTRAINT"
2557 cpabort("Not yet implemented")
2558 CASE (do_s2_constraint)
2559 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2560 "QS| s2 restraint functional form :", "CONSTRAINT"
2561 CASE DEFAULT
2562 cpabort("Unknown ddapc restraint")
2563 END SELECT
2564 END IF
2565 END IF
2566 CALL cp_print_key_finished_output(output_unit, logger, print_section_vals, &
2567 "DFT_CONTROL_PARAMETERS")
2568
2569 CALL timestop(handle)
2570
2571 END SUBROUTINE write_qs_control
2572
2573! **************************************************************************************************
2574!> \brief reads the input parameters needed for ddapc.
2575!> \param qs_control ...
2576!> \param qs_section ...
2577!> \param ddapc_restraint_section ...
2578!> \author fschiff
2579!> \note
2580!> either reads DFT%QS%DDAPC_RESTRAINT or PROPERTIES%ET_coupling
2581!> if(qs_section is present the DFT part is read, if ddapc_restraint_section
2582!> is present ET_COUPLING is read. Avoid having both!!!
2583! **************************************************************************************************
2584 SUBROUTINE read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
2585
2586 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
2587 TYPE(section_vals_type), OPTIONAL, POINTER :: qs_section, ddapc_restraint_section
2588
2589 INTEGER :: i, j, jj, k, n_rep
2590 INTEGER, DIMENSION(:), POINTER :: tmplist
2591 REAL(kind=dp), DIMENSION(:), POINTER :: rtmplist
2592 TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
2593 TYPE(section_vals_type), POINTER :: ddapc_section
2594
2595 IF (PRESENT(ddapc_restraint_section)) THEN
2596 IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
2597 IF (SIZE(qs_control%ddapc_restraint_control) .GE. 2) &
2598 cpabort("ET_COUPLING cannot be used in combination with a normal restraint")
2599 ELSE
2600 ddapc_section => ddapc_restraint_section
2601 ALLOCATE (qs_control%ddapc_restraint_control(1))
2602 END IF
2603 END IF
2604
2605 IF (PRESENT(qs_section)) THEN
2606 NULLIFY (ddapc_section)
2607 ddapc_section => section_vals_get_subs_vals(qs_section, &
2608 "DDAPC_RESTRAINT")
2609 END IF
2610
2611 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2612
2613 CALL ddapc_control_create(qs_control%ddapc_restraint_control(i))
2614 ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
2615
2616 CALL section_vals_val_get(ddapc_section, "STRENGTH", i_rep_section=i, &
2617 r_val=ddapc_restraint_control%strength)
2618 CALL section_vals_val_get(ddapc_section, "TARGET", i_rep_section=i, &
2619 r_val=ddapc_restraint_control%target)
2620 CALL section_vals_val_get(ddapc_section, "FUNCTIONAL_FORM", i_rep_section=i, &
2621 i_val=ddapc_restraint_control%functional_form)
2622 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2623 n_rep_val=n_rep)
2624 CALL section_vals_val_get(ddapc_section, "TYPE_OF_DENSITY", i_rep_section=i, &
2625 i_val=ddapc_restraint_control%density_type)
2626
2627 jj = 0
2628 DO k = 1, n_rep
2629 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2630 i_rep_val=k, i_vals=tmplist)
2631 DO j = 1, SIZE(tmplist)
2632 jj = jj + 1
2633 END DO
2634 END DO
2635 IF (jj < 1) cpabort("Need at least 1 atom to use ddapc constraints")
2636 ddapc_restraint_control%natoms = jj
2637 IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
2638 DEALLOCATE (ddapc_restraint_control%atoms)
2639 ALLOCATE (ddapc_restraint_control%atoms(ddapc_restraint_control%natoms))
2640 jj = 0
2641 DO k = 1, n_rep
2642 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2643 i_rep_val=k, i_vals=tmplist)
2644 DO j = 1, SIZE(tmplist)
2645 jj = jj + 1
2646 ddapc_restraint_control%atoms(jj) = tmplist(j)
2647 END DO
2648 END DO
2649
2650 IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
2651 DEALLOCATE (ddapc_restraint_control%coeff)
2652 ALLOCATE (ddapc_restraint_control%coeff(ddapc_restraint_control%natoms))
2653 ddapc_restraint_control%coeff = 1.0_dp
2654
2655 CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
2656 n_rep_val=n_rep)
2657 jj = 0
2658 DO k = 1, n_rep
2659 CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
2660 i_rep_val=k, r_vals=rtmplist)
2661 DO j = 1, SIZE(rtmplist)
2662 jj = jj + 1
2663 IF (jj > ddapc_restraint_control%natoms) &
2664 cpabort("Need the same number of coeff as there are atoms ")
2665 ddapc_restraint_control%coeff(jj) = rtmplist(j)
2666 END DO
2667 END DO
2668 IF (jj < ddapc_restraint_control%natoms .AND. jj .NE. 0) &
2669 cpabort("Need no or the same number of coeff as there are atoms.")
2670 END DO
2671 k = 0
2672 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2673 IF (qs_control%ddapc_restraint_control(i)%functional_form == &
2674 do_ddapc_constraint) k = k + 1
2675 END DO
2676 IF (k == 2) CALL cp_abort(__location__, &
2677 "Only a single constraint possible yet, try to use restraints instead ")
2678
2679 END SUBROUTINE read_ddapc_section
2680
2681! **************************************************************************************************
2682!> \brief ...
2683!> \param dft_control ...
2684!> \param efield_section ...
2685! **************************************************************************************************
2686 SUBROUTINE read_efield_sections(dft_control, efield_section)
2687 TYPE(dft_control_type), POINTER :: dft_control
2688 TYPE(section_vals_type), POINTER :: efield_section
2689
2690 CHARACTER(len=default_path_length) :: file_name
2691 INTEGER :: i, io, j, n, unit_nr
2692 REAL(kind=dp), DIMENSION(:), POINTER :: tmp_vals
2693 TYPE(efield_type), POINTER :: efield
2694 TYPE(section_vals_type), POINTER :: tmp_section
2695
2696 DO i = 1, SIZE(dft_control%efield_fields)
2697 NULLIFY (dft_control%efield_fields(i)%efield)
2698 ALLOCATE (dft_control%efield_fields(i)%efield)
2699 efield => dft_control%efield_fields(i)%efield
2700 NULLIFY (efield%envelop_i_vars, efield%envelop_r_vars)
2701 CALL section_vals_val_get(efield_section, "INTENSITY", i_rep_section=i, &
2702 r_val=efield%strength)
2703
2704 CALL section_vals_val_get(efield_section, "POLARISATION", i_rep_section=i, &
2705 r_vals=tmp_vals)
2706 ALLOCATE (efield%polarisation(SIZE(tmp_vals)))
2707 efield%polarisation = tmp_vals
2708 CALL section_vals_val_get(efield_section, "PHASE", i_rep_section=i, &
2709 r_val=efield%phase_offset)
2710 CALL section_vals_val_get(efield_section, "ENVELOP", i_rep_section=i, &
2711 i_val=efield%envelop_id)
2712 CALL section_vals_val_get(efield_section, "WAVELENGTH", i_rep_section=i, &
2713 r_val=efield%wavelength)
2714 CALL section_vals_val_get(efield_section, "VEC_POT_INITIAL", i_rep_section=i, &
2715 r_vals=tmp_vals)
2716 efield%vec_pot_initial = tmp_vals
2717
2718 IF (efield%envelop_id == constant_env) THEN
2719 ALLOCATE (efield%envelop_i_vars(2))
2720 tmp_section => section_vals_get_subs_vals(efield_section, "CONSTANT_ENV", i_rep_section=i)
2721 CALL section_vals_val_get(tmp_section, "START_STEP", &
2722 i_val=efield%envelop_i_vars(1))
2723 CALL section_vals_val_get(tmp_section, "END_STEP", &
2724 i_val=efield%envelop_i_vars(2))
2725 ELSE IF (efield%envelop_id == gaussian_env) THEN
2726 ALLOCATE (efield%envelop_r_vars(2))
2727 tmp_section => section_vals_get_subs_vals(efield_section, "GAUSSIAN_ENV", i_rep_section=i)
2728 CALL section_vals_val_get(tmp_section, "T0", &
2729 r_val=efield%envelop_r_vars(1))
2730 CALL section_vals_val_get(tmp_section, "SIGMA", &
2731 r_val=efield%envelop_r_vars(2))
2732 ELSE IF (efield%envelop_id == ramp_env) THEN
2733 ALLOCATE (efield%envelop_i_vars(4))
2734 tmp_section => section_vals_get_subs_vals(efield_section, "RAMP_ENV", i_rep_section=i)
2735 CALL section_vals_val_get(tmp_section, "START_STEP_IN", &
2736 i_val=efield%envelop_i_vars(1))
2737 CALL section_vals_val_get(tmp_section, "END_STEP_IN", &
2738 i_val=efield%envelop_i_vars(2))
2739 CALL section_vals_val_get(tmp_section, "START_STEP_OUT", &
2740 i_val=efield%envelop_i_vars(3))
2741 CALL section_vals_val_get(tmp_section, "END_STEP_OUT", &
2742 i_val=efield%envelop_i_vars(4))
2743 ELSE IF (efield%envelop_id == custom_env) THEN
2744 tmp_section => section_vals_get_subs_vals(efield_section, "CUSTOM_ENV", i_rep_section=i)
2745 CALL section_vals_val_get(tmp_section, "EFIELD_FILE_NAME", c_val=file_name)
2746 CALL open_file(file_name=trim(file_name), file_action="READ", file_status="OLD", unit_number=unit_nr)
2747 !Determine the number of lines in file
2748 n = 0
2749 DO WHILE (.true.)
2750 READ (unit_nr, *, iostat=io)
2751 IF (io /= 0) EXIT
2752 n = n + 1
2753 END DO
2754 rewind(unit_nr)
2755 ALLOCATE (efield%envelop_r_vars(n + 1))
2756 !Store the timestep of the list in the first entry of the r_vars
2757 CALL section_vals_val_get(tmp_section, "TIMESTEP", r_val=efield%envelop_r_vars(1))
2758 !Read the file
2759 DO j = 2, n + 1
2760 READ (unit_nr, *) efield%envelop_r_vars(j)
2761 efield%envelop_r_vars(j) = cp_unit_to_cp2k(efield%envelop_r_vars(j), "volt/m")
2762 END DO
2763 CALL close_file(unit_nr)
2764 END IF
2765 END DO
2766 END SUBROUTINE read_efield_sections
2767
2768! **************************************************************************************************
2769!> \brief reads the input parameters needed real time propagation
2770!> \param dft_control ...
2771!> \param rtp_section ...
2772!> \author fschiff
2773! **************************************************************************************************
2774 SUBROUTINE read_rtp_section(dft_control, rtp_section)
2775
2776 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
2777 TYPE(section_vals_type), POINTER :: rtp_section
2778
2779 INTEGER, DIMENSION(:), POINTER :: tmp
2780 LOGICAL :: is_present
2781 TYPE(section_vals_type), POINTER :: proj_mo_section
2782
2783 ALLOCATE (dft_control%rtp_control)
2784 CALL section_vals_val_get(rtp_section, "MAX_ITER", &
2785 i_val=dft_control%rtp_control%max_iter)
2786 CALL section_vals_val_get(rtp_section, "MAT_EXP", &
2787 i_val=dft_control%rtp_control%mat_exp)
2788 CALL section_vals_val_get(rtp_section, "ASPC_ORDER", &
2789 i_val=dft_control%rtp_control%aspc_order)
2790 CALL section_vals_val_get(rtp_section, "EXP_ACCURACY", &
2791 r_val=dft_control%rtp_control%eps_exp)
2792 CALL section_vals_val_get(rtp_section, "RTBSE%_SECTION_PARAMETERS_", &
2793 i_val=dft_control%rtp_control%rtp_method)
2794 CALL section_vals_val_get(rtp_section, "RTBSE%RTBSE_HAMILTONIAN", &
2795 i_val=dft_control%rtp_control%rtbse_ham)
2796 CALL section_vals_val_get(rtp_section, "PROPAGATOR", &
2797 i_val=dft_control%rtp_control%propagator)
2798 CALL section_vals_val_get(rtp_section, "EPS_ITER", &
2799 r_val=dft_control%rtp_control%eps_ener)
2800 CALL section_vals_val_get(rtp_section, "INITIAL_WFN", &
2801 i_val=dft_control%rtp_control%initial_wfn)
2802 CALL section_vals_val_get(rtp_section, "HFX_BALANCE_IN_CORE", &
2803 l_val=dft_control%rtp_control%hfx_redistribute)
2804 CALL section_vals_val_get(rtp_section, "APPLY_WFN_MIX_INIT_RESTART", &
2805 l_val=dft_control%rtp_control%apply_wfn_mix_init_restart)
2806 CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE", &
2807 l_val=dft_control%rtp_control%apply_delta_pulse)
2808 CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE_MAG", &
2809 l_val=dft_control%rtp_control%apply_delta_pulse_mag)
2810 CALL section_vals_val_get(rtp_section, "VELOCITY_GAUGE", &
2811 l_val=dft_control%rtp_control%velocity_gauge)
2812 CALL section_vals_val_get(rtp_section, "VG_COM_NL", &
2813 l_val=dft_control%rtp_control%nl_gauge_transform)
2814 CALL section_vals_val_get(rtp_section, "PERIODIC", &
2815 l_val=dft_control%rtp_control%periodic)
2816 CALL section_vals_val_get(rtp_section, "DENSITY_PROPAGATION", &
2817 l_val=dft_control%rtp_control%linear_scaling)
2818 CALL section_vals_val_get(rtp_section, "MCWEENY_MAX_ITER", &
2819 i_val=dft_control%rtp_control%mcweeny_max_iter)
2820 CALL section_vals_val_get(rtp_section, "ACCURACY_REFINEMENT", &
2821 i_val=dft_control%rtp_control%acc_ref)
2822 CALL section_vals_val_get(rtp_section, "MCWEENY_EPS", &
2823 r_val=dft_control%rtp_control%mcweeny_eps)
2824 CALL section_vals_val_get(rtp_section, "DELTA_PULSE_SCALE", &
2825 r_val=dft_control%rtp_control%delta_pulse_scale)
2826 CALL section_vals_val_get(rtp_section, "DELTA_PULSE_DIRECTION", &
2827 i_vals=tmp)
2828 dft_control%rtp_control%delta_pulse_direction = tmp
2829 CALL section_vals_val_get(rtp_section, "SC_CHECK_START", &
2830 i_val=dft_control%rtp_control%sc_check_start)
2831 proj_mo_section => section_vals_get_subs_vals(rtp_section, "PRINT%PROJECTION_MO")
2832 CALL section_vals_get(proj_mo_section, explicit=is_present)
2833 IF (is_present) THEN
2834 IF (dft_control%rtp_control%linear_scaling) &
2835 CALL cp_abort(__location__, &
2836 "You have defined a time dependent projection of mos, but "// &
2837 "only the density matrix is propagated (DENSITY_PROPAGATION "// &
2838 ".TRUE.). Please either use MO-based real time DFT or do not "// &
2839 "define any PRINT%PROJECTION_MO section")
2840 dft_control%rtp_control%is_proj_mo = .true.
2841 ELSE
2842 dft_control%rtp_control%is_proj_mo = .false.
2843 END IF
2844
2845 END SUBROUTINE read_rtp_section
2846
2847! **************************************************************************************************
2848!> \brief Parses the BLOCK_LIST keywords from the ADMM section
2849!> \param admm_control ...
2850!> \param dft_section ...
2851! **************************************************************************************************
2852 SUBROUTINE read_admm_block_list(admm_control, dft_section)
2853 TYPE(admm_control_type), POINTER :: admm_control
2854 TYPE(section_vals_type), POINTER :: dft_section
2855
2856 INTEGER :: irep, list_size, n_rep
2857 INTEGER, DIMENSION(:), POINTER :: tmplist
2858
2859 NULLIFY (tmplist)
2860
2861 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
2862 n_rep_val=n_rep)
2863
2864 ALLOCATE (admm_control%blocks(n_rep))
2865
2866 DO irep = 1, n_rep
2867 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
2868 i_rep_val=irep, i_vals=tmplist)
2869 list_size = SIZE(tmplist)
2870 ALLOCATE (admm_control%blocks(irep)%list(list_size))
2871 admm_control%blocks(irep)%list(:) = tmplist(:)
2872 END DO
2873
2874 END SUBROUTINE read_admm_block_list
2875
2876! **************************************************************************************************
2877!> \brief ...
2878!> \param dft_control ...
2879!> \param hairy_probes_section ...
2880!> \param
2881!> \param
2882! **************************************************************************************************
2883 SUBROUTINE read_hairy_probes_sections(dft_control, hairy_probes_section)
2884 TYPE(dft_control_type), POINTER :: dft_control
2885 TYPE(section_vals_type), POINTER :: hairy_probes_section
2886
2887 INTEGER :: i, j, jj, kk, n_rep
2888 INTEGER, DIMENSION(:), POINTER :: tmplist
2889
2890 DO i = 1, SIZE(dft_control%probe)
2891 NULLIFY (dft_control%probe(i)%atom_ids)
2892
2893 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, n_rep_val=n_rep)
2894 jj = 0
2895 DO kk = 1, n_rep
2896 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, i_rep_val=kk, i_vals=tmplist)
2897 jj = jj + SIZE(tmplist)
2898 END DO
2899
2900 dft_control%probe(i)%natoms = jj
2901 IF (dft_control%probe(i)%natoms < 1) &
2902 cpabort("Need at least 1 atom to use hair probes formalism")
2903 ALLOCATE (dft_control%probe(i)%atom_ids(dft_control%probe(i)%natoms))
2904
2905 jj = 0
2906 DO kk = 1, n_rep
2907 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, i_rep_val=kk, i_vals=tmplist)
2908 DO j = 1, SIZE(tmplist)
2909 jj = jj + 1
2910 dft_control%probe(i)%atom_ids(jj) = tmplist(j)
2911 END DO
2912 END DO
2913
2914 CALL section_vals_val_get(hairy_probes_section, "MU", i_rep_section=i, r_val=dft_control%probe(i)%mu)
2915
2916 CALL section_vals_val_get(hairy_probes_section, "T", i_rep_section=i, r_val=dft_control%probe(i)%T)
2917
2918 CALL section_vals_val_get(hairy_probes_section, "ALPHA", i_rep_section=i, r_val=dft_control%probe(i)%alpha)
2919
2920 CALL section_vals_val_get(hairy_probes_section, "eps_hp", i_rep_section=i, r_val=dft_control%probe(i)%eps_hp)
2921 END DO
2922
2923 END SUBROUTINE read_hairy_probes_sections
2924! **************************************************************************************************
2925
2926END 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:813
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition cp_control_types.F:1210
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition cp_control_types.F:1239
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition cp_control_types.F:746
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition cp_control_types.F:1186
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:2340
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:1651
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:2157
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:1878
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:2585
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:308
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:119
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:855
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:870
input_constants::do_s2_restraint
integer, parameter, public do_s2_restraint
Definition input_constants.F:761
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:855
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:761
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:855
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:721
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:855
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:864
input_constants::ramp_env
integer, parameter, public ramp_env
Definition input_constants.F:939
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:870
input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:885
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:628
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:939
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:1193
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:870
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:885
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:864
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:864
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:870
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:870
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:870
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:855
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:870
input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:885
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:870
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:870
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:628
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:885
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:864
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:855
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1189
input_constants::gaussian_env
integer, parameter, public gaussian_env
Definition input_constants.F:939
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1193
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:628
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:701
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1193
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:855
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:939
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:721
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:1193
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:885
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1189
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:882
input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:885
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:882
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:870
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:339
cp_control_types::ddapc_restraint_type
Definition cp_control_types.F:310
cp_control_types::dft_control_type
Definition cp_control_types.F:599
cp_control_types::efield_type
Definition cp_control_types.F:268
cp_control_types::qs_control_type
Definition cp_control_types.F:377
cp_control_types::rixs_control_type
Definition cp_control_types.F:587
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:488
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