(git:b77b4be)
Loading...
Searching...
No Matches
input_cp2k_check.F
Go to the documentation of this file.
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 END DO
126
127 CALL timestop(handle)
128 END SUBROUTINE check_cp2k_input
129
130! **************************************************************************************************
131!> \brief expand a shortcutted functional section
132!> \param functionals the functional section to expand
133!> \param xc_section ...
134!> \author fawzi
135! **************************************************************************************************
136 SUBROUTINE xc_functionals_expand(functionals, xc_section)
137 TYPE(section_vals_type), POINTER :: functionals, xc_section
138
139 CHARACTER(LEN=512) :: wrn_msg
140 INTEGER :: ifun, nfun, shortcut
141 TYPE(section_vals_type), POINTER :: xc_fun
142
143 CALL section_vals_val_get(functionals, "_SECTION_PARAMETERS_", &
144 i_val=shortcut)
145
146 ifun = 0
147 nfun = 0
148 DO
149 ifun = ifun + 1
150 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
151 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
152 nfun = nfun + 1
153 END DO
154!
155 IF (shortcut /= xc_funct_no_shortcut .AND. shortcut /= xc_none .AND. nfun > 0) THEN
156 WRITE (wrn_msg, '(A)') "User requested a shortcut while defining an explicit XC functional. "// &
157 "This is not recommended as it could lead to spurious behaviour. Please check input parameters."
158 cpwarn(wrn_msg)
159 END IF
160
161 SELECT CASE (shortcut)
162 CASE (xc_funct_no_shortcut, xc_none)
163 ! nothing to expand
164 CASE (xc_funct_pbe0)
165 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
166 l_val=.true.)
167 CALL section_vals_val_set(functionals, "PBE%SCALE_X", &
168 r_val=0.75_dp)
169 CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
170 r_val=1.0_dp)
171 ! Hartree Fock Exact Exchange
172 CALL section_vals_val_set(xc_section, "HF%FRACTION", &
173 r_val=0.25_dp)
174 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
175 i_val=xc_funct_no_shortcut)
176 CASE (xc_funct_beefvdw)
177 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", & !40% PBEc
178 l_val=.true.)
179 CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
180 r_val=0.3998335231_dp)
181 CALL section_vals_val_set(functionals, "PBE%SCALE_X", & !no PBEx
182 r_val=0.0000000000_dp)
183
184 !PW92 correlation functional from libxc is required.
185 !The cp2k-native PW92 gives disagreeing results (in the 0.01E_H
186 !decimal) and yields inconsistent forces in a DEBUG run.
187 !(rk, 6.3.2014)
188 CALL section_vals_val_set(functionals, "LDA_C_PW%_SECTION_PARAMETERS_", & !60%LDA
189 l_val=.true.)
190 CALL section_vals_val_set(functionals, "LDA_C_PW%SCALE", &
191 r_val=0.6001664769_dp)
192
193 CALL section_vals_val_set(functionals, "BEEF%_SECTION_PARAMETERS_", & !BEEF exchange
194 l_val=.true.)
195
196 !NONLOCAL, LMKLL.
197 CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%DISPERSION_FUNCTIONAL", &
198 i_val=xc_vdw_fun_nonloc)
199 CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%NON_LOCAL%TYPE", &
200 i_val=vdw_nl_lmkll)
201 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
202 i_val=xc_funct_no_shortcut)
203 CASE (xc_funct_b3lyp)
204 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
205 l_val=.true.)
206 CALL section_vals_val_set(functionals, "BECKE88%SCALE_X", &
207 r_val=0.72_dp)
208 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
209 l_val=.true.)
210 CALL section_vals_val_set(functionals, "LYP%SCALE_C", &
211 r_val=0.81_dp)
212 CALL section_vals_val_set(functionals, "VWN%_SECTION_PARAMETERS_", &
213 l_val=.true.)
214 CALL section_vals_val_set(functionals, "VWN%FUNCTIONAL_TYPE", &
215 i_val=do_vwn5)
216 CALL section_vals_val_set(functionals, "VWN%SCALE_C", &
217 r_val=0.19_dp)
218 CALL section_vals_val_set(functionals, "XALPHA%_SECTION_PARAMETERS_", &
219 l_val=.true.)
220 CALL section_vals_val_set(functionals, "XALPHA%SCALE_X", &
221 r_val=0.08_dp)
222 ! Hartree Fock Exact Exchange
223 CALL section_vals_val_set(xc_section, "HF%FRACTION", &
224 r_val=0.20_dp)
225 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
226 i_val=xc_funct_no_shortcut)
227 CASE (xc_funct_blyp)
228 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
229 l_val=.true.)
230 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
231 l_val=.true.)
232 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
233 i_val=xc_funct_no_shortcut)
234 CASE (xc_funct_bp)
235 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
236 l_val=.true.)
237 CALL section_vals_val_set(functionals, "P86C%_SECTION_PARAMETERS_", &
238 l_val=.true.)
239 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
240 i_val=xc_funct_no_shortcut)
241 CASE (xc_funct_pade)
242 CALL section_vals_val_set(functionals, "PADE%_SECTION_PARAMETERS_", &
243 l_val=.true.)
244 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
245 i_val=xc_funct_no_shortcut)
246 CASE (xc_funct_pbe)
247 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
248 l_val=.true.)
249 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
250 i_val=xc_funct_no_shortcut)
251 CASE (xc_funct_xwpbe)
252 CALL section_vals_val_set(functionals, "XWPBE%_SECTION_PARAMETERS_", &
253 l_val=.true.)
254 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
255 i_val=xc_funct_no_shortcut)
256 CASE (xc_funct_tpss)
257 CALL section_vals_val_set(functionals, "TPSS%_SECTION_PARAMETERS_", &
258 l_val=.true.)
259 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
260 i_val=xc_funct_no_shortcut)
261 CASE (xc_funct_olyp)
262 CALL section_vals_val_set(functionals, "OPTX%_SECTION_PARAMETERS_", &
263 l_val=.true.)
264 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
265 l_val=.true.)
266 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
267 i_val=xc_funct_no_shortcut)
268 CASE (xc_funct_hcth120)
269 CALL section_vals_val_set(functionals, "HCTH%_SECTION_PARAMETERS_", &
270 l_val=.true.)
271 CALL section_vals_val_set(functionals, "HCTH%PARAMETER_SET", &
272 i_val=120)
273 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
274 i_val=xc_funct_no_shortcut)
275 CASE default
276 cpabort("unknown shortcut "//trim(adjustl(cp_to_string(shortcut))))
277 END SELECT
278 END SUBROUTINE xc_functionals_expand
279
280! **************************************************************************************************
281!> \brief Replaces the requested sections in the input with those found
282!> in the external restart (EXT_RESTART%RESTART_FILE_NAME).
283!> \param input_declaration ...
284!> \param input_file the input file to initialize
285!> \param para_env ...
286!> \param output_unit ...
287!> \author fawzi
288! **************************************************************************************************
289 SUBROUTINE handle_ext_restart(input_declaration, input_file, para_env, output_unit)
290 TYPE(section_type), POINTER :: input_declaration
291 TYPE(section_vals_type), POINTER :: input_file
292 TYPE(mp_para_env_type), POINTER :: para_env
293 INTEGER, INTENT(IN) :: output_unit
294
295 CHARACTER(len=*), PARAMETER :: routinen = 'handle_ext_restart'
296
297 CHARACTER(default_path_length) :: r_file_path
298 INTEGER :: handle
299 TYPE(section_vals_type), POINTER :: r_section
300
301 CALL timeset(routinen, handle)
302 ! Handle restart file
303 r_section => section_vals_get_subs_vals(input_file, "EXT_RESTART")
304 CALL section_vals_val_get(r_section, "RESTART_FILE_NAME", c_val=r_file_path)
305
306 IF (r_file_path /= " ") THEN
307 block
308 CHARACTER(default_path_length) :: binary_restart_file
309 CHARACTER(default_string_length) :: path
310 CHARACTER(LEN=default_string_length), &
311 DIMENSION(:), POINTER :: restarted_infos
312 INTEGER :: ensemble, i_rep_val, &
313 iforce_eval, myi, n_rep_val, &
314 nforce_eval1, nforce_eval2
315 INTEGER, DIMENSION(:), POINTER :: ivec, iwalkers_status, iwork, &
316 rwalkers_status
317 LOGICAL :: bsse_check, check, explicit1, explicit2, &
318 flag, flag2, qmmm_check, subsys_check
319 REAL(kind=dp) :: myt
320 REAL(kind=dp), DIMENSION(:), POINTER :: vec, work
321 TYPE(section_vals_type), POINTER :: rep_sections, restart_file, &
322 section, section1, section2, &
323 sections1, sections2
324
325 NULLIFY (restarted_infos, iwalkers_status, rwalkers_status, vec, ivec, work, iwork)
326 CALL section_vals_val_get(r_section, "BINARY_RESTART_FILE_NAME", c_val=binary_restart_file)
327
328 block
329 TYPE(cp_parser_type) :: cpparser
330 TYPE(cp_unit_set_type) :: default_units
331 ! parse the input
332 NULLIFY (restart_file)
333 CALL section_vals_create(restart_file, input_declaration)
334 CALL parser_create(cpparser, file_name=r_file_path, para_env=para_env)
335 CALL cp_unit_set_create(default_units, "OUTPUT")
336 CALL section_vals_parse(restart_file, cpparser, root_section=.false., &
337 default_units=default_units)
338 CALL cp_unit_set_release(default_units)
339 CALL parser_release(cpparser)
340 END block
341
342 ! Restart and input files same number of force_env sections
343 sections1 => section_vals_get_subs_vals(restart_file, "FORCE_EVAL")
344 CALL section_vals_get(sections1, n_repetition=nforce_eval1)
345 sections2 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
346 CALL section_vals_get(sections2, n_repetition=nforce_eval2)
347 IF (nforce_eval1 /= nforce_eval2) THEN
348 cpabort("Restart and input file MUST have the number of force_env sections")
349 END IF
350 ! Handle default restarts
351 CALL handle_defaults_restart(r_section)
352
353 ! Real restart of force_evals
354 DO iforce_eval = 1, nforce_eval1
355 section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", &
356 i_rep_section=iforce_eval)
357 section2 => section_vals_get_subs_vals3(sections2, "SUBSYS", &
358 i_rep_section=iforce_eval)
359 ! Some care needs to be handled when treating multiple force_eval
360 ! Both subsys need to be consistently associated or not
361 ! Mixed stuff will be rejected for safety reason..
362 subsys_check = (ASSOCIATED(section1) .EQV. ASSOCIATED(section2))
363 IF (subsys_check) THEN
364 IF (ASSOCIATED(section1)) THEN
365 CALL section_vals_val_get(r_section, "RESTART_CELL", l_val=flag)
366 IF (flag) THEN
367 section => section_vals_get_subs_vals(section1, "CELL")
368 CALL section_vals_set_subs_vals(section2, "CELL", section)
369 CALL set_restart_info("CELL", restarted_infos)
370 END IF
371
372 CALL section_vals_val_get(r_section, "RESTART_POS", l_val=flag)
373 IF (flag) THEN
374 section => section_vals_get_subs_vals(section1, "COORD")
375 CALL section_vals_set_subs_vals(section2, "COORD", section)
376 CALL set_restart_info("COORDINATES", restarted_infos)
377 ! Copy over also the information on the multiple_unit_cell
378 CALL section_vals_val_get(section1, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals=ivec)
379 ALLOCATE (iwork(3))
380 iwork = ivec
381 CALL section_vals_val_set(section2, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals_ptr=iwork)
382 END IF
383
384 CALL section_vals_val_get(r_section, "RESTART_RANDOMG", l_val=flag)
385 IF (flag) THEN
386 section => section_vals_get_subs_vals(section1, "RNG_INIT")
387 CALL section_vals_set_subs_vals(section2, "RNG_INIT", section)
388 CALL set_restart_info("RANDOM NUMBER GENERATOR", restarted_infos)
389 END IF
390
391 CALL section_vals_val_get(r_section, "RESTART_VEL", l_val=flag)
392 IF (flag) THEN
393 section => section_vals_get_subs_vals(section1, "VELOCITY")
394 CALL section_vals_set_subs_vals(section2, "VELOCITY", section)
395 CALL set_restart_info("VELOCITIES", restarted_infos)
396 END IF
397
398 ! Core-Shell information "restarted" only when strictly necessary
399 CALL section_vals_val_get(r_section, "RESTART_SHELL_POS", l_val=flag)
400 IF (flag) THEN
401 section => section_vals_get_subs_vals(section1, "SHELL_COORD")
402 CALL section_vals_set_subs_vals(section2, "SHELL_COORD", section)
403 IF (check_restart(section1, section2, "SHELL_COORD")) &
404 CALL set_restart_info("SHELL COORDINATES", restarted_infos)
405 END IF
406 CALL section_vals_val_get(r_section, "RESTART_CORE_POS", l_val=flag)
407 IF (flag) THEN
408 section => section_vals_get_subs_vals(section1, "CORE_COORD")
409 CALL section_vals_set_subs_vals(section2, "CORE_COORD", section)
410 IF (check_restart(section1, section2, "CORE_COORD")) &
411 CALL set_restart_info("CORE COORDINATES", restarted_infos)
412 END IF
413 CALL section_vals_val_get(r_section, "RESTART_SHELL_VELOCITY", l_val=flag)
414 IF (flag) THEN
415 section => section_vals_get_subs_vals(section1, "SHELL_VELOCITY")
416 CALL section_vals_set_subs_vals(section2, "SHELL_VELOCITY", section)
417 IF (check_restart(section1, section2, "SHELL_VELOCITY")) &
418 CALL set_restart_info("SHELL VELOCITIES", restarted_infos)
419 END IF
420 CALL section_vals_val_get(r_section, "RESTART_CORE_VELOCITY", l_val=flag)
421 IF (flag) THEN
422 section => section_vals_get_subs_vals(section1, "CORE_VELOCITY")
423 CALL section_vals_set_subs_vals(section2, "CORE_VELOCITY", section)
424 IF (check_restart(section1, section2, "CORE_VELOCITY")) &
425 CALL set_restart_info("CORE VELOCITIES", restarted_infos)
426 END IF
427 END IF
428 ELSE
429 CALL cp_abort(__location__, &
430 "Error while reading the restart file. Two force_eval have incompatible"// &
431 " subsys.One of them has an allocated subsys while the other has not! Check your"// &
432 " input file or whether the restart file is compatible with the input!")
433 END IF
434 ! QMMM restarts
435 CALL section_vals_val_get(r_section, "RESTART_QMMM", l_val=flag)
436 section1 => section_vals_get_subs_vals3(sections1, "QMMM", i_rep_section=iforce_eval)
437 section2 => section_vals_get_subs_vals3(sections2, "QMMM", i_rep_section=iforce_eval)
438 CALL section_vals_get(section1, explicit=explicit1)
439 CALL section_vals_get(section2, explicit=explicit2)
440 qmmm_check = (explicit1 .AND. explicit2)
441 IF (flag .AND. qmmm_check) THEN
442 CALL set_restart_info("QMMM TRANSLATION VECTOR", restarted_infos)
443 CALL section_vals_val_get(section1, "INITIAL_TRANSLATION_VECTOR", r_vals=vec)
444 ALLOCATE (work(3))
445 work = vec
446 CALL section_vals_val_set(section2, "INITIAL_TRANSLATION_VECTOR", r_vals_ptr=work)
447 END IF
448 ! BSSE restarts
449 CALL section_vals_val_get(r_section, "RESTART_BSSE", l_val=flag)
450 section1 => section_vals_get_subs_vals3(sections1, "BSSE", i_rep_section=iforce_eval)
451 section2 => section_vals_get_subs_vals3(sections2, "BSSE", i_rep_section=iforce_eval)
452 CALL section_vals_get(section1, explicit=explicit1)
453 CALL section_vals_get(section2, explicit=explicit2)
454 bsse_check = (explicit1 .AND. explicit2)
455 IF (flag .AND. bsse_check) THEN
456 section => section_vals_get_subs_vals(section1, "FRAGMENT_ENERGIES")
457 CALL section_vals_set_subs_vals(section2, "FRAGMENT_ENERGIES", section)
458 CALL set_restart_info("BSSE FRAGMENT ENERGIES", restarted_infos)
459 END IF
460 END DO
461
462 CALL section_vals_val_get(r_section, "RESTART_COUNTERS", l_val=flag)
463 IF (flag) THEN
464 IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
465 CALL section_vals_val_get(restart_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
466 CALL section_vals_val_set(input_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
467 CALL section_vals_val_get(restart_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
468 CALL section_vals_val_set(input_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
469 CALL section_vals_val_get(restart_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
470 CALL section_vals_val_set(input_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
471 CALL set_restart_info("MD COUNTERS", restarted_infos)
472 END IF
473 !
474 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
475 ! GEO_OPT
476 CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
477 CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
478 CALL set_restart_info("GEO_OPT COUNTERS", restarted_infos)
479 ! ROT_OPT
480 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT")) THEN
481 CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
482 i_val=myi)
483 CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
484 i_val=myi)
485 CALL set_restart_info("ROT_OPT COUNTERS", restarted_infos)
486 END IF
487 END IF
488 !
489 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
490 ! CELL_OPT
491 CALL section_vals_val_get(restart_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
492 CALL section_vals_val_set(input_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
493 CALL set_restart_info("CELL_OPT COUNTERS", restarted_infos)
494 END IF
495 !
496 IF (check_restart(input_file, restart_file, "OPTIMIZE_INPUT")) THEN
497 CALL section_vals_val_get(restart_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
498 CALL section_vals_val_set(input_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
499 CALL set_restart_info("OPTIMIZE_INPUT ITERATION NUMBER", restarted_infos)
500 END IF
501 !
502 IF (check_restart(input_file, restart_file, "MOTION%PINT")) THEN
503 ! PINT
504 CALL section_vals_val_get(restart_file, "MOTION%PINT%ITERATION", i_val=myi)
505 CALL section_vals_val_set(input_file, "MOTION%PINT%ITERATION", i_val=myi)
506 CALL set_restart_info("PINT ITERATION NUMBER", restarted_infos)
507 END IF
508 !
509 CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag2)
510 IF (flag2 .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
511 CALL section_vals_val_get(restart_file, &
512 "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
513 CALL section_vals_val_set(input_file, &
514 "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
515 CALL section_vals_val_get(restart_file, &
516 "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
517 CALL section_vals_val_set(input_file, &
518 "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
519 !RG Adaptive hills
520 CALL section_vals_val_get(restart_file, &
521 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
522 CALL section_vals_val_set(input_file, &
523 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
524 CALL section_vals_val_get(restart_file, &
525 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
526 CALL section_vals_val_set(input_file, &
527 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
528 !RG Adaptive hills
529 CALL set_restart_info("METADYNAMIC COUNTERS", restarted_infos)
530 END IF
531 END IF
532
533 CALL section_vals_val_get(r_section, "RESTART_AVERAGES", l_val=flag)
534 IF (flag) THEN
535 IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
536 rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES")
537 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES", rep_sections)
538 CALL set_restart_info("MD AVERAGES", restarted_infos)
539 END IF
540 END IF
541
542 CALL section_vals_val_get(r_section, "RESTART_BAND", l_val=flag)
543 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%BAND")) THEN
544 rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%BAND%REPLICA")
545 CALL section_vals_set_subs_vals(input_file, "MOTION%BAND%REPLICA", rep_sections)
546 CALL set_restart_info("BAND CALCULATION", restarted_infos)
547 END IF
548
549 CALL section_vals_val_get(r_section, "RESTART_OPTIMIZE_INPUT_VARIABLES", l_val=flag)
550 IF (flag .AND. check_restart(input_file, restart_file, "OPTIMIZE_INPUT%VARIABLE")) THEN
551 rep_sections => section_vals_get_subs_vals(restart_file, "OPTIMIZE_INPUT%VARIABLE")
552 CALL section_vals_set_subs_vals(input_file, "OPTIMIZE_INPUT%VARIABLE", rep_sections)
553 CALL set_restart_info("OPTIMIZE_INPUT: VARIABLES", restarted_infos)
554 END IF
555
556 CALL section_vals_val_get(r_section, "RESTART_BAROSTAT", l_val=flag)
557 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")) THEN
558 section => section_vals_get_subs_vals(restart_file, &
559 "MOTION%MD%BAROSTAT%MASS")
560 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%MASS", &
561 section)
562 section => section_vals_get_subs_vals(restart_file, &
563 "MOTION%MD%BAROSTAT%VELOCITY")
564 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%VELOCITY", &
565 section)
566 CALL set_restart_info("BAROSTAT", restarted_infos)
567 END IF
568
569 flag = check_restart(input_file, restart_file, "MOTION%MD")
570 IF (flag) THEN
571 CALL section_vals_val_get(input_file, "MOTION%MD%ENSEMBLE", i_val=ensemble)
572 IF (ensemble == npt_i_ensemble .OR. ensemble == npt_f_ensemble .OR. ensemble == npt_ia_ensemble) THEN
573 CALL section_vals_val_get(r_section, "RESTART_BAROSTAT_THERMOSTAT", l_val=flag)
574 check = check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")
575 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%BAROSTAT%THERMOSTAT", &
576 check=check)
577 IF (flag .AND. check) CALL set_restart_info("THERMOSTAT OF BAROSTAT", restarted_infos)
578 END IF
579 END IF
580
581 check = check_restart(input_file, restart_file, "MOTION%MD%SHELL")
582 IF (check) THEN
583 CALL section_vals_val_get(r_section, "RESTART_SHELL_THERMOSTAT", l_val=flag)
584 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%SHELL%THERMOSTAT")
585 CALL set_restart_info("SHELL THERMOSTAT", restarted_infos)
586 END IF
587
588 CALL section_vals_val_get(r_section, "RESTART_THERMOSTAT", l_val=flag)
589 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%THERMOSTAT")
590 IF (flag) CALL set_restart_info("PARTICLE THERMOSTAT", restarted_infos)
591
592 CALL section_vals_val_get(r_section, "RESTART_CONSTRAINT", l_val=flag)
593 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%CONSTRAINT")) THEN
594 section => section_vals_get_subs_vals(restart_file, "MOTION%CONSTRAINT")
595 CALL section_vals_set_subs_vals(input_file, "MOTION%CONSTRAINT", section)
596 CALL set_restart_info("CONSTRAINTS/RESTRAINTS", restarted_infos)
597 END IF
598
599 CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag)
600 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
601 section => section_vals_get_subs_vals(restart_file, &
602 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
603 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS", &
604 section)
605 section => section_vals_get_subs_vals(restart_file, &
606 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
607 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE", &
608 section)
609 section => section_vals_get_subs_vals(restart_file, &
610 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
611 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT", &
612 section)
613 section => section_vals_get_subs_vals(restart_file, &
614 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
615 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT", &
616 section)
617 ! Extended Lagrangian
618 section => section_vals_get_subs_vals(restart_file, &
619 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
620 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0", &
621 section)
622 section => section_vals_get_subs_vals(restart_file, &
623 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
624 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP", &
625 section)
626 section => section_vals_get_subs_vals(restart_file, &
627 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
628 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS", &
629 section)
630 section => section_vals_get_subs_vals(restart_file, &
631 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
632 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS", &
633 section)
634 CALL set_restart_info("METADYNAMICS", restarted_infos)
635 END IF
636
637 CALL section_vals_val_get(r_section, "RESTART_TEMPERATURE_ANNEALING", l_val=flag)
638 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD")) THEN
639 CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE_ANNEALING", r_val=myt, explicit=explicit1)
640 IF ((.NOT. explicit1) .OR. (abs(1._dp - myt) <= 1.e-10_dp)) THEN
641 CALL cp_warn(__location__, &
642 "I'm about to override the input temperature "// &
643 "with the temperature found in external restart "// &
644 "but TEMPERATURE_ANNEALING isn't explicitly given or it is set to 1.")
645 END IF
646 CALL section_vals_val_get(restart_file, "MOTION%MD%TEMPERATURE", r_val=myt, explicit=explicit1)
647 IF (explicit1) THEN
648 CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE", r_val=myt)
649 ELSE
650 CALL cp_warn(__location__, &
651 "I'm not going to override the input temperature "// &
652 "since the temperature isn't explicitly given in the external restart.")
653 END IF
654 END IF
655
656 CALL section_vals_val_get(r_section, "RESTART_WALKERS", l_val=flag)
657 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS")) THEN
658 CALL section_vals_val_get(restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
659 i_vals=rwalkers_status)
660 ALLOCATE (iwalkers_status(SIZE(rwalkers_status)))
661 iwalkers_status = rwalkers_status
662 CALL section_vals_val_set(input_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
663 i_vals_ptr=iwalkers_status)
664 CALL set_restart_info("WALKERS INFO", restarted_infos)
665 END IF
666
667 CALL section_vals_val_get(r_section, "RESTART_DIMER", l_val=flag)
668 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER")) THEN
669 section => section_vals_get_subs_vals(restart_file, &
670 "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR")
671 CALL section_vals_set_subs_vals(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR", &
672 section)
673 CALL set_restart_info("DIMER TRANSITION STATE SEARCH", restarted_infos)
674 END IF
675
676 CALL section_vals_val_get(r_section, "CUSTOM_PATH", n_rep_val=n_rep_val)
677 DO i_rep_val = 1, n_rep_val
678 CALL section_vals_val_get(r_section, "CUSTOM_PATH", i_rep_val=i_rep_val, c_val=path)
679 IF (path /= " ") THEN
680 section => section_vals_get_subs_vals(restart_file, path)
681 CALL section_vals_set_subs_vals(input_file, path, section)
682 CALL set_restart_info("USER RESTART: "//trim(path), restarted_infos)
683 END IF
684 END DO
685
686 CALL section_vals_val_get(r_section, "RESTART_RTP", l_val=flag)
687 ! IF(flag.AND.check_restart(input_file, restart_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")) THEN
688 IF (flag) THEN
689 section => section_vals_get_subs_vals(restart_file, &
690 "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
691 CALL section_vals_val_get(section, "INITIAL_WFN", i_val=myi)
692 CALL section_vals_val_set(input_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION%INITIAL_WFN", &
693 i_val=myi)
694 CALL set_restart_info("REAL TIME PROPAGATION", restarted_infos)
695 END IF
696
697 ! PIMD
698 CALL section_vals_val_get(r_section, "RESTART_PINT_POS", l_val=flag)
699 IF (flag) THEN
700 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%COORD")
701 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%COORD", section)
702 CALL set_restart_info("PINT BEAD POSITIONS", restarted_infos)
703 END IF
704 CALL section_vals_val_get(r_section, "RESTART_PINT_VEL", l_val=flag)
705 IF (flag) THEN
706 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%VELOCITY")
707 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%VELOCITY", section)
708 CALL set_restart_info("PINT BEAD VELOCITIES", restarted_infos)
709 END IF
710 CALL section_vals_val_get(r_section, "RESTART_PINT_NOSE", l_val=flag)
711 IF (flag) THEN
712 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%COORD")
713 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%COORD", section)
714 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%VELOCITY")
715 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%VELOCITY", section)
716 CALL set_restart_info("PINT NOSE THERMOSTAT", restarted_infos)
717 END IF
718 CALL section_vals_val_get(r_section, "RESTART_PINT_GLE", l_val=flag)
719 IF (flag) THEN
720 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%GLE")
721 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%GLE", section)
722 CALL set_restart_info("PINT GLE THERMOSTAT", restarted_infos)
723 END IF
724
725 ! PIMC
726 !
727 CALL section_vals_val_get(r_section, "RESTART_HELIUM_POS", l_val=flag)
728 IF (flag) THEN
729 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
730 explicit=explicit1)
731 IF (.NOT. explicit1) THEN
732 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
733 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
734 END IF
735 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%COORD")
736 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%COORD", section)
737 CALL set_restart_info("HELIUM BEAD POSITIONS", restarted_infos)
738 END IF
739 !
740 CALL section_vals_val_get(r_section, "RESTART_HELIUM_PERMUTATION", l_val=flag)
741 IF (flag) THEN
742 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
743 explicit=explicit1)
744 IF (.NOT. explicit1) THEN
745 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
746 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
747 END IF
748 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%PERM")
749 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%PERM", section)
750 CALL set_restart_info("HELIUM PERMUTATION STATE", restarted_infos)
751 END IF
752 !
753 CALL section_vals_val_get(r_section, "RESTART_HELIUM_FORCE", l_val=flag)
754 IF (flag) THEN
755 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
756 explicit=explicit1)
757 IF (.NOT. explicit1) THEN
758 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
759 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
760 END IF
761 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%FORCE")
762 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%FORCE", section)
763 CALL set_restart_info("HELIUM FORCES ON SOLUTE", restarted_infos)
764 END IF
765 !
766 CALL section_vals_val_get(r_section, "RESTART_HELIUM_RNG", l_val=flag)
767 IF (flag) THEN
768 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
769 explicit=explicit1)
770 IF (.NOT. explicit1) THEN
771 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
772 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
773 END IF
774 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RNG_STATE")
775 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RNG_STATE", section)
776 CALL set_restart_info("HELIUM RNG STATE", restarted_infos)
777 END IF
778 !
779 !
780 CALL section_vals_val_get(r_section, "RESTART_HELIUM_DENSITIES", l_val=flag)
781 IF (flag) THEN
782 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
783 explicit=explicit1)
784 IF (.NOT. explicit1) THEN
785 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
786 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
787 END IF
788 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RHO")
789 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RHO", section)
790 CALL set_restart_info("HELIUM DENSITIES", restarted_infos)
791 END IF
792 !
793 CALL section_vals_val_set(r_section, "RESTART_FILE_NAME", c_val=" ")
794 CALL section_vals_release(restart_file)
795 CALL release_restart_info(restarted_infos, r_file_path, binary_restart_file, &
796 output_unit)
797 END block
798 END IF
799 CALL timestop(handle)
800 END SUBROUTINE handle_ext_restart
801
802! **************************************************************************************************
803!> \brief store information on the restarted quantities
804!> \param label ...
805!> \param restarted_infos ...
806!> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
807! **************************************************************************************************
808 SUBROUTINE set_restart_info(label, restarted_infos)
809
810 CHARACTER(LEN=*), INTENT(IN) :: label
811 CHARACTER(LEN=default_string_length), &
812 DIMENSION(:), POINTER :: restarted_infos
813
814 INTEGER :: isize
815
816 isize = 0
817 IF (ASSOCIATED(restarted_infos)) isize = SIZE(restarted_infos)
818 isize = isize + 1
819 CALL reallocate(restarted_infos, 1, isize)
820 restarted_infos(isize) = trim(label)
821
822 END SUBROUTINE set_restart_info
823
824! **************************************************************************************************
825!> \brief dumps on output the information on the information effectively restarted
826!> \param restarted_infos ...
827!> \param r_file_path ...
828!> \param binary_restart_file ...
829!> \param output_unit ...
830!> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
831! **************************************************************************************************
832 SUBROUTINE release_restart_info(restarted_infos, r_file_path, &
833 binary_restart_file, output_unit)
834 CHARACTER(LEN=default_string_length), &
835 DIMENSION(:), POINTER :: restarted_infos
836 CHARACTER(LEN=*), INTENT(IN) :: r_file_path, binary_restart_file
837 INTEGER, INTENT(IN) :: output_unit
838
839 INTEGER :: i, j
840
841 IF (output_unit > 0 .AND. ASSOCIATED(restarted_infos)) THEN
842 WRITE (output_unit, '(1X,79("*"))')
843 WRITE (output_unit, '(1X,"*",T30,A,T80,"*")') " RESTART INFORMATION "
844 WRITE (output_unit, '(1X,79("*"))')
845 WRITE (output_unit, '(1X,"*",T80,"*")')
846 i = 1
847 WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " RESTART FILE NAME: ", &
848 r_file_path(53*(i - 1) + 1:53*i)
849 DO i = 2, ceiling(real(len_trim(r_file_path), kind=dp)/53.0_dp)
850 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') r_file_path(53*(i - 1) + 1:53*i)
851 END DO
852 IF (len_trim(binary_restart_file) > 0) THEN
853 i = 1
854 WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " BINARY RESTART FILE: ", &
855 binary_restart_file(53*(i - 1) + 1:53*i)
856 DO i = 2, ceiling(real(len_trim(binary_restart_file), kind=dp)/53.0_dp)
857 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') binary_restart_file(53*(i - 1) + 1:53*i)
858 END DO
859 END IF
860 WRITE (output_unit, '(1X,"*",T80,"*")')
861 WRITE (output_unit, '(1X,"*", A,T80,"*")') " RESTARTED QUANTITIES: "
862 DO j = 1, SIZE(restarted_infos)
863 DO i = 1, ceiling(real(len_trim(restarted_infos(j)), kind=dp)/53.0_dp)
864 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') restarted_infos(j) (53*(i - 1) + 1:53*i)
865 END DO
866 END DO
867 WRITE (output_unit, '(1X,79("*"),/)')
868 END IF
869 IF (ASSOCIATED(restarted_infos)) THEN
870 DEALLOCATE (restarted_infos)
871 END IF
872 END SUBROUTINE release_restart_info
873
874! **************************************************************************************************
875!> \brief Possibly restart thermostats information
876!> \param flag ...
877!> \param input_file the input file to initialize
878!> \param restart_file ...
879!> \param path ...
880!> \param check ...
881!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
882! **************************************************************************************************
883 SUBROUTINE restart_thermostat(flag, input_file, restart_file, path, check)
884 LOGICAL, INTENT(IN) :: flag
885 TYPE(section_vals_type), POINTER :: input_file, restart_file
886 CHARACTER(LEN=*), INTENT(IN) :: path
887 LOGICAL, INTENT(IN), OPTIONAL :: check
888
889 INTEGER :: input_region, input_type, &
890 restart_region, restart_type
891 LOGICAL :: check_loc, skip_other_checks
892 TYPE(section_vals_type), POINTER :: section
893
894 check_loc = check_restart(input_file, restart_file, trim(path))
895 skip_other_checks = PRESENT(check)
896 IF (skip_other_checks) check_loc = check
897 IF (flag .AND. check_loc) THEN
898 ! Let's check if the thermostat type is different otherwise it does not make any
899 ! sense to do any kind of restart
900 CALL section_vals_val_get(input_file, trim(path)//"%TYPE", i_val=input_type)
901 CALL section_vals_val_get(restart_file, trim(path)//"%TYPE", i_val=restart_type)
902
903 IF (input_type == do_thermo_same_as_part) THEN
904 CALL section_vals_val_get(input_file, "MOTION%MD%THERMOSTAT%TYPE", i_val=input_type)
905 END IF
906
907 IF (skip_other_checks) THEN
908 input_region = do_region_global
909 restart_region = do_region_global
910 ELSE
911 ! Also the regions must be the same..
912 CALL section_vals_val_get(input_file, trim(path)//"%REGION", i_val=input_region)
913 CALL section_vals_val_get(restart_file, trim(path)//"%REGION", i_val=restart_region)
914 END IF
915
916 IF ((input_type == restart_type) .AND. (input_region == restart_region)) THEN
917 SELECT CASE (input_type)
918 CASE (do_thermo_nose)
919 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%COORD")
920 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%COORD", section)
921
922 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%VELOCITY")
923 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%VELOCITY", section)
924
925 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%MASS")
926 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%MASS", section)
927
928 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%FORCE")
929 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%FORCE", section)
930 CASE (do_thermo_csvr)
931 section => section_vals_get_subs_vals(restart_file, trim(path)//"%CSVR%THERMOSTAT_ENERGY")
932 CALL section_vals_set_subs_vals(input_file, trim(path)//"%CSVR%THERMOSTAT_ENERGY", section)
933 section => section_vals_get_subs_vals(restart_file, trim(path)//"%CSVR%RNG_INIT")
934 CALL section_vals_set_subs_vals(input_file, trim(path)//"%CSVR%RNG_INIT", section)
935 CASE (do_thermo_gle)
936 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%THERMOSTAT_ENERGY")
937 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%THERMOSTAT_ENERGY", section)
938 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%RNG_INIT")
939 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%RNG_INIT", section)
940 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%S")
941 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%S", section)
942 CASE (do_thermo_al)
943 section => section_vals_get_subs_vals(restart_file, trim(path)//"%AD_LANGEVIN%CHI")
944 CALL section_vals_set_subs_vals(input_file, trim(path)//"%AD_LANGEVIN%CHI", section)
945 section => section_vals_get_subs_vals(restart_file, trim(path)//"%AD_LANGEVIN%MASS")
946 CALL section_vals_set_subs_vals(input_file, trim(path)//"%AD_LANGEVIN%MASS", section)
947 END SELECT
948 ELSE
949 IF (input_type /= restart_type) &
950 CALL cp_warn(__location__, &
951 "Requested to restart thermostat: "//trim(path)//". The thermostat "// &
952 "specified in the input file and the information present in the restart "// &
953 "file do not match the same type of thermostat! Restarting is not possible! "// &
954 "Thermostat will not be restarted! ")
955 IF (input_region /= restart_region) &
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 REGION! Restarting is not possible! "// &
960 "Thermostat will not be restarted! ")
961 END IF
962 END IF
963 END SUBROUTINE restart_thermostat
964
965! **************************************************************************************************
966!> \brief Checks if there are the proper conditions to do a restart
967!> \param input_file the input file to initialize
968!> \param restart_file ...
969!> \param tag_section ...
970!> \return ...
971!> \author teo
972! **************************************************************************************************
973 FUNCTION check_restart(input_file, restart_file, tag_section) RESULT(do_restart)
974 TYPE(section_vals_type), POINTER :: input_file, restart_file
975 CHARACTER(LEN=*), INTENT(IN) :: tag_section
976 LOGICAL :: do_restart
977
978 CHARACTER(len=*), PARAMETER :: routinen = 'check_restart'
979
980 INTEGER :: handle
981 LOGICAL :: explicit1, explicit2
982 TYPE(section_vals_type), POINTER :: work_section
983
984 CALL timeset(routinen, handle)
985 NULLIFY (work_section)
986 work_section => section_vals_get_subs_vals(input_file, trim(tag_section))
987 CALL section_vals_get(work_section, explicit=explicit1)
988 work_section => section_vals_get_subs_vals(restart_file, trim(tag_section))
989 CALL section_vals_get(work_section, explicit=explicit2)
990
991 do_restart = explicit1 .AND. explicit2
992 CALL timestop(handle)
993 END FUNCTION check_restart
994
995! **************************************************************************************************
996!> \brief Removes section used to restart a calculation from an
997!> input file in memory
998!> \param input_file the input file to initialize
999!> \author teo
1000! **************************************************************************************************
1001 SUBROUTINE remove_restart_info(input_file)
1002 TYPE(section_vals_type), POINTER :: input_file
1003
1004 CHARACTER(len=*), PARAMETER :: routinen = 'remove_restart_info'
1005
1006 INTEGER :: handle, iforce_eval, nforce_eval1
1007 LOGICAL :: explicit1
1008 TYPE(section_vals_type), POINTER :: md_section, motion_section, section1, &
1009 section_to_delete, sections1, &
1010 work_section
1011
1012 CALL timeset(routinen, handle)
1013
1014 NULLIFY (work_section)
1015 section_to_delete => section_vals_get_subs_vals(input_file, "EXT_RESTART")
1016 CALL section_vals_remove_values(section_to_delete)
1017 sections1 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
1018 CALL section_vals_get(sections1, n_repetition=nforce_eval1)
1019
1020 DO iforce_eval = 1, nforce_eval1
1021 section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", i_rep_section=iforce_eval)
1022 section_to_delete => section_vals_get_subs_vals(section1, "COORD")
1023 CALL section_vals_remove_values(section_to_delete)
1024 section_to_delete => section_vals_get_subs_vals(section1, "VELOCITY")
1025 CALL section_vals_remove_values(section_to_delete)
1026 END DO
1027
1028 motion_section => section_vals_get_subs_vals(input_file, "MOTION")
1029 md_section => section_vals_get_subs_vals(motion_section, "MD")
1030 CALL section_vals_get(md_section, explicit=explicit1)
1031 IF (explicit1) THEN
1032 CALL section_vals_val_unset(md_section, "STEP_START_VAL")
1033 CALL section_vals_val_unset(md_section, "TIME_START_VAL")
1034 CALL section_vals_val_unset(md_section, "ECONS_START_VAL")
1035 END IF
1036 work_section => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN")
1037 CALL section_vals_get(work_section, explicit=explicit1)
1038 IF (explicit1) THEN
1039 CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%STEP_START_VAL")
1040 CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%NHILLS_START_VAL")
1041 END IF
1042 section_to_delete => section_vals_get_subs_vals(motion_section, "BAND%REPLICA")
1043 CALL section_vals_remove_values(section_to_delete)
1044 section_to_delete => section_vals_get_subs_vals(md_section, "AVERAGES%RESTART_AVERAGES")
1045 CALL section_vals_remove_values(section_to_delete)
1046 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%COORD")
1047 CALL section_vals_remove_values(section_to_delete)
1048 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%VELOCITY")
1049 CALL section_vals_remove_values(section_to_delete)
1050 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%MASS")
1051 CALL section_vals_remove_values(section_to_delete)
1052 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%FORCE")
1053 CALL section_vals_remove_values(section_to_delete)
1054 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%MASS")
1055 CALL section_vals_remove_values(section_to_delete)
1056 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%VELOCITY")
1057 CALL section_vals_remove_values(section_to_delete)
1058 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%COORD")
1059 CALL section_vals_remove_values(section_to_delete)
1060 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%VELOCITY")
1061 CALL section_vals_remove_values(section_to_delete)
1062 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%MASS")
1063 CALL section_vals_remove_values(section_to_delete)
1064 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%FORCE")
1065 CALL section_vals_remove_values(section_to_delete)
1066 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%COORD")
1067 CALL section_vals_remove_values(section_to_delete)
1068 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%VELOCITY")
1069 CALL section_vals_remove_values(section_to_delete)
1070 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%MASS")
1071 CALL section_vals_remove_values(section_to_delete)
1072 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%FORCE")
1073 CALL section_vals_remove_values(section_to_delete)
1074 ! Constrained/Restrained section
1075 section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%FIX_ATOM_RESTART")
1076 CALL section_vals_remove_values(section_to_delete)
1077 section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%COLVAR_RESTART")
1078 CALL section_vals_remove_values(section_to_delete)
1079 ! Free energies restarts
1080 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
1081 CALL section_vals_remove_values(section_to_delete)
1082 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
1083 CALL section_vals_remove_values(section_to_delete)
1084 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
1085 CALL section_vals_remove_values(section_to_delete)
1086 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
1087 CALL section_vals_remove_values(section_to_delete)
1088 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
1089 CALL section_vals_remove_values(section_to_delete)
1090 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
1091 CALL section_vals_remove_values(section_to_delete)
1092 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
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_FS")
1095 CALL section_vals_remove_values(section_to_delete)
1096 CALL timestop(handle)
1097 END SUBROUTINE remove_restart_info
1098
1099! **************************************************************************************************
1100!> \brief This subroutine controls the defaults for the restartable quantities..
1101!> \param r_section ...
1102!> \author teo - University of Zurich - 09.2007 [tlaino]
1103! **************************************************************************************************
1104 SUBROUTINE handle_defaults_restart(r_section)
1105 TYPE(section_vals_type), POINTER :: r_section
1106
1107 CHARACTER(len=*), PARAMETER :: routinen = 'handle_defaults_restart'
1108
1109 INTEGER :: handle, ik, nval
1110 LOGICAL :: restart_default
1111 TYPE(keyword_type), POINTER :: keyword
1112 TYPE(section_type), POINTER :: section
1113
1114 CALL timeset(routinen, handle)
1115 NULLIFY (keyword, section)
1116 CALL section_vals_get(r_section, section=section)
1117 CALL section_vals_val_get(r_section, "RESTART_DEFAULT", l_val=restart_default)
1118 DO ik = -1, section%n_keywords
1119 keyword => section%keywords(ik)%keyword
1120 IF (ASSOCIATED(keyword)) THEN
1121 IF (keyword%type_of_var == logical_t .AND. keyword%names(1) (1:8) == "RESTART_") THEN
1122 IF (trim(keyword%names(1)) == "RESTART_DEFAULT") cycle
1123 CALL section_vals_val_get(r_section, keyword%names(1), n_rep_val=nval)
1124 IF (nval == 0) THEN
1125 ! User didn't specify any value, use the value of the RESTART_DEFAULT keyword..
1126 CALL section_vals_val_set(r_section, keyword%names(1), l_val=restart_default)
1127 END IF
1128 END IF
1129 END IF
1130 END DO
1131 CALL timestop(handle)
1132
1133 END SUBROUTINE handle_defaults_restart
1134
1135END 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:1299
cp_units::cp_unit_set_create
subroutine, public cp_unit_set_create(unit_set, name)
initializes the given unit set
Definition cp_units.F:1228
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:552
input_constants::xc_funct_xwpbe
integer, parameter, public xc_funct_xwpbe
Definition input_constants.F:552
input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition input_constants.F:552
input_constants::xc_funct_olyp
integer, parameter, public xc_funct_olyp
Definition input_constants.F:552
input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition input_constants.F:552
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:552
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:593
input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition input_constants.F:552
input_constants::xc_funct_beefvdw
integer, parameter, public xc_funct_beefvdw
Definition input_constants.F:552
input_constants::xc_funct_pade
integer, parameter, public xc_funct_pade
Definition input_constants.F:552
input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition input_constants.F:552
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:600
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:413
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:552
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:552
input_constants::xc_funct_hcth120
integer, parameter, public xc_funct_hcth120
Definition input_constants.F:552
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:1002
input_cp2k_check::xc_functionals_expand
subroutine, public xc_functionals_expand(functionals, xc_section)
expand a shortcutted functional section
Definition input_cp2k_check.F:137
input_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:1691
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:150
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
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:763