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input_cp2k_check.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief checks the input and perform some automatic "magic" on it
10!> \par History
11!> 01.2006 created [fawzi]
12!> \author fawzi
13! **************************************************************************************************
14MODULE 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
52CONTAINS
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 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 CALL timeset(routinen, handle)
80 cpassert(ASSOCIATED(input_file))
81 cpassert(input_file%ref_count > 0)
82 ! ext_restart
83 IF (PRESENT(output_unit)) &
84 CALL handle_ext_restart(input_declaration, input_file, para_env, output_unit)
85
86 ! checks on force_eval section
87 sections => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
88 CALL section_vals_get(sections, n_repetition=nforce_eval)
89
90 ! multiple force_eval only if present RESPA, or MIXED or EMBED calculation is performed
91 section2 => section_vals_get_subs_vals(input_file, "MOTION%MD%RESPA")
92 CALL section_vals_get(section2, explicit=explicit)
93 DO iforce_eval = 1, nforce_eval
94 section3 => section_vals_get_subs_vals(sections, "MIXED", &
95 i_rep_section=iforce_eval)
96 CALL section_vals_get(section3, explicit=explicit_mix)
97 IF (explicit_mix) EXIT
98 END DO
99 DO iforce_eval = 1, nforce_eval
100 section4 => section_vals_get_subs_vals(sections, "EMBED", &
101 i_rep_section=iforce_eval)
102 CALL section_vals_get(section4, explicit=explicit_embed)
103 IF (explicit_embed) EXIT
104 END DO
105 ! also allow multiple force_eval for NEGF run
106 CALL section_vals_val_get(input_file, "GLOBAL%RUN_TYPE", i_val=run_type)
107
108 IF (((explicit .AND. (nforce_eval == 1)) .OR. (.NOT. explicit .AND. (nforce_eval > 1))) .AND. run_type /= negf_run) THEN
109 IF ((explicit_mix .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_mix .AND. (nforce_eval > 1))) THEN
110 IF ((explicit_embed .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_embed .AND. (nforce_eval > 1))) THEN
111 CALL cp_abort(__location__, &
112 "Error multiple force_env without RESPA or MIXED or EMBED, or RESPA with one single "// &
113 "or MIXED with only two force_env section.")
114 END IF
115 END IF
116 END IF
117 DO iforce_eval = 1, nforce_eval
118 section => section_vals_get_subs_vals3(sections, "DFT", i_rep_section=iforce_eval)
119 ! xc: expand and fix default for tddfpt
120 section1 => section_vals_get_subs_vals(section, "XC")
121 section2 => section_vals_get_subs_vals(section, "XC%XC_FUNCTIONAL")
122 CALL xc_functionals_expand(section2, section1)
123 section1 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL")
124 section2 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL%XC_FUNCTIONAL")
125 CALL xc_functionals_expand(section2, section1)
126 section1 => section_vals_get_subs_vals(sections, "PROPERTIES%RIXS%XAS_TDP%KERNEL")
127 section2 => section_vals_get_subs_vals(sections, "PROPERTIES%RIXS%XAS_TDP%KERNEL%XC_FUNCTIONAL")
128 CALL xc_functionals_expand(section2, section1)
129 section1 => section_vals_get_subs_vals(section, "ACTIVE_SPACE%XC")
130 section2 => section_vals_get_subs_vals(section, "ACTIVE_SPACE%XC%XC_FUNCTIONAL")
131 CALL xc_functionals_expand(section2, section1)
132 END DO
133
134 ! additional checks for a MiMiC run
135 IF (run_type == mimic_run) THEN
136 ! disable CENTER_COORDINATES
137 CALL section_vals_val_get(sections, "SUBSYS%TOPOLOGY%CENTER_COORDINATES%_SECTION_PARAMETERS_", &
138 l_val=do_center)
139 IF (do_center) THEN
140 CALL section_vals_val_set(sections, &
141 "SUBSYS%TOPOLOGY%CENTER_COORDINATES%_SECTION_PARAMETERS_", &
142 l_val=.false.)
143 cpwarn("Turning off CENTER_COORDINATES for a MiMiC run.")
144 END IF
145
146 ! do not allow the use of external potential
147 section => section_vals_get_subs_vals(sections, "DFT%EXTERNAL_POTENTIAL")
148 CALL section_vals_get(section, explicit=apply_ext_potential)
149 IF (apply_ext_potential) &
150 cpabort("The EXTERNAL_POTENTIAL section is not allowed for the MiMiC runtype.")
151
152 ! force eval methods supported with MiMiC
153 CALL section_vals_val_get(sections, "METHOD", i_val=force_eval_method)
154 IF (force_eval_method /= do_qs) &
155 cpabort("At the moment, only Quickstep method is supported with MiMiC.")
156 END IF
157
158 CALL timestop(handle)
159 END SUBROUTINE check_cp2k_input
160
161! **************************************************************************************************
162!> \brief expand a shortcutted functional section
163!> \param functionals the functional section to expand
164!> \param xc_section ...
165!> \author fawzi
166! **************************************************************************************************
167 SUBROUTINE xc_functionals_expand(functionals, xc_section)
168 TYPE(section_vals_type), POINTER :: functionals, xc_section
169
170 CHARACTER(LEN=512) :: wrn_msg
171 INTEGER :: ifun, nfun, shortcut
172 TYPE(section_vals_type), POINTER :: xc_fun
173
174 CALL section_vals_val_get(functionals, "_SECTION_PARAMETERS_", &
175 i_val=shortcut)
176
177 ifun = 0
178 nfun = 0
179 DO
180 ifun = ifun + 1
181 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
182 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
183 nfun = nfun + 1
184 END DO
185!
186 IF (shortcut /= xc_funct_no_shortcut .AND. shortcut /= xc_none .AND. nfun > 0) THEN
187 WRITE (wrn_msg, '(A)') "User requested a shortcut while defining an explicit XC functional. "// &
188 "This is not recommended as it could lead to spurious behaviour. Please check input parameters."
189 cpwarn(wrn_msg)
190 END IF
191
192 SELECT CASE (shortcut)
193 CASE (xc_funct_no_shortcut, xc_none)
194 ! nothing to expand
195 CASE (xc_funct_pbe0)
196 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
197 l_val=.true.)
198 CALL section_vals_val_set(functionals, "PBE%SCALE_X", &
199 r_val=0.75_dp)
200 CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
201 r_val=1.0_dp)
202 ! Hartree Fock Exact Exchange
203 CALL section_vals_val_set(xc_section, "HF%FRACTION", &
204 r_val=0.25_dp)
205 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
206 i_val=xc_funct_no_shortcut)
207 CASE (xc_funct_beefvdw)
208 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", & !40% PBEc
209 l_val=.true.)
210 CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
211 r_val=0.3998335231_dp)
212 CALL section_vals_val_set(functionals, "PBE%SCALE_X", & !no PBEx
213 r_val=0.0000000000_dp)
214
215 !PW92 correlation functional from libxc is required.
216 !The cp2k-native PW92 gives disagreeing results (in the 0.01E_H
217 !decimal) and yields inconsistent forces in a DEBUG run.
218 !(rk, 6.3.2014)
219 CALL section_vals_val_set(functionals, "LDA_C_PW%_SECTION_PARAMETERS_", & !60%LDA
220 l_val=.true.)
221 CALL section_vals_val_set(functionals, "LDA_C_PW%SCALE", &
222 r_val=0.6001664769_dp)
223
224 CALL section_vals_val_set(functionals, "BEEF%_SECTION_PARAMETERS_", & !BEEF exchange
225 l_val=.true.)
226
227 !NONLOCAL, LMKLL.
228 CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%DISPERSION_FUNCTIONAL", &
229 i_val=xc_vdw_fun_nonloc)
230 CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%NON_LOCAL%TYPE", &
231 i_val=vdw_nl_lmkll)
232 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
233 i_val=xc_funct_no_shortcut)
234 CASE (xc_funct_b3lyp)
235 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
236 l_val=.true.)
237 CALL section_vals_val_set(functionals, "BECKE88%SCALE_X", &
238 r_val=0.72_dp)
239 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
240 l_val=.true.)
241 CALL section_vals_val_set(functionals, "LYP%SCALE_C", &
242 r_val=0.81_dp)
243 CALL section_vals_val_set(functionals, "VWN%_SECTION_PARAMETERS_", &
244 l_val=.true.)
245 CALL section_vals_val_set(functionals, "VWN%FUNCTIONAL_TYPE", &
246 i_val=do_vwn5)
247 CALL section_vals_val_set(functionals, "VWN%SCALE_C", &
248 r_val=0.19_dp)
249 CALL section_vals_val_set(functionals, "XALPHA%_SECTION_PARAMETERS_", &
250 l_val=.true.)
251 CALL section_vals_val_set(functionals, "XALPHA%SCALE_X", &
252 r_val=0.08_dp)
253 ! Hartree Fock Exact Exchange
254 CALL section_vals_val_set(xc_section, "HF%FRACTION", &
255 r_val=0.20_dp)
256 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
257 i_val=xc_funct_no_shortcut)
258 CASE (xc_funct_blyp)
259 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
260 l_val=.true.)
261 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
262 l_val=.true.)
263 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
264 i_val=xc_funct_no_shortcut)
265 CASE (xc_funct_bp)
266 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
267 l_val=.true.)
268 CALL section_vals_val_set(functionals, "P86C%_SECTION_PARAMETERS_", &
269 l_val=.true.)
270 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
271 i_val=xc_funct_no_shortcut)
272 CASE (xc_funct_pade)
273 CALL section_vals_val_set(functionals, "PADE%_SECTION_PARAMETERS_", &
274 l_val=.true.)
275 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
276 i_val=xc_funct_no_shortcut)
277 CASE (xc_funct_pbe)
278 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
279 l_val=.true.)
280 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
281 i_val=xc_funct_no_shortcut)
282 CASE (xc_funct_xwpbe)
283 CALL section_vals_val_set(functionals, "XWPBE%_SECTION_PARAMETERS_", &
284 l_val=.true.)
285 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
286 i_val=xc_funct_no_shortcut)
287 CASE (xc_funct_tpss)
288 CALL section_vals_val_set(functionals, "TPSS%_SECTION_PARAMETERS_", &
289 l_val=.true.)
290 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
291 i_val=xc_funct_no_shortcut)
292 CASE (xc_funct_olyp)
293 CALL section_vals_val_set(functionals, "OPTX%_SECTION_PARAMETERS_", &
294 l_val=.true.)
295 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
296 l_val=.true.)
297 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
298 i_val=xc_funct_no_shortcut)
299 CASE (xc_funct_hcth120)
300 CALL section_vals_val_set(functionals, "HCTH%_SECTION_PARAMETERS_", &
301 l_val=.true.)
302 CALL section_vals_val_set(functionals, "HCTH%PARAMETER_SET", &
303 i_val=120)
304 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
305 i_val=xc_funct_no_shortcut)
306 CASE default
307 cpabort("unknown shortcut "//trim(adjustl(cp_to_string(shortcut))))
308 END SELECT
309 END SUBROUTINE xc_functionals_expand
310
311! **************************************************************************************************
312!> \brief Replaces the requested sections in the input with those found
313!> in the external restart (EXT_RESTART%RESTART_FILE_NAME).
314!> \param input_declaration ...
315!> \param input_file the input file to initialize
316!> \param para_env ...
317!> \param output_unit ...
318!> \author fawzi
319! **************************************************************************************************
320 SUBROUTINE handle_ext_restart(input_declaration, input_file, para_env, output_unit)
321 TYPE(section_type), POINTER :: input_declaration
322 TYPE(section_vals_type), POINTER :: input_file
323 TYPE(mp_para_env_type), POINTER :: para_env
324 INTEGER, INTENT(IN) :: output_unit
325
326 CHARACTER(len=*), PARAMETER :: routinen = 'handle_ext_restart'
327
328 CHARACTER(default_path_length) :: r_file_path
329 INTEGER :: handle
330 TYPE(section_vals_type), POINTER :: r_section
331
332 CALL timeset(routinen, handle)
333 ! Handle restart file
334 r_section => section_vals_get_subs_vals(input_file, "EXT_RESTART")
335 CALL section_vals_val_get(r_section, "RESTART_FILE_NAME", c_val=r_file_path)
336
337 IF (r_file_path /= " ") THEN
338 block
339 CHARACTER(default_path_length) :: binary_restart_file
340 CHARACTER(default_string_length) :: path
341 CHARACTER(LEN=default_string_length), &
342 DIMENSION(:), POINTER :: restarted_infos
343 INTEGER :: ensemble, i_rep_val, &
344 iforce_eval, myi, n_rep_val, &
345 nforce_eval1, nforce_eval2
346 INTEGER, DIMENSION(:), POINTER :: ivec, iwalkers_status, iwork, &
347 rwalkers_status
348 LOGICAL :: bsse_check, check, explicit1, explicit2, &
349 flag, flag2, qmmm_check, subsys_check
350 REAL(kind=dp) :: myt
351 REAL(kind=dp), DIMENSION(:), POINTER :: vec, work
352 TYPE(section_vals_type), POINTER :: rep_sections, restart_file, &
353 section, section1, section2, &
354 sections1, sections2
355
356 NULLIFY (restarted_infos, iwalkers_status, rwalkers_status, vec, ivec, work, iwork)
357 CALL section_vals_val_get(r_section, "BINARY_RESTART_FILE_NAME", c_val=binary_restart_file)
358
359 block
360 TYPE(cp_parser_type) :: cpparser
361 TYPE(cp_unit_set_type) :: default_units
362 ! parse the input
363 NULLIFY (restart_file)
364 CALL section_vals_create(restart_file, input_declaration)
365 CALL parser_create(cpparser, file_name=r_file_path, para_env=para_env)
366 CALL cp_unit_set_create(default_units, "OUTPUT")
367 CALL section_vals_parse(restart_file, cpparser, root_section=.false., &
368 default_units=default_units)
369 CALL cp_unit_set_release(default_units)
370 CALL parser_release(cpparser)
371 END block
372
373 ! Restart and input files same number of force_env sections
374 sections1 => section_vals_get_subs_vals(restart_file, "FORCE_EVAL")
375 CALL section_vals_get(sections1, n_repetition=nforce_eval1)
376 sections2 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
377 CALL section_vals_get(sections2, n_repetition=nforce_eval2)
378 IF (nforce_eval1 /= nforce_eval2) THEN
379 cpabort("Restart and input file MUST have the number of force_env sections")
380 END IF
381 ! Handle default restarts
382 CALL handle_defaults_restart(r_section)
383
384 ! Real restart of force_evals
385 DO iforce_eval = 1, nforce_eval1
386 section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", &
387 i_rep_section=iforce_eval)
388 section2 => section_vals_get_subs_vals3(sections2, "SUBSYS", &
389 i_rep_section=iforce_eval)
390 ! Some care needs to be handled when treating multiple force_eval
391 ! Both subsys need to be consistently associated or not
392 ! Mixed stuff will be rejected for safety reason..
393 subsys_check = (ASSOCIATED(section1) .EQV. ASSOCIATED(section2))
394 IF (subsys_check) THEN
395 IF (ASSOCIATED(section1)) THEN
396 CALL section_vals_val_get(r_section, "RESTART_CELL", l_val=flag)
397 IF (flag) THEN
398 section => section_vals_get_subs_vals(section1, "CELL")
399 CALL section_vals_set_subs_vals(section2, "CELL", section)
400 CALL set_restart_info("CELL", restarted_infos)
401 END IF
402
403 CALL section_vals_val_get(r_section, "RESTART_POS", l_val=flag)
404 IF (flag) THEN
405 section => section_vals_get_subs_vals(section1, "COORD")
406 CALL section_vals_set_subs_vals(section2, "COORD", section)
407 CALL set_restart_info("COORDINATES", restarted_infos)
408 ! Copy over also the information on the multiple_unit_cell
409 CALL section_vals_val_get(section1, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals=ivec)
410 ALLOCATE (iwork(3))
411 iwork = ivec
412 CALL section_vals_val_set(section2, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals_ptr=iwork)
413 END IF
414
415 CALL section_vals_val_get(r_section, "RESTART_RANDOMG", l_val=flag)
416 IF (flag) THEN
417 section => section_vals_get_subs_vals(section1, "RNG_INIT")
418 CALL section_vals_set_subs_vals(section2, "RNG_INIT", section)
419 CALL set_restart_info("RANDOM NUMBER GENERATOR", restarted_infos)
420 END IF
421
422 CALL section_vals_val_get(r_section, "RESTART_VEL", l_val=flag)
423 IF (flag) THEN
424 section => section_vals_get_subs_vals(section1, "VELOCITY")
425 CALL section_vals_set_subs_vals(section2, "VELOCITY", section)
426 CALL set_restart_info("VELOCITIES", restarted_infos)
427 END IF
428
429 ! Core-Shell information "restarted" only when strictly necessary
430 CALL section_vals_val_get(r_section, "RESTART_SHELL_POS", l_val=flag)
431 IF (flag) THEN
432 section => section_vals_get_subs_vals(section1, "SHELL_COORD")
433 CALL section_vals_set_subs_vals(section2, "SHELL_COORD", section)
434 IF (check_restart(section1, section2, "SHELL_COORD")) &
435 CALL set_restart_info("SHELL COORDINATES", restarted_infos)
436 END IF
437 CALL section_vals_val_get(r_section, "RESTART_CORE_POS", l_val=flag)
438 IF (flag) THEN
439 section => section_vals_get_subs_vals(section1, "CORE_COORD")
440 CALL section_vals_set_subs_vals(section2, "CORE_COORD", section)
441 IF (check_restart(section1, section2, "CORE_COORD")) &
442 CALL set_restart_info("CORE COORDINATES", restarted_infos)
443 END IF
444 CALL section_vals_val_get(r_section, "RESTART_SHELL_VELOCITY", l_val=flag)
445 IF (flag) THEN
446 section => section_vals_get_subs_vals(section1, "SHELL_VELOCITY")
447 CALL section_vals_set_subs_vals(section2, "SHELL_VELOCITY", section)
448 IF (check_restart(section1, section2, "SHELL_VELOCITY")) &
449 CALL set_restart_info("SHELL VELOCITIES", restarted_infos)
450 END IF
451 CALL section_vals_val_get(r_section, "RESTART_CORE_VELOCITY", l_val=flag)
452 IF (flag) THEN
453 section => section_vals_get_subs_vals(section1, "CORE_VELOCITY")
454 CALL section_vals_set_subs_vals(section2, "CORE_VELOCITY", section)
455 IF (check_restart(section1, section2, "CORE_VELOCITY")) &
456 CALL set_restart_info("CORE VELOCITIES", restarted_infos)
457 END IF
458 END IF
459 ELSE
460 CALL cp_abort(__location__, &
461 "Error while reading the restart file. Two force_eval have incompatible"// &
462 " subsys.One of them has an allocated subsys while the other has not! Check your"// &
463 " input file or whether the restart file is compatible with the input!")
464 END IF
465 ! QMMM restarts
466 CALL section_vals_val_get(r_section, "RESTART_QMMM", l_val=flag)
467 section1 => section_vals_get_subs_vals3(sections1, "QMMM", i_rep_section=iforce_eval)
468 section2 => section_vals_get_subs_vals3(sections2, "QMMM", i_rep_section=iforce_eval)
469 CALL section_vals_get(section1, explicit=explicit1)
470 CALL section_vals_get(section2, explicit=explicit2)
471 qmmm_check = (explicit1 .AND. explicit2)
472 IF (flag .AND. qmmm_check) THEN
473 CALL set_restart_info("QMMM TRANSLATION VECTOR", restarted_infos)
474 CALL section_vals_val_get(section1, "INITIAL_TRANSLATION_VECTOR", r_vals=vec)
475 ALLOCATE (work(3))
476 work = vec
477 CALL section_vals_val_set(section2, "INITIAL_TRANSLATION_VECTOR", r_vals_ptr=work)
478 END IF
479 ! BSSE restarts
480 CALL section_vals_val_get(r_section, "RESTART_BSSE", l_val=flag)
481 section1 => section_vals_get_subs_vals3(sections1, "BSSE", i_rep_section=iforce_eval)
482 section2 => section_vals_get_subs_vals3(sections2, "BSSE", i_rep_section=iforce_eval)
483 CALL section_vals_get(section1, explicit=explicit1)
484 CALL section_vals_get(section2, explicit=explicit2)
485 bsse_check = (explicit1 .AND. explicit2)
486 IF (flag .AND. bsse_check) THEN
487 section => section_vals_get_subs_vals(section1, "FRAGMENT_ENERGIES")
488 CALL section_vals_set_subs_vals(section2, "FRAGMENT_ENERGIES", section)
489 CALL set_restart_info("BSSE FRAGMENT ENERGIES", restarted_infos)
490 END IF
491 END DO
492
493 CALL section_vals_val_get(r_section, "RESTART_COUNTERS", l_val=flag)
494 IF (flag) THEN
495 IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
496 CALL section_vals_val_get(restart_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
497 CALL section_vals_val_set(input_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
498 CALL section_vals_val_get(restart_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
499 CALL section_vals_val_set(input_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
500 CALL section_vals_val_get(restart_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
501 CALL section_vals_val_set(input_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
502 CALL set_restart_info("MD COUNTERS", restarted_infos)
503 END IF
504 !
505 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
506 ! GEO_OPT
507 CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
508 CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
509 CALL set_restart_info("GEO_OPT COUNTERS", restarted_infos)
510 ! ROT_OPT
511 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT")) THEN
512 CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
513 i_val=myi)
514 CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
515 i_val=myi)
516 CALL set_restart_info("ROT_OPT COUNTERS", restarted_infos)
517 END IF
518 END IF
519 !
520 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
521 ! CELL_OPT
522 CALL section_vals_val_get(restart_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
523 CALL section_vals_val_set(input_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
524 CALL set_restart_info("CELL_OPT COUNTERS", restarted_infos)
525 END IF
526 !
527 IF (check_restart(input_file, restart_file, "OPTIMIZE_INPUT")) THEN
528 CALL section_vals_val_get(restart_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
529 CALL section_vals_val_set(input_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
530 CALL set_restart_info("OPTIMIZE_INPUT ITERATION NUMBER", restarted_infos)
531 END IF
532 !
533 IF (check_restart(input_file, restart_file, "MOTION%PINT")) THEN
534 ! PINT
535 CALL section_vals_val_get(restart_file, "MOTION%PINT%ITERATION", i_val=myi)
536 CALL section_vals_val_set(input_file, "MOTION%PINT%ITERATION", i_val=myi)
537 CALL set_restart_info("PINT ITERATION NUMBER", restarted_infos)
538 END IF
539 !
540 CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag2)
541 IF (flag2 .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
542 CALL section_vals_val_get(restart_file, &
543 "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
544 CALL section_vals_val_set(input_file, &
545 "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
546 CALL section_vals_val_get(restart_file, &
547 "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
548 CALL section_vals_val_set(input_file, &
549 "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
550 !RG Adaptive hills
551 CALL section_vals_val_get(restart_file, &
552 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
553 CALL section_vals_val_set(input_file, &
554 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
555 CALL section_vals_val_get(restart_file, &
556 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
557 CALL section_vals_val_set(input_file, &
558 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
559 !RG Adaptive hills
560 CALL set_restart_info("METADYNAMIC COUNTERS", restarted_infos)
561 END IF
562 END IF
563
564 CALL section_vals_val_get(r_section, "RESTART_AVERAGES", l_val=flag)
565 IF (flag) THEN
566 IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
567 rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES")
568 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES", rep_sections)
569 CALL set_restart_info("MD AVERAGES", restarted_infos)
570 END IF
571 END IF
572
573 CALL section_vals_val_get(r_section, "RESTART_BAND", l_val=flag)
574 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%BAND")) THEN
575 rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%BAND%REPLICA")
576 CALL section_vals_set_subs_vals(input_file, "MOTION%BAND%REPLICA", rep_sections)
577 CALL set_restart_info("BAND CALCULATION", restarted_infos)
578 END IF
579
580 CALL section_vals_val_get(r_section, "RESTART_OPTIMIZE_INPUT_VARIABLES", l_val=flag)
581 IF (flag .AND. check_restart(input_file, restart_file, "OPTIMIZE_INPUT%VARIABLE")) THEN
582 rep_sections => section_vals_get_subs_vals(restart_file, "OPTIMIZE_INPUT%VARIABLE")
583 CALL section_vals_set_subs_vals(input_file, "OPTIMIZE_INPUT%VARIABLE", rep_sections)
584 CALL set_restart_info("OPTIMIZE_INPUT: VARIABLES", restarted_infos)
585 END IF
586
587 CALL section_vals_val_get(r_section, "RESTART_BAROSTAT", l_val=flag)
588 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")) THEN
589 section => section_vals_get_subs_vals(restart_file, &
590 "MOTION%MD%BAROSTAT%MASS")
591 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%MASS", &
592 section)
593 section => section_vals_get_subs_vals(restart_file, &
594 "MOTION%MD%BAROSTAT%VELOCITY")
595 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%VELOCITY", &
596 section)
597 CALL set_restart_info("BAROSTAT", restarted_infos)
598 END IF
599
600 flag = check_restart(input_file, restart_file, "MOTION%MD")
601 IF (flag) THEN
602 CALL section_vals_val_get(input_file, "MOTION%MD%ENSEMBLE", i_val=ensemble)
603 IF (ensemble == npt_i_ensemble .OR. ensemble == npt_f_ensemble .OR. ensemble == npt_ia_ensemble) THEN
604 CALL section_vals_val_get(r_section, "RESTART_BAROSTAT_THERMOSTAT", l_val=flag)
605 check = check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")
606 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%BAROSTAT%THERMOSTAT", &
607 check=check)
608 IF (flag .AND. check) CALL set_restart_info("THERMOSTAT OF BAROSTAT", restarted_infos)
609 END IF
610 END IF
611
612 check = check_restart(input_file, restart_file, "MOTION%MD%SHELL")
613 IF (check) THEN
614 CALL section_vals_val_get(r_section, "RESTART_SHELL_THERMOSTAT", l_val=flag)
615 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%SHELL%THERMOSTAT")
616 CALL set_restart_info("SHELL THERMOSTAT", restarted_infos)
617 END IF
618
619 CALL section_vals_val_get(r_section, "RESTART_THERMOSTAT", l_val=flag)
620 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%THERMOSTAT")
621 IF (flag) CALL set_restart_info("PARTICLE THERMOSTAT", restarted_infos)
622
623 CALL section_vals_val_get(r_section, "RESTART_CONSTRAINT", l_val=flag)
624 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%CONSTRAINT")) THEN
625 section => section_vals_get_subs_vals(restart_file, "MOTION%CONSTRAINT")
626 CALL section_vals_set_subs_vals(input_file, "MOTION%CONSTRAINT", section)
627 CALL set_restart_info("CONSTRAINTS/RESTRAINTS", restarted_infos)
628 END IF
629
630 CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag)
631 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
632 section => section_vals_get_subs_vals(restart_file, &
633 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
634 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS", &
635 section)
636 section => section_vals_get_subs_vals(restart_file, &
637 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
638 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE", &
639 section)
640 section => section_vals_get_subs_vals(restart_file, &
641 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
642 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT", &
643 section)
644 section => section_vals_get_subs_vals(restart_file, &
645 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
646 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT", &
647 section)
648 ! Extended Lagrangian
649 section => section_vals_get_subs_vals(restart_file, &
650 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
651 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0", &
652 section)
653 section => section_vals_get_subs_vals(restart_file, &
654 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
655 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP", &
656 section)
657 section => section_vals_get_subs_vals(restart_file, &
658 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
659 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS", &
660 section)
661 section => section_vals_get_subs_vals(restart_file, &
662 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
663 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS", &
664 section)
665 CALL set_restart_info("METADYNAMICS", restarted_infos)
666 END IF
667
668 CALL section_vals_val_get(r_section, "RESTART_TEMPERATURE_ANNEALING", l_val=flag)
669 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD")) THEN
670 CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE_ANNEALING", r_val=myt, explicit=explicit1)
671 IF ((.NOT. explicit1) .OR. (abs(1._dp - myt) <= 1.e-10_dp)) THEN
672 CALL cp_warn(__location__, &
673 "I'm about to override the input temperature "// &
674 "with the temperature found in external restart "// &
675 "but TEMPERATURE_ANNEALING isn't explicitly given or it is set to 1.")
676 END IF
677 CALL section_vals_val_get(restart_file, "MOTION%MD%TEMPERATURE", r_val=myt, explicit=explicit1)
678 IF (explicit1) THEN
679 CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE", r_val=myt)
680 ELSE
681 CALL cp_warn(__location__, &
682 "I'm not going to override the input temperature "// &
683 "since the temperature isn't explicitly given in the external restart.")
684 END IF
685 END IF
686
687 CALL section_vals_val_get(r_section, "RESTART_WALKERS", l_val=flag)
688 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS")) THEN
689 CALL section_vals_val_get(restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
690 i_vals=rwalkers_status)
691 ALLOCATE (iwalkers_status(SIZE(rwalkers_status)))
692 iwalkers_status = rwalkers_status
693 CALL section_vals_val_set(input_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
694 i_vals_ptr=iwalkers_status)
695 CALL set_restart_info("WALKERS INFO", restarted_infos)
696 END IF
697
698 CALL section_vals_val_get(r_section, "RESTART_DIMER", l_val=flag)
699 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER")) THEN
700 section => section_vals_get_subs_vals(restart_file, &
701 "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR")
702 CALL section_vals_set_subs_vals(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR", &
703 section)
704 CALL set_restart_info("DIMER TRANSITION STATE SEARCH", restarted_infos)
705 END IF
706
707 CALL section_vals_val_get(r_section, "CUSTOM_PATH", n_rep_val=n_rep_val)
708 DO i_rep_val = 1, n_rep_val
709 CALL section_vals_val_get(r_section, "CUSTOM_PATH", i_rep_val=i_rep_val, c_val=path)
710 IF (path /= " ") THEN
711 section => section_vals_get_subs_vals(restart_file, path)
712 CALL section_vals_set_subs_vals(input_file, path, section)
713 CALL set_restart_info("USER RESTART: "//trim(path), restarted_infos)
714 END IF
715 END DO
716
717 CALL section_vals_val_get(r_section, "RESTART_RTP", l_val=flag)
718 ! IF(flag.AND.check_restart(input_file, restart_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")) THEN
719 IF (flag) THEN
720 section => section_vals_get_subs_vals(restart_file, &
721 "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
722 CALL section_vals_val_get(section, "INITIAL_WFN", i_val=myi)
723 CALL section_vals_val_set(input_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION%INITIAL_WFN", &
724 i_val=myi)
725 CALL set_restart_info("REAL TIME PROPAGATION", restarted_infos)
726 END IF
727
728 ! PIMD
729 CALL section_vals_val_get(r_section, "RESTART_PINT_POS", l_val=flag)
730 IF (flag) THEN
731 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%COORD")
732 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%COORD", section)
733 CALL set_restart_info("PINT BEAD POSITIONS", restarted_infos)
734 END IF
735 CALL section_vals_val_get(r_section, "RESTART_PINT_VEL", l_val=flag)
736 IF (flag) THEN
737 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%VELOCITY")
738 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%VELOCITY", section)
739 CALL set_restart_info("PINT BEAD VELOCITIES", restarted_infos)
740 END IF
741 CALL section_vals_val_get(r_section, "RESTART_PINT_NOSE", l_val=flag)
742 IF (flag) THEN
743 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%COORD")
744 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%COORD", section)
745 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%VELOCITY")
746 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%VELOCITY", section)
747 CALL set_restart_info("PINT NOSE THERMOSTAT", restarted_infos)
748 END IF
749 CALL section_vals_val_get(r_section, "RESTART_PINT_GLE", l_val=flag)
750 IF (flag) THEN
751 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%GLE")
752 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%GLE", section)
753 CALL set_restart_info("PINT GLE THERMOSTAT", restarted_infos)
754 END IF
755
756 ! PIMC
757 !
758 CALL section_vals_val_get(r_section, "RESTART_HELIUM_POS", l_val=flag)
759 IF (flag) THEN
760 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
761 explicit=explicit1)
762 IF (.NOT. explicit1) THEN
763 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
764 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
765 END IF
766 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%COORD")
767 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%COORD", section)
768 CALL set_restart_info("HELIUM BEAD POSITIONS", restarted_infos)
769 END IF
770 !
771 CALL section_vals_val_get(r_section, "RESTART_HELIUM_PERMUTATION", l_val=flag)
772 IF (flag) THEN
773 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
774 explicit=explicit1)
775 IF (.NOT. explicit1) THEN
776 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
777 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
778 END IF
779 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%PERM")
780 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%PERM", section)
781 CALL set_restart_info("HELIUM PERMUTATION STATE", restarted_infos)
782 END IF
783 !
784 CALL section_vals_val_get(r_section, "RESTART_HELIUM_FORCE", l_val=flag)
785 IF (flag) THEN
786 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
787 explicit=explicit1)
788 IF (.NOT. explicit1) THEN
789 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
790 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
791 END IF
792 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%FORCE")
793 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%FORCE", section)
794 CALL set_restart_info("HELIUM FORCES ON SOLUTE", restarted_infos)
795 END IF
796 !
797 CALL section_vals_val_get(r_section, "RESTART_HELIUM_RNG", l_val=flag)
798 IF (flag) THEN
799 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
800 explicit=explicit1)
801 IF (.NOT. explicit1) THEN
802 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
803 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
804 END IF
805 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RNG_STATE")
806 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RNG_STATE", section)
807 CALL set_restart_info("HELIUM RNG STATE", restarted_infos)
808 END IF
809 !
810 !
811 CALL section_vals_val_get(r_section, "RESTART_HELIUM_DENSITIES", l_val=flag)
812 IF (flag) THEN
813 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
814 explicit=explicit1)
815 IF (.NOT. explicit1) THEN
816 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
817 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
818 END IF
819 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RHO")
820 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RHO", section)
821 CALL set_restart_info("HELIUM DENSITIES", restarted_infos)
822 END IF
823 !
824 CALL section_vals_val_set(r_section, "RESTART_FILE_NAME", c_val=" ")
825 CALL section_vals_release(restart_file)
826 CALL release_restart_info(restarted_infos, r_file_path, binary_restart_file, &
827 output_unit)
828 END block
829 END IF
830 CALL timestop(handle)
831 END SUBROUTINE handle_ext_restart
832
833! **************************************************************************************************
834!> \brief store information on the restarted quantities
835!> \param label ...
836!> \param restarted_infos ...
837!> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
838! **************************************************************************************************
839 SUBROUTINE set_restart_info(label, restarted_infos)
840
841 CHARACTER(LEN=*), INTENT(IN) :: label
842 CHARACTER(LEN=default_string_length), &
843 DIMENSION(:), POINTER :: restarted_infos
844
845 INTEGER :: isize
846
847 isize = 0
848 IF (ASSOCIATED(restarted_infos)) isize = SIZE(restarted_infos)
849 isize = isize + 1
850 CALL reallocate(restarted_infos, 1, isize)
851 restarted_infos(isize) = trim(label)
852
853 END SUBROUTINE set_restart_info
854
855! **************************************************************************************************
856!> \brief dumps on output the information on the information effectively restarted
857!> \param restarted_infos ...
858!> \param r_file_path ...
859!> \param binary_restart_file ...
860!> \param output_unit ...
861!> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
862! **************************************************************************************************
863 SUBROUTINE release_restart_info(restarted_infos, r_file_path, &
864 binary_restart_file, output_unit)
865 CHARACTER(LEN=default_string_length), &
866 DIMENSION(:), POINTER :: restarted_infos
867 CHARACTER(LEN=*), INTENT(IN) :: r_file_path, binary_restart_file
868 INTEGER, INTENT(IN) :: output_unit
869
870 INTEGER :: i, j
871
872 IF (output_unit > 0 .AND. ASSOCIATED(restarted_infos)) THEN
873 WRITE (output_unit, '(1X,79("*"))')
874 WRITE (output_unit, '(1X,"*",T30,A,T80,"*")') " RESTART INFORMATION "
875 WRITE (output_unit, '(1X,79("*"))')
876 WRITE (output_unit, '(1X,"*",T80,"*")')
877 i = 1
878 WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " RESTART FILE NAME: ", &
879 r_file_path(53*(i - 1) + 1:53*i)
880 DO i = 2, ceiling(real(len_trim(r_file_path), kind=dp)/53.0_dp)
881 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') r_file_path(53*(i - 1) + 1:53*i)
882 END DO
883 IF (len_trim(binary_restart_file) > 0) THEN
884 i = 1
885 WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " BINARY RESTART FILE: ", &
886 binary_restart_file(53*(i - 1) + 1:53*i)
887 DO i = 2, ceiling(real(len_trim(binary_restart_file), kind=dp)/53.0_dp)
888 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') binary_restart_file(53*(i - 1) + 1:53*i)
889 END DO
890 END IF
891 WRITE (output_unit, '(1X,"*",T80,"*")')
892 WRITE (output_unit, '(1X,"*", A,T80,"*")') " RESTARTED QUANTITIES: "
893 DO j = 1, SIZE(restarted_infos)
894 DO i = 1, ceiling(real(len_trim(restarted_infos(j)), kind=dp)/53.0_dp)
895 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') restarted_infos(j) (53*(i - 1) + 1:53*i)
896 END DO
897 END DO
898 WRITE (output_unit, '(1X,79("*"),/)')
899 END IF
900 IF (ASSOCIATED(restarted_infos)) THEN
901 DEALLOCATE (restarted_infos)
902 END IF
903 END SUBROUTINE release_restart_info
904
905! **************************************************************************************************
906!> \brief Possibly restart thermostats information
907!> \param flag ...
908!> \param input_file the input file to initialize
909!> \param restart_file ...
910!> \param path ...
911!> \param check ...
912!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
913! **************************************************************************************************
914 SUBROUTINE restart_thermostat(flag, input_file, restart_file, path, check)
915 LOGICAL, INTENT(IN) :: flag
916 TYPE(section_vals_type), POINTER :: input_file, restart_file
917 CHARACTER(LEN=*), INTENT(IN) :: path
918 LOGICAL, INTENT(IN), OPTIONAL :: check
919
920 INTEGER :: input_region, input_type, &
921 restart_region, restart_type
922 LOGICAL :: check_loc, skip_other_checks
923 TYPE(section_vals_type), POINTER :: section
924
925 check_loc = check_restart(input_file, restart_file, trim(path))
926 skip_other_checks = PRESENT(check)
927 IF (skip_other_checks) check_loc = check
928 IF (flag .AND. check_loc) THEN
929 ! Let's check if the thermostat type is different otherwise it does not make any
930 ! sense to do any kind of restart
931 CALL section_vals_val_get(input_file, trim(path)//"%TYPE", i_val=input_type)
932 CALL section_vals_val_get(restart_file, trim(path)//"%TYPE", i_val=restart_type)
933
934 IF (input_type == do_thermo_same_as_part) THEN
935 CALL section_vals_val_get(input_file, "MOTION%MD%THERMOSTAT%TYPE", i_val=input_type)
936 END IF
937
938 IF (skip_other_checks) THEN
939 input_region = do_region_global
940 restart_region = do_region_global
941 ELSE
942 ! Also the regions must be the same..
943 CALL section_vals_val_get(input_file, trim(path)//"%REGION", i_val=input_region)
944 CALL section_vals_val_get(restart_file, trim(path)//"%REGION", i_val=restart_region)
945 END IF
946
947 IF ((input_type == restart_type) .AND. (input_region == restart_region)) THEN
948 SELECT CASE (input_type)
949 CASE (do_thermo_nose)
950 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%COORD")
951 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%COORD", section)
952
953 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%VELOCITY")
954 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%VELOCITY", section)
955
956 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%MASS")
957 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%MASS", section)
958
959 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%FORCE")
960 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%FORCE", section)
961 CASE (do_thermo_csvr)
962 section => section_vals_get_subs_vals(restart_file, trim(path)//"%CSVR%THERMOSTAT_ENERGY")
963 CALL section_vals_set_subs_vals(input_file, trim(path)//"%CSVR%THERMOSTAT_ENERGY", section)
964 section => section_vals_get_subs_vals(restart_file, trim(path)//"%CSVR%RNG_INIT")
965 CALL section_vals_set_subs_vals(input_file, trim(path)//"%CSVR%RNG_INIT", section)
966 CASE (do_thermo_gle)
967 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%THERMOSTAT_ENERGY")
968 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%THERMOSTAT_ENERGY", section)
969 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%RNG_INIT")
970 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%RNG_INIT", section)
971 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%S")
972 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%S", section)
973 CASE (do_thermo_al)
974 section => section_vals_get_subs_vals(restart_file, trim(path)//"%AD_LANGEVIN%CHI")
975 CALL section_vals_set_subs_vals(input_file, trim(path)//"%AD_LANGEVIN%CHI", section)
976 section => section_vals_get_subs_vals(restart_file, trim(path)//"%AD_LANGEVIN%MASS")
977 CALL section_vals_set_subs_vals(input_file, trim(path)//"%AD_LANGEVIN%MASS", section)
978 END SELECT
979 ELSE
980 IF (input_type /= restart_type) &
981 CALL cp_warn(__location__, &
982 "Requested to restart thermostat: "//trim(path)//". The thermostat "// &
983 "specified in the input file and the information present in the restart "// &
984 "file do not match the same type of thermostat! Restarting is not possible! "// &
985 "Thermostat will not be restarted! ")
986 IF (input_region /= restart_region) &
987 CALL cp_warn(__location__, &
988 "Requested to restart thermostat: "//trim(path)//". The thermostat "// &
989 "specified in the input file and the information present in the restart "// &
990 "file do not match the same type of REGION! Restarting is not possible! "// &
991 "Thermostat will not be restarted! ")
992 END IF
993 END IF
994 END SUBROUTINE restart_thermostat
995
996! **************************************************************************************************
997!> \brief Checks if there are the proper conditions to do a restart
998!> \param input_file the input file to initialize
999!> \param restart_file ...
1000!> \param tag_section ...
1001!> \return ...
1002!> \author teo
1003! **************************************************************************************************
1004 FUNCTION check_restart(input_file, restart_file, tag_section) RESULT(do_restart)
1005 TYPE(section_vals_type), POINTER :: input_file, restart_file
1006 CHARACTER(LEN=*), INTENT(IN) :: tag_section
1007 LOGICAL :: do_restart
1008
1009 CHARACTER(len=*), PARAMETER :: routinen = 'check_restart'
1010
1011 INTEGER :: handle
1012 LOGICAL :: explicit1, explicit2
1013 TYPE(section_vals_type), POINTER :: work_section
1014
1015 CALL timeset(routinen, handle)
1016 NULLIFY (work_section)
1017 work_section => section_vals_get_subs_vals(input_file, trim(tag_section))
1018 CALL section_vals_get(work_section, explicit=explicit1)
1019 work_section => section_vals_get_subs_vals(restart_file, trim(tag_section))
1020 CALL section_vals_get(work_section, explicit=explicit2)
1021
1022 do_restart = explicit1 .AND. explicit2
1023 CALL timestop(handle)
1024 END FUNCTION check_restart
1025
1026! **************************************************************************************************
1027!> \brief Removes section used to restart a calculation from an
1028!> input file in memory
1029!> \param input_file the input file to initialize
1030!> \author teo
1031! **************************************************************************************************
1032 SUBROUTINE remove_restart_info(input_file)
1033 TYPE(section_vals_type), POINTER :: input_file
1034
1035 CHARACTER(len=*), PARAMETER :: routinen = 'remove_restart_info'
1036
1037 INTEGER :: handle, iforce_eval, nforce_eval1
1038 LOGICAL :: explicit1
1039 TYPE(section_vals_type), POINTER :: md_section, motion_section, section1, &
1040 section_to_delete, sections1, &
1041 work_section
1042
1043 CALL timeset(routinen, handle)
1044
1045 NULLIFY (work_section)
1046 section_to_delete => section_vals_get_subs_vals(input_file, "EXT_RESTART")
1047 CALL section_vals_remove_values(section_to_delete)
1048 sections1 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
1049 CALL section_vals_get(sections1, n_repetition=nforce_eval1)
1050
1051 DO iforce_eval = 1, nforce_eval1
1052 section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", i_rep_section=iforce_eval)
1053 section_to_delete => section_vals_get_subs_vals(section1, "COORD")
1054 CALL section_vals_remove_values(section_to_delete)
1055 section_to_delete => section_vals_get_subs_vals(section1, "VELOCITY")
1056 CALL section_vals_remove_values(section_to_delete)
1057 END DO
1058
1059 motion_section => section_vals_get_subs_vals(input_file, "MOTION")
1060 md_section => section_vals_get_subs_vals(motion_section, "MD")
1061 CALL section_vals_get(md_section, explicit=explicit1)
1062 IF (explicit1) THEN
1063 CALL section_vals_val_unset(md_section, "STEP_START_VAL")
1064 CALL section_vals_val_unset(md_section, "TIME_START_VAL")
1065 CALL section_vals_val_unset(md_section, "ECONS_START_VAL")
1066 END IF
1067 work_section => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN")
1068 CALL section_vals_get(work_section, explicit=explicit1)
1069 IF (explicit1) THEN
1070 CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%STEP_START_VAL")
1071 CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%NHILLS_START_VAL")
1072 END IF
1073 section_to_delete => section_vals_get_subs_vals(motion_section, "BAND%REPLICA")
1074 CALL section_vals_remove_values(section_to_delete)
1075 section_to_delete => section_vals_get_subs_vals(md_section, "AVERAGES%RESTART_AVERAGES")
1076 CALL section_vals_remove_values(section_to_delete)
1077 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%COORD")
1078 CALL section_vals_remove_values(section_to_delete)
1079 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%VELOCITY")
1080 CALL section_vals_remove_values(section_to_delete)
1081 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%MASS")
1082 CALL section_vals_remove_values(section_to_delete)
1083 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%FORCE")
1084 CALL section_vals_remove_values(section_to_delete)
1085 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%MASS")
1086 CALL section_vals_remove_values(section_to_delete)
1087 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%VELOCITY")
1088 CALL section_vals_remove_values(section_to_delete)
1089 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%COORD")
1090 CALL section_vals_remove_values(section_to_delete)
1091 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%VELOCITY")
1092 CALL section_vals_remove_values(section_to_delete)
1093 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%MASS")
1094 CALL section_vals_remove_values(section_to_delete)
1095 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%FORCE")
1096 CALL section_vals_remove_values(section_to_delete)
1097 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%COORD")
1098 CALL section_vals_remove_values(section_to_delete)
1099 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%VELOCITY")
1100 CALL section_vals_remove_values(section_to_delete)
1101 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%MASS")
1102 CALL section_vals_remove_values(section_to_delete)
1103 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%FORCE")
1104 CALL section_vals_remove_values(section_to_delete)
1105 ! Constrained/Restrained section
1106 section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%FIX_ATOM_RESTART")
1107 CALL section_vals_remove_values(section_to_delete)
1108 section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%COLVAR_RESTART")
1109 CALL section_vals_remove_values(section_to_delete)
1110 ! Free energies restarts
1111 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
1112 CALL section_vals_remove_values(section_to_delete)
1113 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
1114 CALL section_vals_remove_values(section_to_delete)
1115 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
1116 CALL section_vals_remove_values(section_to_delete)
1117 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
1118 CALL section_vals_remove_values(section_to_delete)
1119 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
1120 CALL section_vals_remove_values(section_to_delete)
1121 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
1122 CALL section_vals_remove_values(section_to_delete)
1123 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
1124 CALL section_vals_remove_values(section_to_delete)
1125 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
1126 CALL section_vals_remove_values(section_to_delete)
1127 CALL timestop(handle)
1128 END SUBROUTINE remove_restart_info
1129
1130! **************************************************************************************************
1131!> \brief This subroutine controls the defaults for the restartable quantities..
1132!> \param r_section ...
1133!> \author teo - University of Zurich - 09.2007 [tlaino]
1134! **************************************************************************************************
1135 SUBROUTINE handle_defaults_restart(r_section)
1136 TYPE(section_vals_type), POINTER :: r_section
1137
1138 CHARACTER(len=*), PARAMETER :: routinen = 'handle_defaults_restart'
1139
1140 INTEGER :: handle, ik, nval
1141 LOGICAL :: restart_default
1142 TYPE(keyword_type), POINTER :: keyword
1143 TYPE(section_type), POINTER :: section
1144
1145 CALL timeset(routinen, handle)
1146 NULLIFY (keyword, section)
1147 CALL section_vals_get(r_section, section=section)
1148 CALL section_vals_val_get(r_section, "RESTART_DEFAULT", l_val=restart_default)
1149 DO ik = -1, section%n_keywords
1150 keyword => section%keywords(ik)%keyword
1151 IF (ASSOCIATED(keyword)) THEN
1152 IF (keyword%type_of_var == logical_t .AND. keyword%names(1) (1:8) == "RESTART_") THEN
1153 IF (trim(keyword%names(1)) == "RESTART_DEFAULT") cycle
1154 CALL section_vals_val_get(r_section, keyword%names(1), n_rep_val=nval)
1155 IF (nval == 0) THEN
1156 ! User didn't specify any value, use the value of the RESTART_DEFAULT keyword..
1157 CALL section_vals_val_set(r_section, keyword%names(1), l_val=restart_default)
1158 END IF
1159 END IF
1160 END IF
1161 END DO
1162 CALL timestop(handle)
1163
1164 END SUBROUTINE handle_defaults_restart
1165
1166END MODULE input_cp2k_check
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
memory_utilities::reallocate
Definition memory_utilities.F:27
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_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_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_set_release
subroutine, public cp_unit_set_release(unit_set)
releases the given unit set
Definition cp_units.F:1298
cp_units::cp_unit_set_create
subroutine, public cp_unit_set_create(unit_set, name)
initializes the given unit set
Definition cp_units.F:1227
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_thermo_nose
integer, parameter, public do_thermo_nose
Definition input_constants.F:111
input_constants::xc_funct_tpss
integer, parameter, public xc_funct_tpss
Definition input_constants.F:555
input_constants::xc_funct_xwpbe
integer, parameter, public xc_funct_xwpbe
Definition input_constants.F:555
input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition input_constants.F:555
input_constants::xc_funct_olyp
integer, parameter, public xc_funct_olyp
Definition input_constants.F:555
input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition input_constants.F:555
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:555
input_constants::npt_i_ensemble
integer, parameter, public npt_i_ensemble
Definition input_constants.F:96
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:599
input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition input_constants.F:555
input_constants::xc_funct_beefvdw
integer, parameter, public xc_funct_beefvdw
Definition input_constants.F:555
input_constants::xc_funct_pade
integer, parameter, public xc_funct_pade
Definition input_constants.F:555
input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition input_constants.F:555
input_constants::do_thermo_al
integer, parameter, public do_thermo_al
Definition input_constants.F:111
input_constants::do_thermo_csvr
integer, parameter, public do_thermo_csvr
Definition input_constants.F:111
input_constants::mimic_run
integer, parameter, public mimic_run
Definition input_constants.F:122
input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:606
input_constants::do_thermo_gle
integer, parameter, public do_thermo_gle
Definition input_constants.F:111
input_constants::npt_ia_ensemble
integer, parameter, public npt_ia_ensemble
Definition input_constants.F:96
input_constants::npt_f_ensemble
integer, parameter, public npt_f_ensemble
Definition input_constants.F:96
input_constants::do_region_global
integer, parameter, public do_region_global
Definition input_constants.F:415
input_constants::negf_run
integer, parameter, public negf_run
Definition input_constants.F:122
input_constants::do_qs
integer, parameter, public do_qs
Definition input_constants.F:48
input_constants::xc_funct_b3lyp
integer, parameter, public xc_funct_b3lyp
Definition input_constants.F:555
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:555
input_constants::xc_funct_hcth120
integer, parameter, public xc_funct_hcth120
Definition input_constants.F:555
input_constants::do_thermo_same_as_part
integer, parameter, public do_thermo_same_as_part
Definition input_constants.F:111
input_cp2k_check
checks the input and perform some automatic "magic" on it
Definition input_cp2k_check.F:14
input_cp2k_check::check_cp2k_input
subroutine, public check_cp2k_input(input_declaration, input_file, para_env, output_unit)
performs further checks on an input that parsed successfully
Definition input_cp2k_check.F:65
input_cp2k_check::remove_restart_info
subroutine, public remove_restart_info(input_file)
Removes section used to restart a calculation from an input file in memory.
Definition input_cp2k_check.F:1033
input_cp2k_check::xc_functionals_expand
subroutine, public xc_functionals_expand(functionals, xc_section)
expand a shortcutted functional section
Definition input_cp2k_check.F:168
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_parsing
routines that parse the input
Definition input_parsing.F:14
input_parsing::section_vals_parse
recursive subroutine, public section_vals_parse(section_vals, parser, default_units, root_section)
...
Definition input_parsing.F:67
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_unset
subroutine, public section_vals_val_unset(section_vals, keyword_name, i_rep_section, i_rep_val)
unsets (removes) the requested value (if it is a keyword repetitions removes the repetition,...
Definition input_section_types.F:1354
input_section_types::section_vals_create
recursive subroutine, public section_vals_create(section_vals, section)
creates a object where to store the values of a section
Definition input_section_types.F:608
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_vals_get_subs_vals2
type(section_vals_type) function, pointer, public section_vals_get_subs_vals2(section_vals, i_section, i_rep_section)
returns the values of the n-th non default subsection (null if no such section exists (not so many no...
Definition input_section_types.F:786
input_section_types::section_vals_remove_values
subroutine, public section_vals_remove_values(section_vals)
removes the values of a repetition of the section
Definition input_section_types.F:896
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_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_get_subs_vals3
type(section_vals_type) function, pointer, public section_vals_get_subs_vals3(section_vals, subsection_name, i_rep_section)
returns the values of the n-th non default subsection (null if no such section exists (not so many no...
Definition input_section_types.F:824
input_section_types::section_vals_set_subs_vals
subroutine, public section_vals_set_subs_vals(section_vals, subsection_name, new_section_vals, i_rep_section)
replaces of the requested subsection with the one given
Definition input_section_types.F:1705
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
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:653
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::logical_t
integer, parameter, public logical_t
Definition input_val_types.F:41
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
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
xc_input_constants
input constants for xc
Definition xc_input_constants.F:10
xc_input_constants::do_vwn5
integer, parameter, public do_vwn5
Definition xc_input_constants.F:30
cp_parser_types::cp_parser_type
represent a parser
Definition cp_parser_types.F:77
cp_units::cp_unit_set_type
stores the default units to be used
Definition cp_units.F:149
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
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:729