Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief checks the input and perform some automatic "magic" on it
10 : !> \par History
11 : !> 01.2006 created [fawzi]
12 : !> \author fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_check
15 : USE cp_log_handling, ONLY: cp_to_string
16 : USE cp_parser_types, ONLY: cp_parser_type,&
17 : parser_create,&
18 : parser_release
19 : USE cp_units, ONLY: cp_unit_set_create,&
20 : cp_unit_set_release,&
21 : cp_unit_set_type
22 : USE input_constants, ONLY: &
23 : do_qs, do_region_global, do_thermo_al, do_thermo_csvr, do_thermo_gle, do_thermo_nose, &
24 : do_thermo_same_as_part, mimic_run, negf_run, npt_f_ensemble, npt_i_ensemble, &
25 : npt_ia_ensemble, vdw_nl_LMKLL, xc_funct_b3lyp, xc_funct_beefvdw, xc_funct_blyp, &
26 : xc_funct_bp, xc_funct_hcth120, xc_funct_no_shortcut, xc_funct_olyp, xc_funct_pade, &
27 : xc_funct_pbe, xc_funct_pbe0, xc_funct_tpss, xc_funct_xwpbe, xc_none, xc_vdw_fun_nonloc
28 : USE input_keyword_types, ONLY: keyword_type
29 : USE input_parsing, ONLY: section_vals_parse
30 : USE input_section_types, ONLY: &
31 : section_type, section_vals_create, section_vals_get, section_vals_get_subs_vals, &
32 : section_vals_get_subs_vals2, section_vals_get_subs_vals3, section_vals_release, &
33 : section_vals_remove_values, section_vals_set_subs_vals, section_vals_type, &
34 : section_vals_val_get, section_vals_val_set, section_vals_val_unset
35 : USE input_val_types, ONLY: logical_t
36 : USE kinds, ONLY: default_path_length,&
37 : default_string_length,&
38 : dp
39 : USE memory_utilities, ONLY: reallocate
40 : USE message_passing, ONLY: mp_para_env_type
41 : USE xc_input_constants, ONLY: do_vwn5
42 : #include "./base/base_uses.f90"
43 :
44 : IMPLICIT NONE
45 : PRIVATE
46 :
47 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
48 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_check'
49 :
50 : PUBLIC :: check_cp2k_input, xc_functionals_expand, remove_restart_info
51 :
52 : CONTAINS
53 :
54 : ! **************************************************************************************************
55 : !> \brief performs further checks on an input that parsed successfully
56 : !> \param input_declaration ...
57 : !> \param input_file the parsed input
58 : !> \param para_env ...
59 : !> \param output_unit ...
60 : !> \author fawzi
61 : !> \note
62 : !> at the moment does nothing
63 : ! **************************************************************************************************
64 84668 : SUBROUTINE check_cp2k_input(input_declaration, input_file, para_env, output_unit)
65 : TYPE(section_type), POINTER :: input_declaration
66 : TYPE(section_vals_type), POINTER :: input_file
67 : TYPE(mp_para_env_type), POINTER :: para_env
68 : INTEGER, INTENT(IN), OPTIONAL :: output_unit
69 :
70 : CHARACTER(len=*), PARAMETER :: routineN = 'check_cp2k_input'
71 :
72 : INTEGER :: force_eval_method, handle, iforce_eval, &
73 : nforce_eval, run_type
74 : LOGICAL :: apply_ext_potential, do_center, &
75 : explicit, explicit_embed, explicit_mix
76 : TYPE(section_vals_type), POINTER :: section, section1, section2, section3, &
77 : section4, sections
78 :
79 21167 : CALL timeset(routineN, handle)
80 21167 : CPASSERT(ASSOCIATED(input_file))
81 21167 : CPASSERT(input_file%ref_count > 0)
82 : ! ext_restart
83 21167 : IF (PRESENT(output_unit)) THEN
84 21167 : CALL handle_ext_restart(input_declaration, input_file, para_env, output_unit)
85 : END IF
86 :
87 : ! checks on force_eval section
88 21167 : sections => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
89 21167 : CALL section_vals_get(sections, n_repetition=nforce_eval)
90 :
91 : ! multiple force_eval only if present RESPA, or MIXED or EMBED calculation is performed
92 21167 : section2 => section_vals_get_subs_vals(input_file, "MOTION%MD%RESPA")
93 21167 : CALL section_vals_get(section2, explicit=explicit)
94 41770 : DO iforce_eval = 1, nforce_eval
95 : section3 => section_vals_get_subs_vals(sections, "MIXED", &
96 20869 : i_rep_section=iforce_eval)
97 20869 : CALL section_vals_get(section3, explicit=explicit_mix)
98 41770 : IF (explicit_mix) EXIT
99 : END DO
100 42384 : DO iforce_eval = 1, nforce_eval
101 : section4 => section_vals_get_subs_vals(sections, "EMBED", &
102 21265 : i_rep_section=iforce_eval)
103 21265 : CALL section_vals_get(section4, explicit=explicit_embed)
104 42384 : IF (explicit_embed) EXIT
105 : END DO
106 : ! also allow multiple force_eval for NEGF run
107 21167 : CALL section_vals_val_get(input_file, "GLOBAL%RUN_TYPE", i_val=run_type)
108 :
109 21167 : IF (((explicit .AND. (nforce_eval == 1)) .OR. (.NOT. explicit .AND. (nforce_eval > 1))) .AND. run_type /= negf_run) THEN
110 314 : IF ((explicit_mix .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_mix .AND. (nforce_eval > 1))) THEN
111 48 : IF ((explicit_embed .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_embed .AND. (nforce_eval > 1))) THEN
112 : CALL cp_abort(__LOCATION__, &
113 : "Error multiple force_env without RESPA or MIXED or EMBED, or RESPA with one single "// &
114 0 : "or MIXED with only two force_env section.")
115 : END IF
116 : END IF
117 : END IF
118 42624 : DO iforce_eval = 1, nforce_eval
119 21457 : section => section_vals_get_subs_vals3(sections, "DFT", i_rep_section=iforce_eval)
120 : ! xc: expand and fix default for tddfpt
121 21457 : section1 => section_vals_get_subs_vals(section, "XC")
122 21457 : section2 => section_vals_get_subs_vals(section, "XC%XC_FUNCTIONAL")
123 21457 : CALL xc_functionals_expand(section2, section1)
124 21457 : section1 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL")
125 21457 : section2 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL%XC_FUNCTIONAL")
126 21457 : CALL xc_functionals_expand(section2, section1)
127 21457 : section1 => section_vals_get_subs_vals(sections, "PROPERTIES%RIXS%XAS_TDP%KERNEL")
128 21457 : section2 => section_vals_get_subs_vals(sections, "PROPERTIES%RIXS%XAS_TDP%KERNEL%XC_FUNCTIONAL")
129 21457 : CALL xc_functionals_expand(section2, section1)
130 21457 : section1 => section_vals_get_subs_vals(section, "ACTIVE_SPACE%XC")
131 21457 : section2 => section_vals_get_subs_vals(section, "ACTIVE_SPACE%XC%XC_FUNCTIONAL")
132 42624 : CALL xc_functionals_expand(section2, section1)
133 : END DO
134 :
135 : ! additional checks for a MiMiC run
136 21167 : IF (run_type == mimic_run) THEN
137 : ! disable CENTER_COORDINATES
138 : CALL section_vals_val_get(sections, "SUBSYS%TOPOLOGY%CENTER_COORDINATES%_SECTION_PARAMETERS_", &
139 0 : l_val=do_center)
140 0 : IF (do_center) THEN
141 : CALL section_vals_val_set(sections, &
142 : "SUBSYS%TOPOLOGY%CENTER_COORDINATES%_SECTION_PARAMETERS_", &
143 0 : l_val=.FALSE.)
144 0 : CPWARN("Turning off CENTER_COORDINATES for a MiMiC run.")
145 : END IF
146 :
147 : ! do not allow the use of external potential
148 0 : section => section_vals_get_subs_vals(sections, "DFT%EXTERNAL_POTENTIAL")
149 0 : CALL section_vals_get(section, explicit=apply_ext_potential)
150 0 : IF (apply_ext_potential) THEN
151 0 : CPABORT("The EXTERNAL_POTENTIAL section is not allowed for the MiMiC runtype.")
152 : END IF
153 :
154 : ! force eval methods supported with MiMiC
155 0 : CALL section_vals_val_get(sections, "METHOD", i_val=force_eval_method)
156 0 : IF (force_eval_method /= do_qs) THEN
157 0 : CPABORT("At the moment, only Quickstep method is supported with MiMiC.")
158 : END IF
159 : END IF
160 :
161 21167 : CALL timestop(handle)
162 21167 : END SUBROUTINE check_cp2k_input
163 :
164 : ! **************************************************************************************************
165 : !> \brief expand a shortcutted functional section
166 : !> \param functionals the functional section to expand
167 : !> \param xc_section ...
168 : !> \author fawzi
169 : ! **************************************************************************************************
170 88504 : SUBROUTINE xc_functionals_expand(functionals, xc_section)
171 : TYPE(section_vals_type), POINTER :: functionals, xc_section
172 :
173 : CHARACTER(LEN=512) :: wrn_msg
174 : INTEGER :: ifun, nfun, shortcut
175 : TYPE(section_vals_type), POINTER :: xc_fun
176 :
177 : CALL section_vals_val_get(functionals, "_SECTION_PARAMETERS_", &
178 88504 : i_val=shortcut)
179 :
180 88504 : ifun = 0
181 88504 : nfun = 0
182 9955 : DO
183 98459 : ifun = ifun + 1
184 98459 : xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
185 98459 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
186 9955 : nfun = nfun + 1
187 : END DO
188 : !
189 88504 : IF (shortcut /= xc_funct_no_shortcut .AND. shortcut /= xc_none .AND. nfun > 0) THEN
190 : WRITE (wrn_msg, '(A)') "User requested a shortcut while defining an explicit XC functional. "// &
191 102 : "This is not recommended as it could lead to spurious behaviour. Please check input parameters."
192 102 : CPWARN(wrn_msg)
193 : END IF
194 :
195 334 : SELECT CASE (shortcut)
196 : CASE (xc_funct_no_shortcut, xc_none)
197 : ! nothing to expand
198 : CASE (xc_funct_pbe0)
199 : CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
200 334 : l_val=.TRUE.)
201 : CALL section_vals_val_set(functionals, "PBE%SCALE_X", &
202 334 : r_val=0.75_dp)
203 : CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
204 334 : r_val=1.0_dp)
205 : ! Hartree Fock Exact Exchange
206 : CALL section_vals_val_set(xc_section, "HF%FRACTION", &
207 334 : r_val=0.25_dp)
208 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
209 334 : i_val=xc_funct_no_shortcut)
210 : CASE (xc_funct_beefvdw)
211 : CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", & !40% PBEc
212 2 : l_val=.TRUE.)
213 : CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
214 2 : r_val=0.3998335231_dp)
215 : CALL section_vals_val_set(functionals, "PBE%SCALE_X", & !no PBEx
216 2 : r_val=0.0000000000_dp)
217 :
218 : !PW92 correlation functional from libxc is required.
219 : !The cp2k-native PW92 gives disagreeing results (in the 0.01E_H
220 : !decimal) and yields inconsistent forces in a DEBUG run.
221 : !(rk, 6.3.2014)
222 : CALL section_vals_val_set(functionals, "LDA_C_PW%_SECTION_PARAMETERS_", & !60%LDA
223 2 : l_val=.TRUE.)
224 : CALL section_vals_val_set(functionals, "LDA_C_PW%SCALE", &
225 2 : r_val=0.6001664769_dp)
226 :
227 : CALL section_vals_val_set(functionals, "BEEF%_SECTION_PARAMETERS_", & !BEEF exchange
228 2 : l_val=.TRUE.)
229 :
230 : !NONLOCAL, LMKLL.
231 : CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%DISPERSION_FUNCTIONAL", &
232 2 : i_val=xc_vdw_fun_nonloc)
233 : CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%NON_LOCAL%TYPE", &
234 2 : i_val=vdw_nl_LMKLL)
235 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
236 2 : i_val=xc_funct_no_shortcut)
237 : CASE (xc_funct_b3lyp)
238 : CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
239 40 : l_val=.TRUE.)
240 : CALL section_vals_val_set(functionals, "BECKE88%SCALE_X", &
241 40 : r_val=0.72_dp)
242 : CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
243 40 : l_val=.TRUE.)
244 : CALL section_vals_val_set(functionals, "LYP%SCALE_C", &
245 40 : r_val=0.81_dp)
246 : CALL section_vals_val_set(functionals, "VWN%_SECTION_PARAMETERS_", &
247 40 : l_val=.TRUE.)
248 : CALL section_vals_val_set(functionals, "VWN%FUNCTIONAL_TYPE", &
249 40 : i_val=do_vwn5)
250 : CALL section_vals_val_set(functionals, "VWN%SCALE_C", &
251 40 : r_val=0.19_dp)
252 : CALL section_vals_val_set(functionals, "XALPHA%_SECTION_PARAMETERS_", &
253 40 : l_val=.TRUE.)
254 : CALL section_vals_val_set(functionals, "XALPHA%SCALE_X", &
255 40 : r_val=0.08_dp)
256 : ! Hartree Fock Exact Exchange
257 : CALL section_vals_val_set(xc_section, "HF%FRACTION", &
258 40 : r_val=0.20_dp)
259 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
260 40 : i_val=xc_funct_no_shortcut)
261 : CASE (xc_funct_blyp)
262 : CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
263 458 : l_val=.TRUE.)
264 : CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
265 458 : l_val=.TRUE.)
266 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
267 458 : i_val=xc_funct_no_shortcut)
268 : CASE (xc_funct_bp)
269 : CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
270 14 : l_val=.TRUE.)
271 : CALL section_vals_val_set(functionals, "P86C%_SECTION_PARAMETERS_", &
272 14 : l_val=.TRUE.)
273 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
274 14 : i_val=xc_funct_no_shortcut)
275 : CASE (xc_funct_pade)
276 : CALL section_vals_val_set(functionals, "PADE%_SECTION_PARAMETERS_", &
277 2183 : l_val=.TRUE.)
278 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
279 2183 : i_val=xc_funct_no_shortcut)
280 : CASE (xc_funct_pbe)
281 : CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
282 2090 : l_val=.TRUE.)
283 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
284 2090 : i_val=xc_funct_no_shortcut)
285 : CASE (xc_funct_xwpbe)
286 : CALL section_vals_val_set(functionals, "XWPBE%_SECTION_PARAMETERS_", &
287 0 : l_val=.TRUE.)
288 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
289 0 : i_val=xc_funct_no_shortcut)
290 : CASE (xc_funct_tpss)
291 : CALL section_vals_val_set(functionals, "TPSS%_SECTION_PARAMETERS_", &
292 90 : l_val=.TRUE.)
293 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
294 90 : i_val=xc_funct_no_shortcut)
295 : CASE (xc_funct_olyp)
296 : CALL section_vals_val_set(functionals, "OPTX%_SECTION_PARAMETERS_", &
297 6 : l_val=.TRUE.)
298 : CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
299 6 : l_val=.TRUE.)
300 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
301 6 : i_val=xc_funct_no_shortcut)
302 : CASE (xc_funct_hcth120)
303 : CALL section_vals_val_set(functionals, "HCTH%_SECTION_PARAMETERS_", &
304 14 : l_val=.TRUE.)
305 : CALL section_vals_val_set(functionals, "HCTH%PARAMETER_SET", &
306 14 : i_val=120)
307 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
308 14 : i_val=xc_funct_no_shortcut)
309 : CASE default
310 88504 : CPABORT("unknown shortcut "//TRIM(ADJUSTL(cp_to_string(shortcut))))
311 : END SELECT
312 88504 : END SUBROUTINE xc_functionals_expand
313 :
314 : ! **************************************************************************************************
315 : !> \brief Replaces the requested sections in the input with those found
316 : !> in the external restart (EXT_RESTART%RESTART_FILE_NAME).
317 : !> \param input_declaration ...
318 : !> \param input_file the input file to initialize
319 : !> \param para_env ...
320 : !> \param output_unit ...
321 : !> \author fawzi
322 : ! **************************************************************************************************
323 21167 : SUBROUTINE handle_ext_restart(input_declaration, input_file, para_env, output_unit)
324 : TYPE(section_type), POINTER :: input_declaration
325 : TYPE(section_vals_type), POINTER :: input_file
326 : TYPE(mp_para_env_type), POINTER :: para_env
327 : INTEGER, INTENT(IN) :: output_unit
328 :
329 : CHARACTER(len=*), PARAMETER :: routineN = 'handle_ext_restart'
330 :
331 : CHARACTER(default_path_length) :: r_file_path
332 : INTEGER :: handle
333 : TYPE(section_vals_type), POINTER :: r_section
334 :
335 21167 : CALL timeset(routineN, handle)
336 : ! Handle restart file
337 21167 : r_section => section_vals_get_subs_vals(input_file, "EXT_RESTART")
338 21167 : CALL section_vals_val_get(r_section, "RESTART_FILE_NAME", c_val=r_file_path)
339 :
340 21167 : IF (r_file_path /= " ") THEN
341 : BLOCK
342 : CHARACTER(default_path_length) :: binary_restart_file
343 : CHARACTER(default_string_length) :: path
344 : CHARACTER(LEN=default_string_length), &
345 216 : DIMENSION(:), POINTER :: restarted_infos
346 : INTEGER :: ensemble, i_rep_val, &
347 : iforce_eval, myi, n_rep_val, &
348 : nforce_eval1, nforce_eval2
349 216 : INTEGER, DIMENSION(:), POINTER :: ivec, iwalkers_status, iwork, &
350 216 : rwalkers_status
351 : LOGICAL :: bsse_check, check, explicit1, explicit2, &
352 : flag, flag2, qmmm_check, subsys_check
353 : REAL(KIND=dp) :: myt
354 216 : REAL(KIND=dp), DIMENSION(:), POINTER :: vec, work
355 : TYPE(section_vals_type), POINTER :: rep_sections, restart_file, &
356 : section, section1, section2, &
357 : sections1, sections2
358 :
359 216 : NULLIFY (restarted_infos, iwalkers_status, rwalkers_status, vec, ivec, work, iwork)
360 216 : CALL section_vals_val_get(r_section, "BINARY_RESTART_FILE_NAME", c_val=binary_restart_file)
361 :
362 : BLOCK
363 : TYPE(cp_parser_type) :: cpparser
364 : TYPE(cp_unit_set_type) :: default_units
365 : ! parse the input
366 216 : NULLIFY (restart_file)
367 216 : CALL section_vals_create(restart_file, input_declaration)
368 216 : CALL parser_create(cpparser, file_name=r_file_path, para_env=para_env)
369 216 : CALL cp_unit_set_create(default_units, "OUTPUT")
370 : CALL section_vals_parse(restart_file, cpparser, root_section=.FALSE., &
371 216 : default_units=default_units)
372 216 : CALL cp_unit_set_release(default_units)
373 3240 : CALL parser_release(cpparser)
374 : END BLOCK
375 :
376 : ! Restart and input files same number of force_env sections
377 216 : sections1 => section_vals_get_subs_vals(restart_file, "FORCE_EVAL")
378 216 : CALL section_vals_get(sections1, n_repetition=nforce_eval1)
379 216 : sections2 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
380 216 : CALL section_vals_get(sections2, n_repetition=nforce_eval2)
381 216 : IF (nforce_eval1 /= nforce_eval2) THEN
382 0 : CPABORT("Restart and input file MUST have the number of force_env sections")
383 : END IF
384 : ! Handle default restarts
385 216 : CALL handle_defaults_restart(r_section)
386 :
387 : ! Real restart of force_evals
388 448 : DO iforce_eval = 1, nforce_eval1
389 : section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", &
390 232 : i_rep_section=iforce_eval)
391 : section2 => section_vals_get_subs_vals3(sections2, "SUBSYS", &
392 232 : i_rep_section=iforce_eval)
393 : ! Some care needs to be handled when treating multiple force_eval
394 : ! Both subsys need to be consistently associated or not
395 : ! Mixed stuff will be rejected for safety reason..
396 232 : subsys_check = (ASSOCIATED(section1) .EQV. ASSOCIATED(section2))
397 232 : IF (subsys_check) THEN
398 232 : IF (ASSOCIATED(section1)) THEN
399 232 : CALL section_vals_val_get(r_section, "RESTART_CELL", l_val=flag)
400 232 : IF (flag) THEN
401 210 : section => section_vals_get_subs_vals(section1, "CELL")
402 210 : CALL section_vals_set_subs_vals(section2, "CELL", section)
403 210 : CALL set_restart_info("CELL", restarted_infos)
404 : END IF
405 :
406 232 : CALL section_vals_val_get(r_section, "RESTART_POS", l_val=flag)
407 232 : IF (flag) THEN
408 220 : section => section_vals_get_subs_vals(section1, "COORD")
409 220 : CALL section_vals_set_subs_vals(section2, "COORD", section)
410 220 : CALL set_restart_info("COORDINATES", restarted_infos)
411 : ! Copy over also the information on the multiple_unit_cell
412 220 : CALL section_vals_val_get(section1, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals=ivec)
413 220 : ALLOCATE (iwork(3))
414 1540 : iwork = ivec
415 220 : CALL section_vals_val_set(section2, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals_ptr=iwork)
416 : END IF
417 :
418 232 : CALL section_vals_val_get(r_section, "RESTART_RANDOMG", l_val=flag)
419 232 : IF (flag) THEN
420 200 : section => section_vals_get_subs_vals(section1, "RNG_INIT")
421 200 : CALL section_vals_set_subs_vals(section2, "RNG_INIT", section)
422 200 : CALL set_restart_info("RANDOM NUMBER GENERATOR", restarted_infos)
423 : END IF
424 :
425 232 : CALL section_vals_val_get(r_section, "RESTART_VEL", l_val=flag)
426 232 : IF (flag) THEN
427 214 : section => section_vals_get_subs_vals(section1, "VELOCITY")
428 214 : CALL section_vals_set_subs_vals(section2, "VELOCITY", section)
429 214 : CALL set_restart_info("VELOCITIES", restarted_infos)
430 : END IF
431 :
432 : ! Core-Shell information "restarted" only when strictly necessary
433 232 : CALL section_vals_val_get(r_section, "RESTART_SHELL_POS", l_val=flag)
434 232 : IF (flag) THEN
435 220 : section => section_vals_get_subs_vals(section1, "SHELL_COORD")
436 220 : CALL section_vals_set_subs_vals(section2, "SHELL_COORD", section)
437 220 : IF (check_restart(section1, section2, "SHELL_COORD")) THEN
438 32 : CALL set_restart_info("SHELL COORDINATES", restarted_infos)
439 : END IF
440 : END IF
441 232 : CALL section_vals_val_get(r_section, "RESTART_CORE_POS", l_val=flag)
442 232 : IF (flag) THEN
443 220 : section => section_vals_get_subs_vals(section1, "CORE_COORD")
444 220 : CALL section_vals_set_subs_vals(section2, "CORE_COORD", section)
445 220 : IF (check_restart(section1, section2, "CORE_COORD")) THEN
446 32 : CALL set_restart_info("CORE COORDINATES", restarted_infos)
447 : END IF
448 : END IF
449 232 : CALL section_vals_val_get(r_section, "RESTART_SHELL_VELOCITY", l_val=flag)
450 232 : IF (flag) THEN
451 220 : section => section_vals_get_subs_vals(section1, "SHELL_VELOCITY")
452 220 : CALL section_vals_set_subs_vals(section2, "SHELL_VELOCITY", section)
453 220 : IF (check_restart(section1, section2, "SHELL_VELOCITY")) THEN
454 24 : CALL set_restart_info("SHELL VELOCITIES", restarted_infos)
455 : END IF
456 : END IF
457 232 : CALL section_vals_val_get(r_section, "RESTART_CORE_VELOCITY", l_val=flag)
458 232 : IF (flag) THEN
459 220 : section => section_vals_get_subs_vals(section1, "CORE_VELOCITY")
460 220 : CALL section_vals_set_subs_vals(section2, "CORE_VELOCITY", section)
461 220 : IF (check_restart(section1, section2, "CORE_VELOCITY")) THEN
462 24 : CALL set_restart_info("CORE VELOCITIES", restarted_infos)
463 : END IF
464 : END IF
465 : END IF
466 : ELSE
467 : CALL cp_abort(__LOCATION__, &
468 : "Error while reading the restart file. Two force_eval have incompatible"// &
469 : " subsys.One of them has an allocated subsys while the other has not! Check your"// &
470 0 : " input file or whether the restart file is compatible with the input!")
471 : END IF
472 : ! QMMM restarts
473 232 : CALL section_vals_val_get(r_section, "RESTART_QMMM", l_val=flag)
474 232 : section1 => section_vals_get_subs_vals3(sections1, "QMMM", i_rep_section=iforce_eval)
475 232 : section2 => section_vals_get_subs_vals3(sections2, "QMMM", i_rep_section=iforce_eval)
476 232 : CALL section_vals_get(section1, explicit=explicit1)
477 232 : CALL section_vals_get(section2, explicit=explicit2)
478 232 : qmmm_check = (explicit1 .AND. explicit2)
479 232 : IF (flag .AND. qmmm_check) THEN
480 0 : CALL set_restart_info("QMMM TRANSLATION VECTOR", restarted_infos)
481 0 : CALL section_vals_val_get(section1, "INITIAL_TRANSLATION_VECTOR", r_vals=vec)
482 0 : ALLOCATE (work(3))
483 0 : work = vec
484 0 : CALL section_vals_val_set(section2, "INITIAL_TRANSLATION_VECTOR", r_vals_ptr=work)
485 : END IF
486 : ! BSSE restarts
487 232 : CALL section_vals_val_get(r_section, "RESTART_BSSE", l_val=flag)
488 232 : section1 => section_vals_get_subs_vals3(sections1, "BSSE", i_rep_section=iforce_eval)
489 232 : section2 => section_vals_get_subs_vals3(sections2, "BSSE", i_rep_section=iforce_eval)
490 232 : CALL section_vals_get(section1, explicit=explicit1)
491 232 : CALL section_vals_get(section2, explicit=explicit2)
492 232 : bsse_check = (explicit1 .AND. explicit2)
493 1376 : IF (flag .AND. bsse_check) THEN
494 2 : section => section_vals_get_subs_vals(section1, "FRAGMENT_ENERGIES")
495 2 : CALL section_vals_set_subs_vals(section2, "FRAGMENT_ENERGIES", section)
496 2 : CALL set_restart_info("BSSE FRAGMENT ENERGIES", restarted_infos)
497 : END IF
498 : END DO
499 :
500 216 : CALL section_vals_val_get(r_section, "RESTART_COUNTERS", l_val=flag)
501 216 : IF (flag) THEN
502 208 : IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
503 168 : CALL section_vals_val_get(restart_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
504 168 : CALL section_vals_val_set(input_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
505 168 : CALL section_vals_val_get(restart_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
506 168 : CALL section_vals_val_set(input_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
507 168 : CALL section_vals_val_get(restart_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
508 168 : CALL section_vals_val_set(input_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
509 168 : CALL set_restart_info("MD COUNTERS", restarted_infos)
510 : END IF
511 : !
512 208 : IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
513 : ! GEO_OPT
514 18 : CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
515 18 : CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
516 18 : CALL set_restart_info("GEO_OPT COUNTERS", restarted_infos)
517 : ! ROT_OPT
518 18 : IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT")) THEN
519 : CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
520 2 : i_val=myi)
521 : CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
522 2 : i_val=myi)
523 2 : CALL set_restart_info("ROT_OPT COUNTERS", restarted_infos)
524 : END IF
525 : END IF
526 : !
527 208 : IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
528 : ! CELL_OPT
529 18 : CALL section_vals_val_get(restart_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
530 18 : CALL section_vals_val_set(input_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
531 18 : CALL set_restart_info("CELL_OPT COUNTERS", restarted_infos)
532 : END IF
533 : !
534 208 : IF (check_restart(input_file, restart_file, "OPTIMIZE_INPUT")) THEN
535 2 : CALL section_vals_val_get(restart_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
536 2 : CALL section_vals_val_set(input_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
537 2 : CALL set_restart_info("OPTIMIZE_INPUT ITERATION NUMBER", restarted_infos)
538 : END IF
539 : !
540 208 : IF (check_restart(input_file, restart_file, "MOTION%PINT")) THEN
541 : ! PINT
542 10 : CALL section_vals_val_get(restart_file, "MOTION%PINT%ITERATION", i_val=myi)
543 10 : CALL section_vals_val_set(input_file, "MOTION%PINT%ITERATION", i_val=myi)
544 10 : CALL set_restart_info("PINT ITERATION NUMBER", restarted_infos)
545 : END IF
546 : !
547 208 : CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag2)
548 208 : IF (flag2 .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
549 : CALL section_vals_val_get(restart_file, &
550 12 : "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
551 : CALL section_vals_val_set(input_file, &
552 12 : "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
553 : CALL section_vals_val_get(restart_file, &
554 12 : "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
555 : CALL section_vals_val_set(input_file, &
556 12 : "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
557 : !RG Adaptive hills
558 : CALL section_vals_val_get(restart_file, &
559 12 : "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
560 : CALL section_vals_val_set(input_file, &
561 12 : "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
562 : CALL section_vals_val_get(restart_file, &
563 12 : "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
564 : CALL section_vals_val_set(input_file, &
565 12 : "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
566 : !RG Adaptive hills
567 12 : CALL set_restart_info("METADYNAMIC COUNTERS", restarted_infos)
568 : END IF
569 : END IF
570 :
571 216 : CALL section_vals_val_get(r_section, "RESTART_AVERAGES", l_val=flag)
572 216 : IF (flag) THEN
573 204 : IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
574 174 : rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES")
575 174 : CALL section_vals_set_subs_vals(input_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES", rep_sections)
576 174 : CALL set_restart_info("MD AVERAGES", restarted_infos)
577 : END IF
578 : END IF
579 :
580 216 : CALL section_vals_val_get(r_section, "RESTART_BAND", l_val=flag)
581 216 : IF (flag .AND. check_restart(input_file, restart_file, "MOTION%BAND")) THEN
582 6 : rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%BAND%REPLICA")
583 6 : CALL section_vals_set_subs_vals(input_file, "MOTION%BAND%REPLICA", rep_sections)
584 6 : CALL set_restart_info("BAND CALCULATION", restarted_infos)
585 : END IF
586 :
587 216 : CALL section_vals_val_get(r_section, "RESTART_OPTIMIZE_INPUT_VARIABLES", l_val=flag)
588 216 : IF (flag .AND. check_restart(input_file, restart_file, "OPTIMIZE_INPUT%VARIABLE")) THEN
589 2 : rep_sections => section_vals_get_subs_vals(restart_file, "OPTIMIZE_INPUT%VARIABLE")
590 2 : CALL section_vals_set_subs_vals(input_file, "OPTIMIZE_INPUT%VARIABLE", rep_sections)
591 2 : CALL set_restart_info("OPTIMIZE_INPUT: VARIABLES", restarted_infos)
592 : END IF
593 :
594 216 : CALL section_vals_val_get(r_section, "RESTART_BAROSTAT", l_val=flag)
595 216 : IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")) THEN
596 : section => section_vals_get_subs_vals(restart_file, &
597 22 : "MOTION%MD%BAROSTAT%MASS")
598 : CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%MASS", &
599 22 : section)
600 : section => section_vals_get_subs_vals(restart_file, &
601 22 : "MOTION%MD%BAROSTAT%VELOCITY")
602 : CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%VELOCITY", &
603 22 : section)
604 22 : CALL set_restart_info("BAROSTAT", restarted_infos)
605 : END IF
606 :
607 216 : flag = check_restart(input_file, restart_file, "MOTION%MD")
608 216 : IF (flag) THEN
609 176 : CALL section_vals_val_get(input_file, "MOTION%MD%ENSEMBLE", i_val=ensemble)
610 176 : IF (ensemble == npt_i_ensemble .OR. ensemble == npt_f_ensemble .OR. ensemble == npt_ia_ensemble) THEN
611 32 : CALL section_vals_val_get(r_section, "RESTART_BAROSTAT_THERMOSTAT", l_val=flag)
612 32 : check = check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")
613 : CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%BAROSTAT%THERMOSTAT", &
614 32 : check=check)
615 32 : IF (flag .AND. check) CALL set_restart_info("THERMOSTAT OF BAROSTAT", restarted_infos)
616 : END IF
617 : END IF
618 :
619 216 : check = check_restart(input_file, restart_file, "MOTION%MD%SHELL")
620 216 : IF (check) THEN
621 18 : CALL section_vals_val_get(r_section, "RESTART_SHELL_THERMOSTAT", l_val=flag)
622 18 : CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%SHELL%THERMOSTAT")
623 18 : CALL set_restart_info("SHELL THERMOSTAT", restarted_infos)
624 : END IF
625 :
626 216 : CALL section_vals_val_get(r_section, "RESTART_THERMOSTAT", l_val=flag)
627 216 : CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%THERMOSTAT")
628 216 : IF (flag) CALL set_restart_info("PARTICLE THERMOSTAT", restarted_infos)
629 :
630 216 : CALL section_vals_val_get(r_section, "RESTART_CONSTRAINT", l_val=flag)
631 216 : IF (flag .AND. check_restart(input_file, restart_file, "MOTION%CONSTRAINT")) THEN
632 38 : section => section_vals_get_subs_vals(restart_file, "MOTION%CONSTRAINT")
633 38 : CALL section_vals_set_subs_vals(input_file, "MOTION%CONSTRAINT", section)
634 38 : CALL set_restart_info("CONSTRAINTS/RESTRAINTS", restarted_infos)
635 : END IF
636 :
637 216 : CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag)
638 216 : IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
639 : section => section_vals_get_subs_vals(restart_file, &
640 12 : "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
641 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS", &
642 12 : section)
643 : section => section_vals_get_subs_vals(restart_file, &
644 12 : "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
645 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE", &
646 12 : section)
647 : section => section_vals_get_subs_vals(restart_file, &
648 12 : "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
649 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT", &
650 12 : section)
651 : section => section_vals_get_subs_vals(restart_file, &
652 12 : "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
653 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT", &
654 12 : section)
655 : ! Extended Lagrangian
656 : section => section_vals_get_subs_vals(restart_file, &
657 12 : "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
658 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0", &
659 12 : section)
660 : section => section_vals_get_subs_vals(restart_file, &
661 12 : "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
662 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP", &
663 12 : section)
664 : section => section_vals_get_subs_vals(restart_file, &
665 12 : "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
666 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS", &
667 12 : section)
668 : section => section_vals_get_subs_vals(restart_file, &
669 12 : "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
670 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS", &
671 12 : section)
672 12 : CALL set_restart_info("METADYNAMICS", restarted_infos)
673 : END IF
674 :
675 216 : CALL section_vals_val_get(r_section, "RESTART_TEMPERATURE_ANNEALING", l_val=flag)
676 216 : IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD")) THEN
677 2 : CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE_ANNEALING", r_val=myt, explicit=explicit1)
678 2 : IF ((.NOT. explicit1) .OR. (ABS(1._dp - myt) <= 1.E-10_dp)) THEN
679 : CALL cp_warn(__LOCATION__, &
680 : "I'm about to override the input temperature "// &
681 : "with the temperature found in external restart "// &
682 0 : "but TEMPERATURE_ANNEALING isn't explicitly given or it is set to 1.")
683 : END IF
684 2 : CALL section_vals_val_get(restart_file, "MOTION%MD%TEMPERATURE", r_val=myt, explicit=explicit1)
685 2 : IF (explicit1) THEN
686 2 : CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE", r_val=myt)
687 : ELSE
688 : CALL cp_warn(__LOCATION__, &
689 : "I'm not going to override the input temperature "// &
690 0 : "since the temperature isn't explicitly given in the external restart.")
691 : END IF
692 : END IF
693 :
694 216 : CALL section_vals_val_get(r_section, "RESTART_WALKERS", l_val=flag)
695 216 : IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS")) THEN
696 : CALL section_vals_val_get(restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
697 4 : i_vals=rwalkers_status)
698 12 : ALLOCATE (iwalkers_status(SIZE(rwalkers_status)))
699 20 : iwalkers_status = rwalkers_status
700 : CALL section_vals_val_set(input_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
701 4 : i_vals_ptr=iwalkers_status)
702 4 : CALL set_restart_info("WALKERS INFO", restarted_infos)
703 : END IF
704 :
705 216 : CALL section_vals_val_get(r_section, "RESTART_DIMER", l_val=flag)
706 216 : IF (flag .AND. check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER")) THEN
707 : section => section_vals_get_subs_vals(restart_file, &
708 2 : "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR")
709 : CALL section_vals_set_subs_vals(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR", &
710 2 : section)
711 2 : CALL set_restart_info("DIMER TRANSITION STATE SEARCH", restarted_infos)
712 : END IF
713 :
714 216 : CALL section_vals_val_get(r_section, "CUSTOM_PATH", n_rep_val=n_rep_val)
715 216 : DO i_rep_val = 1, n_rep_val
716 0 : CALL section_vals_val_get(r_section, "CUSTOM_PATH", i_rep_val=i_rep_val, c_val=path)
717 216 : IF (path /= " ") THEN
718 0 : section => section_vals_get_subs_vals(restart_file, path)
719 0 : CALL section_vals_set_subs_vals(input_file, path, section)
720 0 : CALL set_restart_info("USER RESTART: "//TRIM(path), restarted_infos)
721 : END IF
722 : END DO
723 :
724 216 : CALL section_vals_val_get(r_section, "RESTART_RTP", l_val=flag)
725 : ! IF(flag.AND.check_restart(input_file, restart_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")) THEN
726 216 : IF (flag) THEN
727 : section => section_vals_get_subs_vals(restart_file, &
728 204 : "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
729 204 : CALL section_vals_val_get(section, "INITIAL_WFN", i_val=myi)
730 : CALL section_vals_val_set(input_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION%INITIAL_WFN", &
731 204 : i_val=myi)
732 204 : CALL set_restart_info("REAL TIME PROPAGATION", restarted_infos)
733 : END IF
734 :
735 : ! PIMD
736 216 : CALL section_vals_val_get(r_section, "RESTART_PINT_POS", l_val=flag)
737 216 : IF (flag) THEN
738 210 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%COORD")
739 210 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%COORD", section)
740 210 : CALL set_restart_info("PINT BEAD POSITIONS", restarted_infos)
741 : END IF
742 216 : CALL section_vals_val_get(r_section, "RESTART_PINT_VEL", l_val=flag)
743 216 : IF (flag) THEN
744 210 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%VELOCITY")
745 210 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%VELOCITY", section)
746 210 : CALL set_restart_info("PINT BEAD VELOCITIES", restarted_infos)
747 : END IF
748 216 : CALL section_vals_val_get(r_section, "RESTART_PINT_NOSE", l_val=flag)
749 216 : IF (flag) THEN
750 210 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%COORD")
751 210 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%COORD", section)
752 210 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%VELOCITY")
753 210 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%VELOCITY", section)
754 210 : CALL set_restart_info("PINT NOSE THERMOSTAT", restarted_infos)
755 : END IF
756 216 : CALL section_vals_val_get(r_section, "RESTART_PINT_GLE", l_val=flag)
757 216 : IF (flag) THEN
758 204 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%GLE")
759 204 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%GLE", section)
760 204 : CALL set_restart_info("PINT GLE THERMOSTAT", restarted_infos)
761 : END IF
762 :
763 : ! PIMC
764 : !
765 216 : CALL section_vals_val_get(r_section, "RESTART_HELIUM_POS", l_val=flag)
766 216 : IF (flag) THEN
767 : CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
768 210 : explicit=explicit1)
769 210 : IF (.NOT. explicit1) THEN
770 204 : CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
771 204 : CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
772 : END IF
773 210 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%COORD")
774 210 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%COORD", section)
775 210 : CALL set_restart_info("HELIUM BEAD POSITIONS", restarted_infos)
776 : END IF
777 : !
778 216 : CALL section_vals_val_get(r_section, "RESTART_HELIUM_PERMUTATION", l_val=flag)
779 216 : IF (flag) THEN
780 : CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
781 210 : explicit=explicit1)
782 210 : IF (.NOT. explicit1) THEN
783 0 : CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
784 0 : CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
785 : END IF
786 210 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%PERM")
787 210 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%PERM", section)
788 210 : CALL set_restart_info("HELIUM PERMUTATION STATE", restarted_infos)
789 : END IF
790 : !
791 216 : CALL section_vals_val_get(r_section, "RESTART_HELIUM_FORCE", l_val=flag)
792 216 : IF (flag) THEN
793 : CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
794 206 : explicit=explicit1)
795 206 : IF (.NOT. explicit1) THEN
796 0 : CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
797 0 : CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
798 : END IF
799 206 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%FORCE")
800 206 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%FORCE", section)
801 206 : CALL set_restart_info("HELIUM FORCES ON SOLUTE", restarted_infos)
802 : END IF
803 : !
804 216 : CALL section_vals_val_get(r_section, "RESTART_HELIUM_RNG", l_val=flag)
805 216 : IF (flag) THEN
806 : CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
807 210 : explicit=explicit1)
808 210 : IF (.NOT. explicit1) THEN
809 0 : CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
810 0 : CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
811 : END IF
812 210 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RNG_STATE")
813 210 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RNG_STATE", section)
814 210 : CALL set_restart_info("HELIUM RNG STATE", restarted_infos)
815 : END IF
816 : !
817 : !
818 216 : CALL section_vals_val_get(r_section, "RESTART_HELIUM_DENSITIES", l_val=flag)
819 216 : IF (flag) THEN
820 : CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
821 0 : explicit=explicit1)
822 0 : IF (.NOT. explicit1) THEN
823 0 : CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
824 0 : CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
825 : END IF
826 0 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RHO")
827 0 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RHO", section)
828 0 : CALL set_restart_info("HELIUM DENSITIES", restarted_infos)
829 : END IF
830 : !
831 216 : CALL section_vals_val_set(r_section, "RESTART_FILE_NAME", c_val=" ")
832 216 : CALL section_vals_release(restart_file)
833 : CALL release_restart_info(restarted_infos, r_file_path, binary_restart_file, &
834 5832 : output_unit)
835 : END BLOCK
836 : END IF
837 21167 : CALL timestop(handle)
838 21167 : END SUBROUTINE handle_ext_restart
839 :
840 : ! **************************************************************************************************
841 : !> \brief store information on the restarted quantities
842 : !> \param label ...
843 : !> \param restarted_infos ...
844 : !> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
845 : ! **************************************************************************************************
846 3550 : SUBROUTINE set_restart_info(label, restarted_infos)
847 :
848 : CHARACTER(LEN=*), INTENT(IN) :: label
849 : CHARACTER(LEN=default_string_length), &
850 : DIMENSION(:), POINTER :: restarted_infos
851 :
852 : INTEGER :: isize
853 :
854 3550 : isize = 0
855 3336 : IF (ASSOCIATED(restarted_infos)) isize = SIZE(restarted_infos)
856 3550 : isize = isize + 1
857 3550 : CALL reallocate(restarted_infos, 1, isize)
858 3550 : restarted_infos(isize) = TRIM(label)
859 :
860 3550 : END SUBROUTINE set_restart_info
861 :
862 : ! **************************************************************************************************
863 : !> \brief dumps on output the information on the information effectively restarted
864 : !> \param restarted_infos ...
865 : !> \param r_file_path ...
866 : !> \param binary_restart_file ...
867 : !> \param output_unit ...
868 : !> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
869 : ! **************************************************************************************************
870 216 : SUBROUTINE release_restart_info(restarted_infos, r_file_path, &
871 : binary_restart_file, output_unit)
872 : CHARACTER(LEN=default_string_length), &
873 : DIMENSION(:), POINTER :: restarted_infos
874 : CHARACTER(LEN=*), INTENT(IN) :: r_file_path, binary_restart_file
875 : INTEGER, INTENT(IN) :: output_unit
876 :
877 : INTEGER :: i, j
878 :
879 216 : IF (output_unit > 0 .AND. ASSOCIATED(restarted_infos)) THEN
880 107 : WRITE (output_unit, '(1X,79("*"))')
881 107 : WRITE (output_unit, '(1X,"*",T30,A,T80,"*")') " RESTART INFORMATION "
882 107 : WRITE (output_unit, '(1X,79("*"))')
883 107 : WRITE (output_unit, '(1X,"*",T80,"*")')
884 107 : i = 1
885 107 : WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " RESTART FILE NAME: ", &
886 214 : r_file_path(53*(i - 1) + 1:53*i)
887 107 : DO i = 2, CEILING(REAL(LEN_TRIM(r_file_path), KIND=dp)/53.0_dp)
888 107 : WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') r_file_path(53*(i - 1) + 1:53*i)
889 : END DO
890 107 : IF (LEN_TRIM(binary_restart_file) > 0) THEN
891 23 : i = 1
892 23 : WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " BINARY RESTART FILE: ", &
893 46 : binary_restart_file(53*(i - 1) + 1:53*i)
894 23 : DO i = 2, CEILING(REAL(LEN_TRIM(binary_restart_file), KIND=dp)/53.0_dp)
895 23 : WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') binary_restart_file(53*(i - 1) + 1:53*i)
896 : END DO
897 : END IF
898 107 : WRITE (output_unit, '(1X,"*",T80,"*")')
899 107 : WRITE (output_unit, '(1X,"*", A,T80,"*")') " RESTARTED QUANTITIES: "
900 1882 : DO j = 1, SIZE(restarted_infos)
901 3657 : DO i = 1, CEILING(REAL(LEN_TRIM(restarted_infos(j)), KIND=dp)/53.0_dp)
902 3550 : WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') restarted_infos(j) (53*(i - 1) + 1:53*i)
903 : END DO
904 : END DO
905 107 : WRITE (output_unit, '(1X,79("*"),/)')
906 : END IF
907 216 : IF (ASSOCIATED(restarted_infos)) THEN
908 214 : DEALLOCATE (restarted_infos)
909 : END IF
910 216 : END SUBROUTINE release_restart_info
911 :
912 : ! **************************************************************************************************
913 : !> \brief Possibly restart thermostats information
914 : !> \param flag ...
915 : !> \param input_file the input file to initialize
916 : !> \param restart_file ...
917 : !> \param path ...
918 : !> \param check ...
919 : !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
920 : ! **************************************************************************************************
921 266 : SUBROUTINE restart_thermostat(flag, input_file, restart_file, path, check)
922 : LOGICAL, INTENT(IN) :: flag
923 : TYPE(section_vals_type), POINTER :: input_file, restart_file
924 : CHARACTER(LEN=*), INTENT(IN) :: path
925 : LOGICAL, INTENT(IN), OPTIONAL :: check
926 :
927 : INTEGER :: input_region, input_type, &
928 : restart_region, restart_type
929 : LOGICAL :: check_loc, skip_other_checks
930 : TYPE(section_vals_type), POINTER :: section
931 :
932 266 : check_loc = check_restart(input_file, restart_file, TRIM(path))
933 266 : skip_other_checks = PRESENT(check)
934 266 : IF (skip_other_checks) check_loc = check
935 266 : IF (flag .AND. check_loc) THEN
936 : ! Let's check if the thermostat type is different otherwise it does not make any
937 : ! sense to do any kind of restart
938 134 : CALL section_vals_val_get(input_file, TRIM(path)//"%TYPE", i_val=input_type)
939 134 : CALL section_vals_val_get(restart_file, TRIM(path)//"%TYPE", i_val=restart_type)
940 :
941 134 : IF (input_type == do_thermo_same_as_part) THEN
942 18 : CALL section_vals_val_get(input_file, "MOTION%MD%THERMOSTAT%TYPE", i_val=input_type)
943 : END IF
944 :
945 134 : IF (skip_other_checks) THEN
946 20 : input_region = do_region_global
947 20 : restart_region = do_region_global
948 : ELSE
949 : ! Also the regions must be the same..
950 114 : CALL section_vals_val_get(input_file, TRIM(path)//"%REGION", i_val=input_region)
951 114 : CALL section_vals_val_get(restart_file, TRIM(path)//"%REGION", i_val=restart_region)
952 : END IF
953 :
954 134 : IF ((input_type == restart_type) .AND. (input_region == restart_region)) THEN
955 110 : SELECT CASE (input_type)
956 : CASE (do_thermo_nose)
957 110 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%NOSE%COORD")
958 110 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%NOSE%COORD", section)
959 :
960 110 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%NOSE%VELOCITY")
961 110 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%NOSE%VELOCITY", section)
962 :
963 110 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%NOSE%MASS")
964 110 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%NOSE%MASS", section)
965 :
966 110 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%NOSE%FORCE")
967 110 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%NOSE%FORCE", section)
968 : CASE (do_thermo_csvr)
969 22 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%CSVR%THERMOSTAT_ENERGY")
970 22 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%CSVR%THERMOSTAT_ENERGY", section)
971 22 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%CSVR%RNG_INIT")
972 22 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%CSVR%RNG_INIT", section)
973 : CASE (do_thermo_gle)
974 2 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%GLE%THERMOSTAT_ENERGY")
975 2 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%GLE%THERMOSTAT_ENERGY", section)
976 2 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%GLE%RNG_INIT")
977 2 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%GLE%RNG_INIT", section)
978 2 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%GLE%S")
979 2 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%GLE%S", section)
980 : CASE (do_thermo_al)
981 0 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%AD_LANGEVIN%CHI")
982 0 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%AD_LANGEVIN%CHI", section)
983 0 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%AD_LANGEVIN%MASS")
984 134 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%AD_LANGEVIN%MASS", section)
985 : END SELECT
986 : ELSE
987 0 : IF (input_type /= restart_type) THEN
988 : CALL cp_warn(__LOCATION__, &
989 : "Requested to restart thermostat: "//TRIM(path)//". The thermostat "// &
990 : "specified in the input file and the information present in the restart "// &
991 : "file do not match the same type of thermostat! Restarting is not possible! "// &
992 0 : "Thermostat will not be restarted! ")
993 : END IF
994 0 : IF (input_region /= restart_region) THEN
995 : CALL cp_warn(__LOCATION__, &
996 : "Requested to restart thermostat: "//TRIM(path)//". The thermostat "// &
997 : "specified in the input file and the information present in the restart "// &
998 : "file do not match the same type of REGION! Restarting is not possible! "// &
999 0 : "Thermostat will not be restarted! ")
1000 : END IF
1001 : END IF
1002 : END IF
1003 266 : END SUBROUTINE restart_thermostat
1004 :
1005 : ! **************************************************************************************************
1006 : !> \brief Checks if there are the proper conditions to do a restart
1007 : !> \param input_file the input file to initialize
1008 : !> \param restart_file ...
1009 : !> \param tag_section ...
1010 : !> \return ...
1011 : !> \author teo
1012 : ! **************************************************************************************************
1013 13440 : FUNCTION check_restart(input_file, restart_file, tag_section) RESULT(do_restart)
1014 : TYPE(section_vals_type), POINTER :: input_file, restart_file
1015 : CHARACTER(LEN=*), INTENT(IN) :: tag_section
1016 : LOGICAL :: do_restart
1017 :
1018 : CHARACTER(len=*), PARAMETER :: routineN = 'check_restart'
1019 :
1020 : INTEGER :: handle
1021 : LOGICAL :: explicit1, explicit2
1022 : TYPE(section_vals_type), POINTER :: work_section
1023 :
1024 4480 : CALL timeset(routineN, handle)
1025 4480 : NULLIFY (work_section)
1026 4480 : work_section => section_vals_get_subs_vals(input_file, TRIM(tag_section))
1027 4480 : CALL section_vals_get(work_section, explicit=explicit1)
1028 4480 : work_section => section_vals_get_subs_vals(restart_file, TRIM(tag_section))
1029 4480 : CALL section_vals_get(work_section, explicit=explicit2)
1030 :
1031 4480 : do_restart = explicit1 .AND. explicit2
1032 4480 : CALL timestop(handle)
1033 4480 : END FUNCTION check_restart
1034 :
1035 : ! **************************************************************************************************
1036 : !> \brief Removes section used to restart a calculation from an
1037 : !> input file in memory
1038 : !> \param input_file the input file to initialize
1039 : !> \author teo
1040 : ! **************************************************************************************************
1041 7328 : SUBROUTINE remove_restart_info(input_file)
1042 : TYPE(section_vals_type), POINTER :: input_file
1043 :
1044 : CHARACTER(len=*), PARAMETER :: routineN = 'remove_restart_info'
1045 :
1046 : INTEGER :: handle, iforce_eval, nforce_eval1
1047 : LOGICAL :: explicit1
1048 : TYPE(section_vals_type), POINTER :: md_section, motion_section, section1, &
1049 : section_to_delete, sections1, &
1050 : work_section
1051 :
1052 1832 : CALL timeset(routineN, handle)
1053 :
1054 1832 : NULLIFY (work_section)
1055 1832 : section_to_delete => section_vals_get_subs_vals(input_file, "EXT_RESTART")
1056 1832 : CALL section_vals_remove_values(section_to_delete)
1057 1832 : sections1 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
1058 1832 : CALL section_vals_get(sections1, n_repetition=nforce_eval1)
1059 :
1060 3774 : DO iforce_eval = 1, nforce_eval1
1061 1942 : section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", i_rep_section=iforce_eval)
1062 1942 : section_to_delete => section_vals_get_subs_vals(section1, "COORD")
1063 1942 : CALL section_vals_remove_values(section_to_delete)
1064 1942 : section_to_delete => section_vals_get_subs_vals(section1, "VELOCITY")
1065 3774 : CALL section_vals_remove_values(section_to_delete)
1066 : END DO
1067 :
1068 1832 : motion_section => section_vals_get_subs_vals(input_file, "MOTION")
1069 1832 : md_section => section_vals_get_subs_vals(motion_section, "MD")
1070 1832 : CALL section_vals_get(md_section, explicit=explicit1)
1071 1832 : IF (explicit1) THEN
1072 1772 : CALL section_vals_val_unset(md_section, "STEP_START_VAL")
1073 1772 : CALL section_vals_val_unset(md_section, "TIME_START_VAL")
1074 1772 : CALL section_vals_val_unset(md_section, "ECONS_START_VAL")
1075 : END IF
1076 1832 : work_section => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN")
1077 1832 : CALL section_vals_get(work_section, explicit=explicit1)
1078 1832 : IF (explicit1) THEN
1079 162 : CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%STEP_START_VAL")
1080 162 : CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%NHILLS_START_VAL")
1081 : END IF
1082 1832 : section_to_delete => section_vals_get_subs_vals(motion_section, "BAND%REPLICA")
1083 1832 : CALL section_vals_remove_values(section_to_delete)
1084 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "AVERAGES%RESTART_AVERAGES")
1085 1832 : CALL section_vals_remove_values(section_to_delete)
1086 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%COORD")
1087 1832 : CALL section_vals_remove_values(section_to_delete)
1088 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%VELOCITY")
1089 1832 : CALL section_vals_remove_values(section_to_delete)
1090 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%MASS")
1091 1832 : CALL section_vals_remove_values(section_to_delete)
1092 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%FORCE")
1093 1832 : CALL section_vals_remove_values(section_to_delete)
1094 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%MASS")
1095 1832 : CALL section_vals_remove_values(section_to_delete)
1096 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%VELOCITY")
1097 1832 : CALL section_vals_remove_values(section_to_delete)
1098 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%COORD")
1099 1832 : CALL section_vals_remove_values(section_to_delete)
1100 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%VELOCITY")
1101 1832 : CALL section_vals_remove_values(section_to_delete)
1102 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%MASS")
1103 1832 : CALL section_vals_remove_values(section_to_delete)
1104 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%FORCE")
1105 1832 : CALL section_vals_remove_values(section_to_delete)
1106 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%COORD")
1107 1832 : CALL section_vals_remove_values(section_to_delete)
1108 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%VELOCITY")
1109 1832 : CALL section_vals_remove_values(section_to_delete)
1110 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%MASS")
1111 1832 : CALL section_vals_remove_values(section_to_delete)
1112 1832 : section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%FORCE")
1113 1832 : CALL section_vals_remove_values(section_to_delete)
1114 : ! Constrained/Restrained section
1115 1832 : section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%FIX_ATOM_RESTART")
1116 1832 : CALL section_vals_remove_values(section_to_delete)
1117 1832 : section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%COLVAR_RESTART")
1118 1832 : CALL section_vals_remove_values(section_to_delete)
1119 : ! Free energies restarts
1120 1832 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
1121 1832 : CALL section_vals_remove_values(section_to_delete)
1122 1832 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
1123 1832 : CALL section_vals_remove_values(section_to_delete)
1124 1832 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
1125 1832 : CALL section_vals_remove_values(section_to_delete)
1126 1832 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
1127 1832 : CALL section_vals_remove_values(section_to_delete)
1128 1832 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
1129 1832 : CALL section_vals_remove_values(section_to_delete)
1130 1832 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
1131 1832 : CALL section_vals_remove_values(section_to_delete)
1132 1832 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
1133 1832 : CALL section_vals_remove_values(section_to_delete)
1134 1832 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
1135 1832 : CALL section_vals_remove_values(section_to_delete)
1136 1832 : CALL timestop(handle)
1137 1832 : END SUBROUTINE remove_restart_info
1138 :
1139 : ! **************************************************************************************************
1140 : !> \brief This subroutine controls the defaults for the restartable quantities..
1141 : !> \param r_section ...
1142 : !> \author teo - University of Zurich - 09.2007 [tlaino]
1143 : ! **************************************************************************************************
1144 432 : SUBROUTINE handle_defaults_restart(r_section)
1145 : TYPE(section_vals_type), POINTER :: r_section
1146 :
1147 : CHARACTER(len=*), PARAMETER :: routineN = 'handle_defaults_restart'
1148 :
1149 : INTEGER :: handle, ik, nval
1150 : LOGICAL :: restart_default
1151 : TYPE(keyword_type), POINTER :: keyword
1152 : TYPE(section_type), POINTER :: section
1153 :
1154 216 : CALL timeset(routineN, handle)
1155 216 : NULLIFY (keyword, section)
1156 216 : CALL section_vals_get(r_section, section=section)
1157 216 : CALL section_vals_val_get(r_section, "RESTART_DEFAULT", l_val=restart_default)
1158 8856 : DO ik = -1, section%n_keywords
1159 8640 : keyword => section%keywords(ik)%keyword
1160 8856 : IF (ASSOCIATED(keyword)) THEN
1161 8208 : IF (keyword%type_of_var == logical_t .AND. keyword%names(1) (1:8) == "RESTART_") THEN
1162 7560 : IF (TRIM(keyword%names(1)) == "RESTART_DEFAULT") CYCLE
1163 7344 : CALL section_vals_val_get(r_section, keyword%names(1), n_rep_val=nval)
1164 7344 : IF (nval == 0) THEN
1165 : ! User didn't specify any value, use the value of the RESTART_DEFAULT keyword..
1166 6366 : CALL section_vals_val_set(r_section, keyword%names(1), l_val=restart_default)
1167 : END IF
1168 : END IF
1169 : END IF
1170 : END DO
1171 216 : CALL timestop(handle)
1172 :
1173 216 : END SUBROUTINE handle_defaults_restart
1174 :
1175 : END MODULE input_cp2k_check
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