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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 2000-2025 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_region_global, do_thermo_al, do_thermo_csvr, do_thermo_gle, do_thermo_nose, &
24 do_thermo_same_as_part, negf_run, npt_f_ensemble, npt_i_ensemble, npt_ia_ensemble, &
25 vdw_nl_lmkll, xc_funct_b3lyp, xc_funct_beefvdw, xc_funct_blyp, xc_funct_bp, &
26 xc_funct_hcth120, xc_funct_no_shortcut, xc_funct_olyp, xc_funct_pade, xc_funct_pbe, &
27 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 :: handle, iforce_eval, nforce_eval, &
73 run_type
74 LOGICAL :: explicit, explicit_embed, explicit_mix
75 TYPE(section_vals_type), POINTER :: section, section1, section2, section3, &
76 section4, sections
77
78 CALL timeset(routinen, handle)
79 cpassert(ASSOCIATED(input_file))
80 cpassert(input_file%ref_count > 0)
81 ! ext_restart
82 IF (PRESENT(output_unit)) &
83 CALL handle_ext_restart(input_declaration, input_file, para_env, output_unit)
84
85 ! checks on force_eval section
86 sections => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
87 CALL section_vals_get(sections, n_repetition=nforce_eval)
88
89 ! multiple force_eval only if present RESPA, or MIXED or EMBED calculation is performed
90 section2 => section_vals_get_subs_vals(input_file, "MOTION%MD%RESPA")
91 CALL section_vals_get(section2, explicit=explicit)
92 DO iforce_eval = 1, nforce_eval
93 section3 => section_vals_get_subs_vals(sections, "MIXED", &
94 i_rep_section=iforce_eval)
95 CALL section_vals_get(section3, explicit=explicit_mix)
96 IF (explicit_mix) EXIT
97 END DO
98 DO iforce_eval = 1, nforce_eval
99 section4 => section_vals_get_subs_vals(sections, "EMBED", &
100 i_rep_section=iforce_eval)
101 CALL section_vals_get(section4, explicit=explicit_embed)
102 IF (explicit_embed) EXIT
103 END DO
104 ! also allow multiple force_eval for NEGF run
105 CALL section_vals_val_get(input_file, "GLOBAL%RUN_TYPE", i_val=run_type)
106
107 IF (((explicit .AND. (nforce_eval == 1)) .OR. (.NOT. explicit .AND. (nforce_eval > 1))) .AND. run_type /= negf_run) THEN
108 IF ((explicit_mix .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_mix .AND. (nforce_eval > 1))) THEN
109 IF ((explicit_embed .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_embed .AND. (nforce_eval > 1))) THEN
110 CALL cp_abort(__location__, &
111 "Error multiple force_env without RESPA or MIXED or EMBED, or RESPA with one single "// &
112 "or MIXED with only two force_env section.")
113 END IF
114 END IF
115 END IF
116 DO iforce_eval = 1, nforce_eval
117 section => section_vals_get_subs_vals3(sections, "DFT", i_rep_section=iforce_eval)
118 ! xc: expand and fix default for tddfpt
119 section1 => section_vals_get_subs_vals(section, "XC")
120 section2 => section_vals_get_subs_vals(section, "XC%XC_FUNCTIONAL")
121 CALL xc_functionals_expand(section2, section1)
122 section1 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL")
123 section2 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL%XC_FUNCTIONAL")
124 CALL xc_functionals_expand(section2, section1)
125 section1 => section_vals_get_subs_vals(sections, "PROPERTIES%RIXS%XAS_TDP%KERNEL")
126 section2 => section_vals_get_subs_vals(sections, "PROPERTIES%RIXS%XAS_TDP%KERNEL%XC_FUNCTIONAL")
127 CALL xc_functionals_expand(section2, section1)
128 section1 => section_vals_get_subs_vals(section, "ACTIVE_SPACE%XC")
129 section2 => section_vals_get_subs_vals(section, "ACTIVE_SPACE%XC%XC_FUNCTIONAL")
130 CALL xc_functionals_expand(section2, section1)
131 END DO
132
133 CALL timestop(handle)
134 END SUBROUTINE check_cp2k_input
135
136! **************************************************************************************************
137!> \brief expand a shortcutted functional section
138!> \param functionals the functional section to expand
139!> \param xc_section ...
140!> \author fawzi
141! **************************************************************************************************
142 SUBROUTINE xc_functionals_expand(functionals, xc_section)
143 TYPE(section_vals_type), POINTER :: functionals, xc_section
144
145 CHARACTER(LEN=512) :: wrn_msg
146 INTEGER :: ifun, nfun, shortcut
147 TYPE(section_vals_type), POINTER :: xc_fun
148
149 CALL section_vals_val_get(functionals, "_SECTION_PARAMETERS_", &
150 i_val=shortcut)
151
152 ifun = 0
153 nfun = 0
154 DO
155 ifun = ifun + 1
156 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
157 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
158 nfun = nfun + 1
159 END DO
160!
161 IF (shortcut /= xc_funct_no_shortcut .AND. shortcut /= xc_none .AND. nfun > 0) THEN
162 WRITE (wrn_msg, '(A)') "User requested a shortcut while defining an explicit XC functional. "// &
163 "This is not recommended as it could lead to spurious behaviour. Please check input parameters."
164 cpwarn(wrn_msg)
165 END IF
166
167 SELECT CASE (shortcut)
168 CASE (xc_funct_no_shortcut, xc_none)
169 ! nothing to expand
170 CASE (xc_funct_pbe0)
171 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
172 l_val=.true.)
173 CALL section_vals_val_set(functionals, "PBE%SCALE_X", &
174 r_val=0.75_dp)
175 CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
176 r_val=1.0_dp)
177 ! Hartree Fock Exact Exchange
178 CALL section_vals_val_set(xc_section, "HF%FRACTION", &
179 r_val=0.25_dp)
180 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
181 i_val=xc_funct_no_shortcut)
182 CASE (xc_funct_beefvdw)
183 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", & !40% PBEc
184 l_val=.true.)
185 CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
186 r_val=0.3998335231_dp)
187 CALL section_vals_val_set(functionals, "PBE%SCALE_X", & !no PBEx
188 r_val=0.0000000000_dp)
189
190 !PW92 correlation functional from libxc is required.
191 !The cp2k-native PW92 gives disagreeing results (in the 0.01E_H
192 !decimal) and yields inconsistent forces in a DEBUG run.
193 !(rk, 6.3.2014)
194 CALL section_vals_val_set(functionals, "LDA_C_PW%_SECTION_PARAMETERS_", & !60%LDA
195 l_val=.true.)
196 CALL section_vals_val_set(functionals, "LDA_C_PW%SCALE", &
197 r_val=0.6001664769_dp)
198
199 CALL section_vals_val_set(functionals, "BEEF%_SECTION_PARAMETERS_", & !BEEF exchange
200 l_val=.true.)
201
202 !NONLOCAL, LMKLL.
203 CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%DISPERSION_FUNCTIONAL", &
204 i_val=xc_vdw_fun_nonloc)
205 CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%NON_LOCAL%TYPE", &
206 i_val=vdw_nl_lmkll)
207 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
208 i_val=xc_funct_no_shortcut)
209 CASE (xc_funct_b3lyp)
210 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
211 l_val=.true.)
212 CALL section_vals_val_set(functionals, "BECKE88%SCALE_X", &
213 r_val=0.72_dp)
214 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
215 l_val=.true.)
216 CALL section_vals_val_set(functionals, "LYP%SCALE_C", &
217 r_val=0.81_dp)
218 CALL section_vals_val_set(functionals, "VWN%_SECTION_PARAMETERS_", &
219 l_val=.true.)
220 CALL section_vals_val_set(functionals, "VWN%FUNCTIONAL_TYPE", &
221 i_val=do_vwn5)
222 CALL section_vals_val_set(functionals, "VWN%SCALE_C", &
223 r_val=0.19_dp)
224 CALL section_vals_val_set(functionals, "XALPHA%_SECTION_PARAMETERS_", &
225 l_val=.true.)
226 CALL section_vals_val_set(functionals, "XALPHA%SCALE_X", &
227 r_val=0.08_dp)
228 ! Hartree Fock Exact Exchange
229 CALL section_vals_val_set(xc_section, "HF%FRACTION", &
230 r_val=0.20_dp)
231 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
232 i_val=xc_funct_no_shortcut)
233 CASE (xc_funct_blyp)
234 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
235 l_val=.true.)
236 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
237 l_val=.true.)
238 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
239 i_val=xc_funct_no_shortcut)
240 CASE (xc_funct_bp)
241 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
242 l_val=.true.)
243 CALL section_vals_val_set(functionals, "P86C%_SECTION_PARAMETERS_", &
244 l_val=.true.)
245 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
246 i_val=xc_funct_no_shortcut)
247 CASE (xc_funct_pade)
248 CALL section_vals_val_set(functionals, "PADE%_SECTION_PARAMETERS_", &
249 l_val=.true.)
250 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
251 i_val=xc_funct_no_shortcut)
252 CASE (xc_funct_pbe)
253 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
254 l_val=.true.)
255 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
256 i_val=xc_funct_no_shortcut)
257 CASE (xc_funct_xwpbe)
258 CALL section_vals_val_set(functionals, "XWPBE%_SECTION_PARAMETERS_", &
259 l_val=.true.)
260 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
261 i_val=xc_funct_no_shortcut)
262 CASE (xc_funct_tpss)
263 CALL section_vals_val_set(functionals, "TPSS%_SECTION_PARAMETERS_", &
264 l_val=.true.)
265 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
266 i_val=xc_funct_no_shortcut)
267 CASE (xc_funct_olyp)
268 CALL section_vals_val_set(functionals, "OPTX%_SECTION_PARAMETERS_", &
269 l_val=.true.)
270 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
271 l_val=.true.)
272 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
273 i_val=xc_funct_no_shortcut)
274 CASE (xc_funct_hcth120)
275 CALL section_vals_val_set(functionals, "HCTH%_SECTION_PARAMETERS_", &
276 l_val=.true.)
277 CALL section_vals_val_set(functionals, "HCTH%PARAMETER_SET", &
278 i_val=120)
279 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
280 i_val=xc_funct_no_shortcut)
281 CASE default
282 cpabort("unknown shortcut "//trim(adjustl(cp_to_string(shortcut))))
283 END SELECT
284 END SUBROUTINE xc_functionals_expand
285
286! **************************************************************************************************
287!> \brief Replaces the requested sections in the input with those found
288!> in the external restart (EXT_RESTART%RESTART_FILE_NAME).
289!> \param input_declaration ...
290!> \param input_file the input file to initialize
291!> \param para_env ...
292!> \param output_unit ...
293!> \author fawzi
294! **************************************************************************************************
295 SUBROUTINE handle_ext_restart(input_declaration, input_file, para_env, output_unit)
296 TYPE(section_type), POINTER :: input_declaration
297 TYPE(section_vals_type), POINTER :: input_file
298 TYPE(mp_para_env_type), POINTER :: para_env
299 INTEGER, INTENT(IN) :: output_unit
300
301 CHARACTER(len=*), PARAMETER :: routinen = 'handle_ext_restart'
302
303 CHARACTER(default_path_length) :: r_file_path
304 INTEGER :: handle
305 TYPE(section_vals_type), POINTER :: r_section
306
307 CALL timeset(routinen, handle)
308 ! Handle restart file
309 r_section => section_vals_get_subs_vals(input_file, "EXT_RESTART")
310 CALL section_vals_val_get(r_section, "RESTART_FILE_NAME", c_val=r_file_path)
311
312 IF (r_file_path /= " ") THEN
313 block
314 CHARACTER(default_path_length) :: binary_restart_file
315 CHARACTER(default_string_length) :: path
316 CHARACTER(LEN=default_string_length), &
317 DIMENSION(:), POINTER :: restarted_infos
318 INTEGER :: ensemble, i_rep_val, &
319 iforce_eval, myi, n_rep_val, &
320 nforce_eval1, nforce_eval2
321 INTEGER, DIMENSION(:), POINTER :: ivec, iwalkers_status, iwork, &
322 rwalkers_status
323 LOGICAL :: bsse_check, check, explicit1, explicit2, &
324 flag, flag2, qmmm_check, subsys_check
325 REAL(kind=dp) :: myt
326 REAL(kind=dp), DIMENSION(:), POINTER :: vec, work
327 TYPE(section_vals_type), POINTER :: rep_sections, restart_file, &
328 section, section1, section2, &
329 sections1, sections2
330
331 NULLIFY (restarted_infos, iwalkers_status, rwalkers_status, vec, ivec, work, iwork)
332 CALL section_vals_val_get(r_section, "BINARY_RESTART_FILE_NAME", c_val=binary_restart_file)
333
334 block
335 TYPE(cp_parser_type) :: cpparser
336 TYPE(cp_unit_set_type) :: default_units
337 ! parse the input
338 NULLIFY (restart_file)
339 CALL section_vals_create(restart_file, input_declaration)
340 CALL parser_create(cpparser, file_name=r_file_path, para_env=para_env)
341 CALL cp_unit_set_create(default_units, "OUTPUT")
342 CALL section_vals_parse(restart_file, cpparser, root_section=.false., &
343 default_units=default_units)
344 CALL cp_unit_set_release(default_units)
345 CALL parser_release(cpparser)
346 END block
347
348 ! Restart and input files same number of force_env sections
349 sections1 => section_vals_get_subs_vals(restart_file, "FORCE_EVAL")
350 CALL section_vals_get(sections1, n_repetition=nforce_eval1)
351 sections2 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
352 CALL section_vals_get(sections2, n_repetition=nforce_eval2)
353 IF (nforce_eval1 /= nforce_eval2) THEN
354 cpabort("Restart and input file MUST have the number of force_env sections")
355 END IF
356 ! Handle default restarts
357 CALL handle_defaults_restart(r_section)
358
359 ! Real restart of force_evals
360 DO iforce_eval = 1, nforce_eval1
361 section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", &
362 i_rep_section=iforce_eval)
363 section2 => section_vals_get_subs_vals3(sections2, "SUBSYS", &
364 i_rep_section=iforce_eval)
365 ! Some care needs to be handled when treating multiple force_eval
366 ! Both subsys need to be consistently associated or not
367 ! Mixed stuff will be rejected for safety reason..
368 subsys_check = (ASSOCIATED(section1) .EQV. ASSOCIATED(section2))
369 IF (subsys_check) THEN
370 IF (ASSOCIATED(section1)) THEN
371 CALL section_vals_val_get(r_section, "RESTART_CELL", l_val=flag)
372 IF (flag) THEN
373 section => section_vals_get_subs_vals(section1, "CELL")
374 CALL section_vals_set_subs_vals(section2, "CELL", section)
375 CALL set_restart_info("CELL", restarted_infos)
376 END IF
377
378 CALL section_vals_val_get(r_section, "RESTART_POS", l_val=flag)
379 IF (flag) THEN
380 section => section_vals_get_subs_vals(section1, "COORD")
381 CALL section_vals_set_subs_vals(section2, "COORD", section)
382 CALL set_restart_info("COORDINATES", restarted_infos)
383 ! Copy over also the information on the multiple_unit_cell
384 CALL section_vals_val_get(section1, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals=ivec)
385 ALLOCATE (iwork(3))
386 iwork = ivec
387 CALL section_vals_val_set(section2, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals_ptr=iwork)
388 END IF
389
390 CALL section_vals_val_get(r_section, "RESTART_RANDOMG", l_val=flag)
391 IF (flag) THEN
392 section => section_vals_get_subs_vals(section1, "RNG_INIT")
393 CALL section_vals_set_subs_vals(section2, "RNG_INIT", section)
394 CALL set_restart_info("RANDOM NUMBER GENERATOR", restarted_infos)
395 END IF
396
397 CALL section_vals_val_get(r_section, "RESTART_VEL", l_val=flag)
398 IF (flag) THEN
399 section => section_vals_get_subs_vals(section1, "VELOCITY")
400 CALL section_vals_set_subs_vals(section2, "VELOCITY", section)
401 CALL set_restart_info("VELOCITIES", restarted_infos)
402 END IF
403
404 ! Core-Shell information "restarted" only when strictly necessary
405 CALL section_vals_val_get(r_section, "RESTART_SHELL_POS", l_val=flag)
406 IF (flag) THEN
407 section => section_vals_get_subs_vals(section1, "SHELL_COORD")
408 CALL section_vals_set_subs_vals(section2, "SHELL_COORD", section)
409 IF (check_restart(section1, section2, "SHELL_COORD")) &
410 CALL set_restart_info("SHELL COORDINATES", restarted_infos)
411 END IF
412 CALL section_vals_val_get(r_section, "RESTART_CORE_POS", l_val=flag)
413 IF (flag) THEN
414 section => section_vals_get_subs_vals(section1, "CORE_COORD")
415 CALL section_vals_set_subs_vals(section2, "CORE_COORD", section)
416 IF (check_restart(section1, section2, "CORE_COORD")) &
417 CALL set_restart_info("CORE COORDINATES", restarted_infos)
418 END IF
419 CALL section_vals_val_get(r_section, "RESTART_SHELL_VELOCITY", l_val=flag)
420 IF (flag) THEN
421 section => section_vals_get_subs_vals(section1, "SHELL_VELOCITY")
422 CALL section_vals_set_subs_vals(section2, "SHELL_VELOCITY", section)
423 IF (check_restart(section1, section2, "SHELL_VELOCITY")) &
424 CALL set_restart_info("SHELL VELOCITIES", restarted_infos)
425 END IF
426 CALL section_vals_val_get(r_section, "RESTART_CORE_VELOCITY", l_val=flag)
427 IF (flag) THEN
428 section => section_vals_get_subs_vals(section1, "CORE_VELOCITY")
429 CALL section_vals_set_subs_vals(section2, "CORE_VELOCITY", section)
430 IF (check_restart(section1, section2, "CORE_VELOCITY")) &
431 CALL set_restart_info("CORE VELOCITIES", restarted_infos)
432 END IF
433 END IF
434 ELSE
435 CALL cp_abort(__location__, &
436 "Error while reading the restart file. Two force_eval have incompatible"// &
437 " subsys.One of them has an allocated subsys while the other has not! Check your"// &
438 " input file or whether the restart file is compatible with the input!")
439 END IF
440 ! QMMM restarts
441 CALL section_vals_val_get(r_section, "RESTART_QMMM", l_val=flag)
442 section1 => section_vals_get_subs_vals3(sections1, "QMMM", i_rep_section=iforce_eval)
443 section2 => section_vals_get_subs_vals3(sections2, "QMMM", i_rep_section=iforce_eval)
444 CALL section_vals_get(section1, explicit=explicit1)
445 CALL section_vals_get(section2, explicit=explicit2)
446 qmmm_check = (explicit1 .AND. explicit2)
447 IF (flag .AND. qmmm_check) THEN
448 CALL set_restart_info("QMMM TRANSLATION VECTOR", restarted_infos)
449 CALL section_vals_val_get(section1, "INITIAL_TRANSLATION_VECTOR", r_vals=vec)
450 ALLOCATE (work(3))
451 work = vec
452 CALL section_vals_val_set(section2, "INITIAL_TRANSLATION_VECTOR", r_vals_ptr=work)
453 END IF
454 ! BSSE restarts
455 CALL section_vals_val_get(r_section, "RESTART_BSSE", l_val=flag)
456 section1 => section_vals_get_subs_vals3(sections1, "BSSE", i_rep_section=iforce_eval)
457 section2 => section_vals_get_subs_vals3(sections2, "BSSE", i_rep_section=iforce_eval)
458 CALL section_vals_get(section1, explicit=explicit1)
459 CALL section_vals_get(section2, explicit=explicit2)
460 bsse_check = (explicit1 .AND. explicit2)
461 IF (flag .AND. bsse_check) THEN
462 section => section_vals_get_subs_vals(section1, "FRAGMENT_ENERGIES")
463 CALL section_vals_set_subs_vals(section2, "FRAGMENT_ENERGIES", section)
464 CALL set_restart_info("BSSE FRAGMENT ENERGIES", restarted_infos)
465 END IF
466 END DO
467
468 CALL section_vals_val_get(r_section, "RESTART_COUNTERS", l_val=flag)
469 IF (flag) THEN
470 IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
471 CALL section_vals_val_get(restart_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
472 CALL section_vals_val_set(input_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
473 CALL section_vals_val_get(restart_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
474 CALL section_vals_val_set(input_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
475 CALL section_vals_val_get(restart_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
476 CALL section_vals_val_set(input_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
477 CALL set_restart_info("MD COUNTERS", restarted_infos)
478 END IF
479 !
480 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
481 ! GEO_OPT
482 CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
483 CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
484 CALL set_restart_info("GEO_OPT COUNTERS", restarted_infos)
485 ! ROT_OPT
486 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT")) THEN
487 CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
488 i_val=myi)
489 CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
490 i_val=myi)
491 CALL set_restart_info("ROT_OPT COUNTERS", restarted_infos)
492 END IF
493 END IF
494 !
495 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
496 ! CELL_OPT
497 CALL section_vals_val_get(restart_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
498 CALL section_vals_val_set(input_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
499 CALL set_restart_info("CELL_OPT COUNTERS", restarted_infos)
500 END IF
501 !
502 IF (check_restart(input_file, restart_file, "OPTIMIZE_INPUT")) THEN
503 CALL section_vals_val_get(restart_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
504 CALL section_vals_val_set(input_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
505 CALL set_restart_info("OPTIMIZE_INPUT ITERATION NUMBER", restarted_infos)
506 END IF
507 !
508 IF (check_restart(input_file, restart_file, "MOTION%PINT")) THEN
509 ! PINT
510 CALL section_vals_val_get(restart_file, "MOTION%PINT%ITERATION", i_val=myi)
511 CALL section_vals_val_set(input_file, "MOTION%PINT%ITERATION", i_val=myi)
512 CALL set_restart_info("PINT ITERATION NUMBER", restarted_infos)
513 END IF
514 !
515 CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag2)
516 IF (flag2 .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
517 CALL section_vals_val_get(restart_file, &
518 "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
519 CALL section_vals_val_set(input_file, &
520 "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
521 CALL section_vals_val_get(restart_file, &
522 "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
523 CALL section_vals_val_set(input_file, &
524 "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
525 !RG Adaptive hills
526 CALL section_vals_val_get(restart_file, &
527 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
528 CALL section_vals_val_set(input_file, &
529 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
530 CALL section_vals_val_get(restart_file, &
531 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
532 CALL section_vals_val_set(input_file, &
533 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
534 !RG Adaptive hills
535 CALL set_restart_info("METADYNAMIC COUNTERS", restarted_infos)
536 END IF
537 END IF
538
539 CALL section_vals_val_get(r_section, "RESTART_AVERAGES", l_val=flag)
540 IF (flag) THEN
541 IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
542 rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES")
543 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES", rep_sections)
544 CALL set_restart_info("MD AVERAGES", restarted_infos)
545 END IF
546 END IF
547
548 CALL section_vals_val_get(r_section, "RESTART_BAND", l_val=flag)
549 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%BAND")) THEN
550 rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%BAND%REPLICA")
551 CALL section_vals_set_subs_vals(input_file, "MOTION%BAND%REPLICA", rep_sections)
552 CALL set_restart_info("BAND CALCULATION", restarted_infos)
553 END IF
554
555 CALL section_vals_val_get(r_section, "RESTART_OPTIMIZE_INPUT_VARIABLES", l_val=flag)
556 IF (flag .AND. check_restart(input_file, restart_file, "OPTIMIZE_INPUT%VARIABLE")) THEN
557 rep_sections => section_vals_get_subs_vals(restart_file, "OPTIMIZE_INPUT%VARIABLE")
558 CALL section_vals_set_subs_vals(input_file, "OPTIMIZE_INPUT%VARIABLE", rep_sections)
559 CALL set_restart_info("OPTIMIZE_INPUT: VARIABLES", restarted_infos)
560 END IF
561
562 CALL section_vals_val_get(r_section, "RESTART_BAROSTAT", l_val=flag)
563 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")) THEN
564 section => section_vals_get_subs_vals(restart_file, &
565 "MOTION%MD%BAROSTAT%MASS")
566 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%MASS", &
567 section)
568 section => section_vals_get_subs_vals(restart_file, &
569 "MOTION%MD%BAROSTAT%VELOCITY")
570 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%VELOCITY", &
571 section)
572 CALL set_restart_info("BAROSTAT", restarted_infos)
573 END IF
574
575 flag = check_restart(input_file, restart_file, "MOTION%MD")
576 IF (flag) THEN
577 CALL section_vals_val_get(input_file, "MOTION%MD%ENSEMBLE", i_val=ensemble)
578 IF (ensemble == npt_i_ensemble .OR. ensemble == npt_f_ensemble .OR. ensemble == npt_ia_ensemble) THEN
579 CALL section_vals_val_get(r_section, "RESTART_BAROSTAT_THERMOSTAT", l_val=flag)
580 check = check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")
581 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%BAROSTAT%THERMOSTAT", &
582 check=check)
583 IF (flag .AND. check) CALL set_restart_info("THERMOSTAT OF BAROSTAT", restarted_infos)
584 END IF
585 END IF
586
587 check = check_restart(input_file, restart_file, "MOTION%MD%SHELL")
588 IF (check) THEN
589 CALL section_vals_val_get(r_section, "RESTART_SHELL_THERMOSTAT", l_val=flag)
590 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%SHELL%THERMOSTAT")
591 CALL set_restart_info("SHELL THERMOSTAT", restarted_infos)
592 END IF
593
594 CALL section_vals_val_get(r_section, "RESTART_THERMOSTAT", l_val=flag)
595 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%THERMOSTAT")
596 IF (flag) CALL set_restart_info("PARTICLE THERMOSTAT", restarted_infos)
597
598 CALL section_vals_val_get(r_section, "RESTART_CONSTRAINT", l_val=flag)
599 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%CONSTRAINT")) THEN
600 section => section_vals_get_subs_vals(restart_file, "MOTION%CONSTRAINT")
601 CALL section_vals_set_subs_vals(input_file, "MOTION%CONSTRAINT", section)
602 CALL set_restart_info("CONSTRAINTS/RESTRAINTS", restarted_infos)
603 END IF
604
605 CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag)
606 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
607 section => section_vals_get_subs_vals(restart_file, &
608 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
609 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS", &
610 section)
611 section => section_vals_get_subs_vals(restart_file, &
612 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
613 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE", &
614 section)
615 section => section_vals_get_subs_vals(restart_file, &
616 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
617 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT", &
618 section)
619 section => section_vals_get_subs_vals(restart_file, &
620 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
621 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT", &
622 section)
623 ! Extended Lagrangian
624 section => section_vals_get_subs_vals(restart_file, &
625 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
626 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0", &
627 section)
628 section => section_vals_get_subs_vals(restart_file, &
629 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
630 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP", &
631 section)
632 section => section_vals_get_subs_vals(restart_file, &
633 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
634 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS", &
635 section)
636 section => section_vals_get_subs_vals(restart_file, &
637 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
638 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS", &
639 section)
640 CALL set_restart_info("METADYNAMICS", restarted_infos)
641 END IF
642
643 CALL section_vals_val_get(r_section, "RESTART_TEMPERATURE_ANNEALING", l_val=flag)
644 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD")) THEN
645 CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE_ANNEALING", r_val=myt, explicit=explicit1)
646 IF ((.NOT. explicit1) .OR. (abs(1._dp - myt) <= 1.e-10_dp)) THEN
647 CALL cp_warn(__location__, &
648 "I'm about to override the input temperature "// &
649 "with the temperature found in external restart "// &
650 "but TEMPERATURE_ANNEALING isn't explicitly given or it is set to 1.")
651 END IF
652 CALL section_vals_val_get(restart_file, "MOTION%MD%TEMPERATURE", r_val=myt, explicit=explicit1)
653 IF (explicit1) THEN
654 CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE", r_val=myt)
655 ELSE
656 CALL cp_warn(__location__, &
657 "I'm not going to override the input temperature "// &
658 "since the temperature isn't explicitly given in the external restart.")
659 END IF
660 END IF
661
662 CALL section_vals_val_get(r_section, "RESTART_WALKERS", l_val=flag)
663 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS")) THEN
664 CALL section_vals_val_get(restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
665 i_vals=rwalkers_status)
666 ALLOCATE (iwalkers_status(SIZE(rwalkers_status)))
667 iwalkers_status = rwalkers_status
668 CALL section_vals_val_set(input_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
669 i_vals_ptr=iwalkers_status)
670 CALL set_restart_info("WALKERS INFO", restarted_infos)
671 END IF
672
673 CALL section_vals_val_get(r_section, "RESTART_DIMER", l_val=flag)
674 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER")) THEN
675 section => section_vals_get_subs_vals(restart_file, &
676 "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR")
677 CALL section_vals_set_subs_vals(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR", &
678 section)
679 CALL set_restart_info("DIMER TRANSITION STATE SEARCH", restarted_infos)
680 END IF
681
682 CALL section_vals_val_get(r_section, "CUSTOM_PATH", n_rep_val=n_rep_val)
683 DO i_rep_val = 1, n_rep_val
684 CALL section_vals_val_get(r_section, "CUSTOM_PATH", i_rep_val=i_rep_val, c_val=path)
685 IF (path /= " ") THEN
686 section => section_vals_get_subs_vals(restart_file, path)
687 CALL section_vals_set_subs_vals(input_file, path, section)
688 CALL set_restart_info("USER RESTART: "//trim(path), restarted_infos)
689 END IF
690 END DO
691
692 CALL section_vals_val_get(r_section, "RESTART_RTP", l_val=flag)
693 ! IF(flag.AND.check_restart(input_file, restart_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")) THEN
694 IF (flag) THEN
695 section => section_vals_get_subs_vals(restart_file, &
696 "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
697 CALL section_vals_val_get(section, "INITIAL_WFN", i_val=myi)
698 CALL section_vals_val_set(input_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION%INITIAL_WFN", &
699 i_val=myi)
700 CALL set_restart_info("REAL TIME PROPAGATION", restarted_infos)
701 END IF
702
703 ! PIMD
704 CALL section_vals_val_get(r_section, "RESTART_PINT_POS", l_val=flag)
705 IF (flag) THEN
706 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%COORD")
707 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%COORD", section)
708 CALL set_restart_info("PINT BEAD POSITIONS", restarted_infos)
709 END IF
710 CALL section_vals_val_get(r_section, "RESTART_PINT_VEL", l_val=flag)
711 IF (flag) THEN
712 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%VELOCITY")
713 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%VELOCITY", section)
714 CALL set_restart_info("PINT BEAD VELOCITIES", restarted_infos)
715 END IF
716 CALL section_vals_val_get(r_section, "RESTART_PINT_NOSE", l_val=flag)
717 IF (flag) THEN
718 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%COORD")
719 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%COORD", section)
720 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%VELOCITY")
721 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%VELOCITY", section)
722 CALL set_restart_info("PINT NOSE THERMOSTAT", restarted_infos)
723 END IF
724 CALL section_vals_val_get(r_section, "RESTART_PINT_GLE", l_val=flag)
725 IF (flag) THEN
726 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%GLE")
727 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%GLE", section)
728 CALL set_restart_info("PINT GLE THERMOSTAT", restarted_infos)
729 END IF
730
731 ! PIMC
732 !
733 CALL section_vals_val_get(r_section, "RESTART_HELIUM_POS", l_val=flag)
734 IF (flag) THEN
735 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
736 explicit=explicit1)
737 IF (.NOT. explicit1) THEN
738 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
739 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
740 END IF
741 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%COORD")
742 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%COORD", section)
743 CALL set_restart_info("HELIUM BEAD POSITIONS", restarted_infos)
744 END IF
745 !
746 CALL section_vals_val_get(r_section, "RESTART_HELIUM_PERMUTATION", l_val=flag)
747 IF (flag) THEN
748 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
749 explicit=explicit1)
750 IF (.NOT. explicit1) THEN
751 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
752 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
753 END IF
754 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%PERM")
755 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%PERM", section)
756 CALL set_restart_info("HELIUM PERMUTATION STATE", restarted_infos)
757 END IF
758 !
759 CALL section_vals_val_get(r_section, "RESTART_HELIUM_FORCE", l_val=flag)
760 IF (flag) THEN
761 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
762 explicit=explicit1)
763 IF (.NOT. explicit1) THEN
764 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
765 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
766 END IF
767 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%FORCE")
768 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%FORCE", section)
769 CALL set_restart_info("HELIUM FORCES ON SOLUTE", restarted_infos)
770 END IF
771 !
772 CALL section_vals_val_get(r_section, "RESTART_HELIUM_RNG", l_val=flag)
773 IF (flag) THEN
774 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
775 explicit=explicit1)
776 IF (.NOT. explicit1) THEN
777 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
778 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
779 END IF
780 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RNG_STATE")
781 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RNG_STATE", section)
782 CALL set_restart_info("HELIUM RNG STATE", restarted_infos)
783 END IF
784 !
785 !
786 CALL section_vals_val_get(r_section, "RESTART_HELIUM_DENSITIES", l_val=flag)
787 IF (flag) THEN
788 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
789 explicit=explicit1)
790 IF (.NOT. explicit1) THEN
791 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
792 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
793 END IF
794 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RHO")
795 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RHO", section)
796 CALL set_restart_info("HELIUM DENSITIES", restarted_infos)
797 END IF
798 !
799 CALL section_vals_val_set(r_section, "RESTART_FILE_NAME", c_val=" ")
800 CALL section_vals_release(restart_file)
801 CALL release_restart_info(restarted_infos, r_file_path, binary_restart_file, &
802 output_unit)
803 END block
804 END IF
805 CALL timestop(handle)
806 END SUBROUTINE handle_ext_restart
807
808! **************************************************************************************************
809!> \brief store information on the restarted quantities
810!> \param label ...
811!> \param restarted_infos ...
812!> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
813! **************************************************************************************************
814 SUBROUTINE set_restart_info(label, restarted_infos)
815
816 CHARACTER(LEN=*), INTENT(IN) :: label
817 CHARACTER(LEN=default_string_length), &
818 DIMENSION(:), POINTER :: restarted_infos
819
820 INTEGER :: isize
821
822 isize = 0
823 IF (ASSOCIATED(restarted_infos)) isize = SIZE(restarted_infos)
824 isize = isize + 1
825 CALL reallocate(restarted_infos, 1, isize)
826 restarted_infos(isize) = trim(label)
827
828 END SUBROUTINE set_restart_info
829
830! **************************************************************************************************
831!> \brief dumps on output the information on the information effectively restarted
832!> \param restarted_infos ...
833!> \param r_file_path ...
834!> \param binary_restart_file ...
835!> \param output_unit ...
836!> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
837! **************************************************************************************************
838 SUBROUTINE release_restart_info(restarted_infos, r_file_path, &
839 binary_restart_file, output_unit)
840 CHARACTER(LEN=default_string_length), &
841 DIMENSION(:), POINTER :: restarted_infos
842 CHARACTER(LEN=*), INTENT(IN) :: r_file_path, binary_restart_file
843 INTEGER, INTENT(IN) :: output_unit
844
845 INTEGER :: i, j
846
847 IF (output_unit > 0 .AND. ASSOCIATED(restarted_infos)) THEN
848 WRITE (output_unit, '(1X,79("*"))')
849 WRITE (output_unit, '(1X,"*",T30,A,T80,"*")') " RESTART INFORMATION "
850 WRITE (output_unit, '(1X,79("*"))')
851 WRITE (output_unit, '(1X,"*",T80,"*")')
852 i = 1
853 WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " RESTART FILE NAME: ", &
854 r_file_path(53*(i - 1) + 1:53*i)
855 DO i = 2, ceiling(real(len_trim(r_file_path), kind=dp)/53.0_dp)
856 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') r_file_path(53*(i - 1) + 1:53*i)
857 END DO
858 IF (len_trim(binary_restart_file) > 0) THEN
859 i = 1
860 WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " BINARY RESTART FILE: ", &
861 binary_restart_file(53*(i - 1) + 1:53*i)
862 DO i = 2, ceiling(real(len_trim(binary_restart_file), kind=dp)/53.0_dp)
863 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') binary_restart_file(53*(i - 1) + 1:53*i)
864 END DO
865 END IF
866 WRITE (output_unit, '(1X,"*",T80,"*")')
867 WRITE (output_unit, '(1X,"*", A,T80,"*")') " RESTARTED QUANTITIES: "
868 DO j = 1, SIZE(restarted_infos)
869 DO i = 1, ceiling(real(len_trim(restarted_infos(j)), kind=dp)/53.0_dp)
870 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') restarted_infos(j) (53*(i - 1) + 1:53*i)
871 END DO
872 END DO
873 WRITE (output_unit, '(1X,79("*"),/)')
874 END IF
875 IF (ASSOCIATED(restarted_infos)) THEN
876 DEALLOCATE (restarted_infos)
877 END IF
878 END SUBROUTINE release_restart_info
879
880! **************************************************************************************************
881!> \brief Possibly restart thermostats information
882!> \param flag ...
883!> \param input_file the input file to initialize
884!> \param restart_file ...
885!> \param path ...
886!> \param check ...
887!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
888! **************************************************************************************************
889 SUBROUTINE restart_thermostat(flag, input_file, restart_file, path, check)
890 LOGICAL, INTENT(IN) :: flag
891 TYPE(section_vals_type), POINTER :: input_file, restart_file
892 CHARACTER(LEN=*), INTENT(IN) :: path
893 LOGICAL, INTENT(IN), OPTIONAL :: check
894
895 INTEGER :: input_region, input_type, &
896 restart_region, restart_type
897 LOGICAL :: check_loc, skip_other_checks
898 TYPE(section_vals_type), POINTER :: section
899
900 check_loc = check_restart(input_file, restart_file, trim(path))
901 skip_other_checks = PRESENT(check)
902 IF (skip_other_checks) check_loc = check
903 IF (flag .AND. check_loc) THEN
904 ! Let's check if the thermostat type is different otherwise it does not make any
905 ! sense to do any kind of restart
906 CALL section_vals_val_get(input_file, trim(path)//"%TYPE", i_val=input_type)
907 CALL section_vals_val_get(restart_file, trim(path)//"%TYPE", i_val=restart_type)
908
909 IF (input_type == do_thermo_same_as_part) THEN
910 CALL section_vals_val_get(input_file, "MOTION%MD%THERMOSTAT%TYPE", i_val=input_type)
911 END IF
912
913 IF (skip_other_checks) THEN
914 input_region = do_region_global
915 restart_region = do_region_global
916 ELSE
917 ! Also the regions must be the same..
918 CALL section_vals_val_get(input_file, trim(path)//"%REGION", i_val=input_region)
919 CALL section_vals_val_get(restart_file, trim(path)//"%REGION", i_val=restart_region)
920 END IF
921
922 IF ((input_type == restart_type) .AND. (input_region == restart_region)) THEN
923 SELECT CASE (input_type)
924 CASE (do_thermo_nose)
925 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%COORD")
926 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%COORD", section)
927
928 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%VELOCITY")
929 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%VELOCITY", section)
930
931 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%MASS")
932 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%MASS", section)
933
934 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%FORCE")
935 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%FORCE", section)
936 CASE (do_thermo_csvr)
937 section => section_vals_get_subs_vals(restart_file, trim(path)//"%CSVR%THERMOSTAT_ENERGY")
938 CALL section_vals_set_subs_vals(input_file, trim(path)//"%CSVR%THERMOSTAT_ENERGY", section)
939 section => section_vals_get_subs_vals(restart_file, trim(path)//"%CSVR%RNG_INIT")
940 CALL section_vals_set_subs_vals(input_file, trim(path)//"%CSVR%RNG_INIT", section)
941 CASE (do_thermo_gle)
942 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%THERMOSTAT_ENERGY")
943 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%THERMOSTAT_ENERGY", section)
944 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%RNG_INIT")
945 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%RNG_INIT", section)
946 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%S")
947 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%S", section)
948 CASE (do_thermo_al)
949 section => section_vals_get_subs_vals(restart_file, trim(path)//"%AD_LANGEVIN%CHI")
950 CALL section_vals_set_subs_vals(input_file, trim(path)//"%AD_LANGEVIN%CHI", section)
951 section => section_vals_get_subs_vals(restart_file, trim(path)//"%AD_LANGEVIN%MASS")
952 CALL section_vals_set_subs_vals(input_file, trim(path)//"%AD_LANGEVIN%MASS", section)
953 END SELECT
954 ELSE
955 IF (input_type /= restart_type) &
956 CALL cp_warn(__location__, &
957 "Requested to restart thermostat: "//trim(path)//". The thermostat "// &
958 "specified in the input file and the information present in the restart "// &
959 "file do not match the same type of thermostat! Restarting is not possible! "// &
960 "Thermostat will not be restarted! ")
961 IF (input_region /= restart_region) &
962 CALL cp_warn(__location__, &
963 "Requested to restart thermostat: "//trim(path)//". The thermostat "// &
964 "specified in the input file and the information present in the restart "// &
965 "file do not match the same type of REGION! Restarting is not possible! "// &
966 "Thermostat will not be restarted! ")
967 END IF
968 END IF
969 END SUBROUTINE restart_thermostat
970
971! **************************************************************************************************
972!> \brief Checks if there are the proper conditions to do a restart
973!> \param input_file the input file to initialize
974!> \param restart_file ...
975!> \param tag_section ...
976!> \return ...
977!> \author teo
978! **************************************************************************************************
979 FUNCTION check_restart(input_file, restart_file, tag_section) RESULT(do_restart)
980 TYPE(section_vals_type), POINTER :: input_file, restart_file
981 CHARACTER(LEN=*), INTENT(IN) :: tag_section
982 LOGICAL :: do_restart
983
984 CHARACTER(len=*), PARAMETER :: routinen = 'check_restart'
985
986 INTEGER :: handle
987 LOGICAL :: explicit1, explicit2
988 TYPE(section_vals_type), POINTER :: work_section
989
990 CALL timeset(routinen, handle)
991 NULLIFY (work_section)
992 work_section => section_vals_get_subs_vals(input_file, trim(tag_section))
993 CALL section_vals_get(work_section, explicit=explicit1)
994 work_section => section_vals_get_subs_vals(restart_file, trim(tag_section))
995 CALL section_vals_get(work_section, explicit=explicit2)
996
997 do_restart = explicit1 .AND. explicit2
998 CALL timestop(handle)
999 END FUNCTION check_restart
1000
1001! **************************************************************************************************
1002!> \brief Removes section used to restart a calculation from an
1003!> input file in memory
1004!> \param input_file the input file to initialize
1005!> \author teo
1006! **************************************************************************************************
1007 SUBROUTINE remove_restart_info(input_file)
1008 TYPE(section_vals_type), POINTER :: input_file
1009
1010 CHARACTER(len=*), PARAMETER :: routinen = 'remove_restart_info'
1011
1012 INTEGER :: handle, iforce_eval, nforce_eval1
1013 LOGICAL :: explicit1
1014 TYPE(section_vals_type), POINTER :: md_section, motion_section, section1, &
1015 section_to_delete, sections1, &
1016 work_section
1017
1018 CALL timeset(routinen, handle)
1019
1020 NULLIFY (work_section)
1021 section_to_delete => section_vals_get_subs_vals(input_file, "EXT_RESTART")
1022 CALL section_vals_remove_values(section_to_delete)
1023 sections1 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
1024 CALL section_vals_get(sections1, n_repetition=nforce_eval1)
1025
1026 DO iforce_eval = 1, nforce_eval1
1027 section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", i_rep_section=iforce_eval)
1028 section_to_delete => section_vals_get_subs_vals(section1, "COORD")
1029 CALL section_vals_remove_values(section_to_delete)
1030 section_to_delete => section_vals_get_subs_vals(section1, "VELOCITY")
1031 CALL section_vals_remove_values(section_to_delete)
1032 END DO
1033
1034 motion_section => section_vals_get_subs_vals(input_file, "MOTION")
1035 md_section => section_vals_get_subs_vals(motion_section, "MD")
1036 CALL section_vals_get(md_section, explicit=explicit1)
1037 IF (explicit1) THEN
1038 CALL section_vals_val_unset(md_section, "STEP_START_VAL")
1039 CALL section_vals_val_unset(md_section, "TIME_START_VAL")
1040 CALL section_vals_val_unset(md_section, "ECONS_START_VAL")
1041 END IF
1042 work_section => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN")
1043 CALL section_vals_get(work_section, explicit=explicit1)
1044 IF (explicit1) THEN
1045 CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%STEP_START_VAL")
1046 CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%NHILLS_START_VAL")
1047 END IF
1048 section_to_delete => section_vals_get_subs_vals(motion_section, "BAND%REPLICA")
1049 CALL section_vals_remove_values(section_to_delete)
1050 section_to_delete => section_vals_get_subs_vals(md_section, "AVERAGES%RESTART_AVERAGES")
1051 CALL section_vals_remove_values(section_to_delete)
1052 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%COORD")
1053 CALL section_vals_remove_values(section_to_delete)
1054 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%VELOCITY")
1055 CALL section_vals_remove_values(section_to_delete)
1056 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%MASS")
1057 CALL section_vals_remove_values(section_to_delete)
1058 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%FORCE")
1059 CALL section_vals_remove_values(section_to_delete)
1060 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%MASS")
1061 CALL section_vals_remove_values(section_to_delete)
1062 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%VELOCITY")
1063 CALL section_vals_remove_values(section_to_delete)
1064 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%COORD")
1065 CALL section_vals_remove_values(section_to_delete)
1066 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%VELOCITY")
1067 CALL section_vals_remove_values(section_to_delete)
1068 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%MASS")
1069 CALL section_vals_remove_values(section_to_delete)
1070 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%FORCE")
1071 CALL section_vals_remove_values(section_to_delete)
1072 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%COORD")
1073 CALL section_vals_remove_values(section_to_delete)
1074 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%VELOCITY")
1075 CALL section_vals_remove_values(section_to_delete)
1076 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%MASS")
1077 CALL section_vals_remove_values(section_to_delete)
1078 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%FORCE")
1079 CALL section_vals_remove_values(section_to_delete)
1080 ! Constrained/Restrained section
1081 section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%FIX_ATOM_RESTART")
1082 CALL section_vals_remove_values(section_to_delete)
1083 section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%COLVAR_RESTART")
1084 CALL section_vals_remove_values(section_to_delete)
1085 ! Free energies restarts
1086 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
1087 CALL section_vals_remove_values(section_to_delete)
1088 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
1089 CALL section_vals_remove_values(section_to_delete)
1090 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
1091 CALL section_vals_remove_values(section_to_delete)
1092 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
1093 CALL section_vals_remove_values(section_to_delete)
1094 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
1095 CALL section_vals_remove_values(section_to_delete)
1096 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
1097 CALL section_vals_remove_values(section_to_delete)
1098 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
1099 CALL section_vals_remove_values(section_to_delete)
1100 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
1101 CALL section_vals_remove_values(section_to_delete)
1102 CALL timestop(handle)
1103 END SUBROUTINE remove_restart_info
1104
1105! **************************************************************************************************
1106!> \brief This subroutine controls the defaults for the restartable quantities..
1107!> \param r_section ...
1108!> \author teo - University of Zurich - 09.2007 [tlaino]
1109! **************************************************************************************************
1110 SUBROUTINE handle_defaults_restart(r_section)
1111 TYPE(section_vals_type), POINTER :: r_section
1112
1113 CHARACTER(len=*), PARAMETER :: routinen = 'handle_defaults_restart'
1114
1115 INTEGER :: handle, ik, nval
1116 LOGICAL :: restart_default
1117 TYPE(keyword_type), POINTER :: keyword
1118 TYPE(section_type), POINTER :: section
1119
1120 CALL timeset(routinen, handle)
1121 NULLIFY (keyword, section)
1122 CALL section_vals_get(r_section, section=section)
1123 CALL section_vals_val_get(r_section, "RESTART_DEFAULT", l_val=restart_default)
1124 DO ik = -1, section%n_keywords
1125 keyword => section%keywords(ik)%keyword
1126 IF (ASSOCIATED(keyword)) THEN
1127 IF (keyword%type_of_var == logical_t .AND. keyword%names(1) (1:8) == "RESTART_") THEN
1128 IF (trim(keyword%names(1)) == "RESTART_DEFAULT") cycle
1129 CALL section_vals_val_get(r_section, keyword%names(1), n_rep_val=nval)
1130 IF (nval == 0) THEN
1131 ! User didn't specify any value, use the value of the RESTART_DEFAULT keyword..
1132 CALL section_vals_val_set(r_section, keyword%names(1), l_val=restart_default)
1133 END IF
1134 END IF
1135 END IF
1136 END DO
1137 CALL timestop(handle)
1138
1139 END SUBROUTINE handle_defaults_restart
1140
1141END 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:554
input_constants::xc_funct_xwpbe
integer, parameter, public xc_funct_xwpbe
Definition input_constants.F:554
input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition input_constants.F:554
input_constants::xc_funct_olyp
integer, parameter, public xc_funct_olyp
Definition input_constants.F:554
input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition input_constants.F:554
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:554
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:598
input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition input_constants.F:554
input_constants::xc_funct_beefvdw
integer, parameter, public xc_funct_beefvdw
Definition input_constants.F:554
input_constants::xc_funct_pade
integer, parameter, public xc_funct_pade
Definition input_constants.F:554
input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition input_constants.F:554
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::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:605
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:414
input_constants::negf_run
integer, parameter, public negf_run
Definition input_constants.F:122
input_constants::xc_funct_b3lyp
integer, parameter, public xc_funct_b3lyp
Definition input_constants.F:554
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:554
input_constants::xc_funct_hcth120
integer, parameter, public xc_funct_hcth120
Definition input_constants.F:554
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:1008
input_cp2k_check::xc_functionals_expand
subroutine, public xc_functionals_expand(functionals, xc_section)
expand a shortcutted functional section
Definition input_cp2k_check.F:143
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:721