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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 2000-2024 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(section, "TDDFPT%XC")
126 section2 => section_vals_get_subs_vals(section, "TDDFPT%XC%XC_FUNCTIONAL")
127 CALL section_vals_get(section2, explicit=explicit)
128 IF (explicit) THEN
129 CALL xc_functionals_expand(section2, section1)
130 ELSE
131 section2 => section_vals_get_subs_vals(section, "XC%XC_FUNCTIONAL")
132 CALL section_vals_set_subs_vals(section, "TDDFPT%XC%XC_FUNCTIONAL", section2)
133 END IF
134 END DO
135
136 CALL timestop(handle)
137 END SUBROUTINE check_cp2k_input
138
139! **************************************************************************************************
140!> \brief expand a shortcutted functional section
141!> \param functionals the functional section to expand
142!> \param xc_section ...
143!> \author fawzi
144! **************************************************************************************************
145 SUBROUTINE xc_functionals_expand(functionals, xc_section)
146 TYPE(section_vals_type), POINTER :: functionals, xc_section
147
148 CHARACTER(LEN=512) :: wrn_msg
149 INTEGER :: ifun, nfun, shortcut
150 TYPE(section_vals_type), POINTER :: xc_fun
151
152 CALL section_vals_val_get(functionals, "_SECTION_PARAMETERS_", &
153 i_val=shortcut)
154
155 ifun = 0
156 nfun = 0
157 DO
158 ifun = ifun + 1
159 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
160 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
161 nfun = nfun + 1
162 END DO
163!
164 IF (shortcut /= xc_funct_no_shortcut .AND. shortcut /= xc_none .AND. nfun > 0) THEN
165 WRITE (wrn_msg, '(A)') "User requested a shortcut while defining an explicit XC functional. "// &
166 "This is not recommended as it could lead to spurious behaviour. Please check input parameters."
167 cpwarn(wrn_msg)
168 END IF
169
170 SELECT CASE (shortcut)
171 CASE (xc_funct_no_shortcut, xc_none)
172 ! nothing to expand
173 CASE (xc_funct_pbe0)
174 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
175 l_val=.true.)
176 CALL section_vals_val_set(functionals, "PBE%SCALE_X", &
177 r_val=0.75_dp)
178 CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
179 r_val=1.0_dp)
180 ! Hartree Fock Exact Exchange
181 CALL section_vals_val_set(xc_section, "HF%FRACTION", &
182 r_val=0.25_dp)
183 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
184 i_val=xc_funct_no_shortcut)
185 CASE (xc_funct_beefvdw)
186 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", & !40% PBEc
187 l_val=.true.)
188 CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
189 r_val=0.3998335231_dp)
190 CALL section_vals_val_set(functionals, "PBE%SCALE_X", & !no PBEx
191 r_val=0.0000000000_dp)
192
193 !PW92 correlation functional from libxc is required.
194 !The cp2k-native PW92 gives disagreeing results (in the 0.01E_H
195 !decimal) and yields inconsistent forces in a DEBUG run.
196 !(rk, 6.3.2014)
197 CALL section_vals_val_set(functionals, "LDA_C_PW%_SECTION_PARAMETERS_", & !60%LDA
198 l_val=.true.)
199 CALL section_vals_val_set(functionals, "LDA_C_PW%SCALE", &
200 r_val=0.6001664769_dp)
201
202 CALL section_vals_val_set(functionals, "BEEF%_SECTION_PARAMETERS_", & !BEEF exchange
203 l_val=.true.)
204
205 !NONLOCAL, LMKLL.
206 CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%DISPERSION_FUNCTIONAL", &
207 i_val=xc_vdw_fun_nonloc)
208 CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%NON_LOCAL%TYPE", &
209 i_val=vdw_nl_lmkll)
210 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
211 i_val=xc_funct_no_shortcut)
212 CASE (xc_funct_b3lyp)
213 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
214 l_val=.true.)
215 CALL section_vals_val_set(functionals, "BECKE88%SCALE_X", &
216 r_val=0.72_dp)
217 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
218 l_val=.true.)
219 CALL section_vals_val_set(functionals, "LYP%SCALE_C", &
220 r_val=0.81_dp)
221 CALL section_vals_val_set(functionals, "VWN%_SECTION_PARAMETERS_", &
222 l_val=.true.)
223 CALL section_vals_val_set(functionals, "VWN%FUNCTIONAL_TYPE", &
224 i_val=do_vwn5)
225 CALL section_vals_val_set(functionals, "VWN%SCALE_C", &
226 r_val=0.19_dp)
227 CALL section_vals_val_set(functionals, "XALPHA%_SECTION_PARAMETERS_", &
228 l_val=.true.)
229 CALL section_vals_val_set(functionals, "XALPHA%SCALE_X", &
230 r_val=0.08_dp)
231 ! Hartree Fock Exact Exchange
232 CALL section_vals_val_set(xc_section, "HF%FRACTION", &
233 r_val=0.20_dp)
234 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
235 i_val=xc_funct_no_shortcut)
236 CASE (xc_funct_blyp)
237 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
238 l_val=.true.)
239 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
240 l_val=.true.)
241 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
242 i_val=xc_funct_no_shortcut)
243 CASE (xc_funct_bp)
244 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
245 l_val=.true.)
246 CALL section_vals_val_set(functionals, "P86C%_SECTION_PARAMETERS_", &
247 l_val=.true.)
248 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
249 i_val=xc_funct_no_shortcut)
250 CASE (xc_funct_pade)
251 CALL section_vals_val_set(functionals, "PADE%_SECTION_PARAMETERS_", &
252 l_val=.true.)
253 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
254 i_val=xc_funct_no_shortcut)
255 CASE (xc_funct_pbe)
256 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
257 l_val=.true.)
258 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
259 i_val=xc_funct_no_shortcut)
260 CASE (xc_funct_xwpbe)
261 CALL section_vals_val_set(functionals, "XWPBE%_SECTION_PARAMETERS_", &
262 l_val=.true.)
263 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
264 i_val=xc_funct_no_shortcut)
265 CASE (xc_funct_tpss)
266 CALL section_vals_val_set(functionals, "TPSS%_SECTION_PARAMETERS_", &
267 l_val=.true.)
268 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
269 i_val=xc_funct_no_shortcut)
270 CASE (xc_funct_olyp)
271 CALL section_vals_val_set(functionals, "OPTX%_SECTION_PARAMETERS_", &
272 l_val=.true.)
273 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
274 l_val=.true.)
275 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
276 i_val=xc_funct_no_shortcut)
277 CASE (xc_funct_hcth120)
278 CALL section_vals_val_set(functionals, "HCTH%_SECTION_PARAMETERS_", &
279 l_val=.true.)
280 CALL section_vals_val_set(functionals, "HCTH%PARAMETER_SET", &
281 i_val=120)
282 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
283 i_val=xc_funct_no_shortcut)
284 CASE default
285 cpabort("unknown shortcut "//trim(adjustl(cp_to_string(shortcut))))
286 END SELECT
287 END SUBROUTINE xc_functionals_expand
288
289! **************************************************************************************************
290!> \brief Replaces the requested sections in the input with those found
291!> in the external restart (EXT_RESTART%RESTART_FILE_NAME).
292!> \param input_declaration ...
293!> \param input_file the input file to initialize
294!> \param para_env ...
295!> \param output_unit ...
296!> \author fawzi
297! **************************************************************************************************
298 SUBROUTINE handle_ext_restart(input_declaration, input_file, para_env, output_unit)
299 TYPE(section_type), POINTER :: input_declaration
300 TYPE(section_vals_type), POINTER :: input_file
301 TYPE(mp_para_env_type), POINTER :: para_env
302 INTEGER, INTENT(IN) :: output_unit
303
304 CHARACTER(len=*), PARAMETER :: routinen = 'handle_ext_restart'
305
306 CHARACTER(default_path_length) :: r_file_path
307 INTEGER :: handle
308 TYPE(section_vals_type), POINTER :: r_section
309
310 CALL timeset(routinen, handle)
311 ! Handle restart file
312 r_section => section_vals_get_subs_vals(input_file, "EXT_RESTART")
313 CALL section_vals_val_get(r_section, "RESTART_FILE_NAME", c_val=r_file_path)
314
315 IF (r_file_path /= " ") THEN
316 block
317 CHARACTER(default_path_length) :: binary_restart_file
318 CHARACTER(default_string_length) :: path
319 CHARACTER(LEN=default_string_length), &
320 DIMENSION(:), POINTER :: restarted_infos
321 INTEGER :: ensemble, i_rep_val, &
322 iforce_eval, myi, n_rep_val, &
323 nforce_eval1, nforce_eval2
324 INTEGER, DIMENSION(:), POINTER :: ivec, iwalkers_status, iwork, &
325 rwalkers_status
326 LOGICAL :: bsse_check, check, explicit1, explicit2, &
327 flag, flag2, qmmm_check, subsys_check
328 REAL(kind=dp) :: myt
329 REAL(kind=dp), DIMENSION(:), POINTER :: vec, work
330 TYPE(section_vals_type), POINTER :: rep_sections, restart_file, &
331 section, section1, section2, &
332 sections1, sections2
333
334 NULLIFY (restarted_infos, iwalkers_status, rwalkers_status, vec, ivec, work, iwork)
335 CALL section_vals_val_get(r_section, "BINARY_RESTART_FILE_NAME", c_val=binary_restart_file)
336
337 block
338 TYPE(cp_parser_type) :: cpparser
339 TYPE(cp_unit_set_type) :: default_units
340 ! parse the input
341 NULLIFY (restart_file)
342 CALL section_vals_create(restart_file, input_declaration)
343 CALL parser_create(cpparser, file_name=r_file_path, para_env=para_env)
344 CALL cp_unit_set_create(default_units, "OUTPUT")
345 CALL section_vals_parse(restart_file, cpparser, root_section=.false., &
346 default_units=default_units)
347 CALL cp_unit_set_release(default_units)
348 CALL parser_release(cpparser)
349 END block
350
351 ! Restart and input files same number of force_env sections
352 sections1 => section_vals_get_subs_vals(restart_file, "FORCE_EVAL")
353 CALL section_vals_get(sections1, n_repetition=nforce_eval1)
354 sections2 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
355 CALL section_vals_get(sections2, n_repetition=nforce_eval2)
356 IF (nforce_eval1 /= nforce_eval2) THEN
357 cpabort("Restart and input file MUST have the number of force_env sections")
358 END IF
359 ! Handle default restarts
360 CALL handle_defaults_restart(r_section)
361
362 ! Real restart of force_evals
363 DO iforce_eval = 1, nforce_eval1
364 section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", &
365 i_rep_section=iforce_eval)
366 section2 => section_vals_get_subs_vals3(sections2, "SUBSYS", &
367 i_rep_section=iforce_eval)
368 ! Some care needs to be handled when treating multiple force_eval
369 ! Both subsys need to be consistently associated or not
370 ! Mixed stuff will be rejected for safety reason..
371 subsys_check = (ASSOCIATED(section1) .EQV. ASSOCIATED(section2))
372 IF (subsys_check) THEN
373 IF (ASSOCIATED(section1)) THEN
374 CALL section_vals_val_get(r_section, "RESTART_CELL", l_val=flag)
375 IF (flag) THEN
376 section => section_vals_get_subs_vals(section1, "CELL")
377 CALL section_vals_set_subs_vals(section2, "CELL", section)
378 CALL set_restart_info("CELL", restarted_infos)
379 END IF
380
381 CALL section_vals_val_get(r_section, "RESTART_POS", l_val=flag)
382 IF (flag) THEN
383 section => section_vals_get_subs_vals(section1, "COORD")
384 CALL section_vals_set_subs_vals(section2, "COORD", section)
385 CALL set_restart_info("COORDINATES", restarted_infos)
386 ! Copy over also the information on the multiple_unit_cell
387 CALL section_vals_val_get(section1, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals=ivec)
388 ALLOCATE (iwork(3))
389 iwork = ivec
390 CALL section_vals_val_set(section2, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals_ptr=iwork)
391 END IF
392
393 CALL section_vals_val_get(r_section, "RESTART_RANDOMG", l_val=flag)
394 IF (flag) THEN
395 section => section_vals_get_subs_vals(section1, "RNG_INIT")
396 CALL section_vals_set_subs_vals(section2, "RNG_INIT", section)
397 CALL set_restart_info("RANDOM NUMBER GENERATOR", restarted_infos)
398 END IF
399
400 CALL section_vals_val_get(r_section, "RESTART_VEL", l_val=flag)
401 IF (flag) THEN
402 section => section_vals_get_subs_vals(section1, "VELOCITY")
403 CALL section_vals_set_subs_vals(section2, "VELOCITY", section)
404 CALL set_restart_info("VELOCITIES", restarted_infos)
405 END IF
406
407 ! Core-Shell information "restarted" only when strictly necessary
408 CALL section_vals_val_get(r_section, "RESTART_SHELL_POS", l_val=flag)
409 IF (flag) THEN
410 section => section_vals_get_subs_vals(section1, "SHELL_COORD")
411 CALL section_vals_set_subs_vals(section2, "SHELL_COORD", section)
412 IF (check_restart(section1, section2, "SHELL_COORD")) &
413 CALL set_restart_info("SHELL COORDINATES", restarted_infos)
414 END IF
415 CALL section_vals_val_get(r_section, "RESTART_CORE_POS", l_val=flag)
416 IF (flag) THEN
417 section => section_vals_get_subs_vals(section1, "CORE_COORD")
418 CALL section_vals_set_subs_vals(section2, "CORE_COORD", section)
419 IF (check_restart(section1, section2, "CORE_COORD")) &
420 CALL set_restart_info("CORE COORDINATES", restarted_infos)
421 END IF
422 CALL section_vals_val_get(r_section, "RESTART_SHELL_VELOCITY", l_val=flag)
423 IF (flag) THEN
424 section => section_vals_get_subs_vals(section1, "SHELL_VELOCITY")
425 CALL section_vals_set_subs_vals(section2, "SHELL_VELOCITY", section)
426 IF (check_restart(section1, section2, "SHELL_VELOCITY")) &
427 CALL set_restart_info("SHELL VELOCITIES", restarted_infos)
428 END IF
429 CALL section_vals_val_get(r_section, "RESTART_CORE_VELOCITY", l_val=flag)
430 IF (flag) THEN
431 section => section_vals_get_subs_vals(section1, "CORE_VELOCITY")
432 CALL section_vals_set_subs_vals(section2, "CORE_VELOCITY", section)
433 IF (check_restart(section1, section2, "CORE_VELOCITY")) &
434 CALL set_restart_info("CORE VELOCITIES", restarted_infos)
435 END IF
436 END IF
437 ELSE
438 CALL cp_abort(__location__, &
439 "Error while reading the restart file. Two force_eval have incompatible"// &
440 " subsys.One of them has an allocated subsys while the other has not! Check your"// &
441 " input file or whether the restart file is compatible with the input!")
442 END IF
443 ! QMMM restarts
444 CALL section_vals_val_get(r_section, "RESTART_QMMM", l_val=flag)
445 section1 => section_vals_get_subs_vals3(sections1, "QMMM", i_rep_section=iforce_eval)
446 section2 => section_vals_get_subs_vals3(sections2, "QMMM", i_rep_section=iforce_eval)
447 CALL section_vals_get(section1, explicit=explicit1)
448 CALL section_vals_get(section2, explicit=explicit2)
449 qmmm_check = (explicit1 .AND. explicit2)
450 IF (flag .AND. qmmm_check) THEN
451 CALL set_restart_info("QMMM TRANSLATION VECTOR", restarted_infos)
452 CALL section_vals_val_get(section1, "INITIAL_TRANSLATION_VECTOR", r_vals=vec)
453 ALLOCATE (work(3))
454 work = vec
455 CALL section_vals_val_set(section2, "INITIAL_TRANSLATION_VECTOR", r_vals_ptr=work)
456 END IF
457 ! BSSE restarts
458 CALL section_vals_val_get(r_section, "RESTART_BSSE", l_val=flag)
459 section1 => section_vals_get_subs_vals3(sections1, "BSSE", i_rep_section=iforce_eval)
460 section2 => section_vals_get_subs_vals3(sections2, "BSSE", i_rep_section=iforce_eval)
461 CALL section_vals_get(section1, explicit=explicit1)
462 CALL section_vals_get(section2, explicit=explicit2)
463 bsse_check = (explicit1 .AND. explicit2)
464 IF (flag .AND. bsse_check) THEN
465 section => section_vals_get_subs_vals(section1, "FRAGMENT_ENERGIES")
466 CALL section_vals_set_subs_vals(section2, "FRAGMENT_ENERGIES", section)
467 CALL set_restart_info("BSSE FRAGMENT ENERGIES", restarted_infos)
468 END IF
469 END DO
470
471 CALL section_vals_val_get(r_section, "RESTART_COUNTERS", l_val=flag)
472 IF (flag) THEN
473 IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
474 CALL section_vals_val_get(restart_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
475 CALL section_vals_val_set(input_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
476 CALL section_vals_val_get(restart_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
477 CALL section_vals_val_set(input_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
478 CALL section_vals_val_get(restart_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
479 CALL section_vals_val_set(input_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
480 CALL set_restart_info("MD COUNTERS", restarted_infos)
481 END IF
482 !
483 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
484 ! GEO_OPT
485 CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
486 CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
487 CALL set_restart_info("GEO_OPT COUNTERS", restarted_infos)
488 ! ROT_OPT
489 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT")) THEN
490 CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
491 i_val=myi)
492 CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
493 i_val=myi)
494 CALL set_restart_info("ROT_OPT COUNTERS", restarted_infos)
495 END IF
496 END IF
497 !
498 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
499 ! CELL_OPT
500 CALL section_vals_val_get(restart_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
501 CALL section_vals_val_set(input_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
502 CALL set_restart_info("CELL_OPT COUNTERS", restarted_infos)
503 END IF
504 !
505 IF (check_restart(input_file, restart_file, "OPTIMIZE_INPUT")) THEN
506 CALL section_vals_val_get(restart_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
507 CALL section_vals_val_set(input_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
508 CALL set_restart_info("OPTIMIZE_INPUT ITERATION NUMBER", restarted_infos)
509 END IF
510 !
511 IF (check_restart(input_file, restart_file, "MOTION%PINT")) THEN
512 ! PINT
513 CALL section_vals_val_get(restart_file, "MOTION%PINT%ITERATION", i_val=myi)
514 CALL section_vals_val_set(input_file, "MOTION%PINT%ITERATION", i_val=myi)
515 CALL set_restart_info("PINT ITERATION NUMBER", restarted_infos)
516 END IF
517 !
518 CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag2)
519 IF (flag2 .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
520 CALL section_vals_val_get(restart_file, &
521 "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
522 CALL section_vals_val_set(input_file, &
523 "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
524 CALL section_vals_val_get(restart_file, &
525 "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
526 CALL section_vals_val_set(input_file, &
527 "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
528 !RG Adaptive hills
529 CALL section_vals_val_get(restart_file, &
530 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
531 CALL section_vals_val_set(input_file, &
532 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
533 CALL section_vals_val_get(restart_file, &
534 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
535 CALL section_vals_val_set(input_file, &
536 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
537 !RG Adaptive hills
538 CALL set_restart_info("METADYNAMIC COUNTERS", restarted_infos)
539 END IF
540 END IF
541
542 CALL section_vals_val_get(r_section, "RESTART_AVERAGES", l_val=flag)
543 IF (flag) THEN
544 IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
545 rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES")
546 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES", rep_sections)
547 CALL set_restart_info("MD AVERAGES", restarted_infos)
548 END IF
549 END IF
550
551 CALL section_vals_val_get(r_section, "RESTART_BAND", l_val=flag)
552 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%BAND")) THEN
553 rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%BAND%REPLICA")
554 CALL section_vals_set_subs_vals(input_file, "MOTION%BAND%REPLICA", rep_sections)
555 CALL set_restart_info("BAND CALCULATION", restarted_infos)
556 END IF
557
558 CALL section_vals_val_get(r_section, "RESTART_OPTIMIZE_INPUT_VARIABLES", l_val=flag)
559 IF (flag .AND. check_restart(input_file, restart_file, "OPTIMIZE_INPUT%VARIABLE")) THEN
560 rep_sections => section_vals_get_subs_vals(restart_file, "OPTIMIZE_INPUT%VARIABLE")
561 CALL section_vals_set_subs_vals(input_file, "OPTIMIZE_INPUT%VARIABLE", rep_sections)
562 CALL set_restart_info("OPTIMIZE_INPUT: VARIABLES", restarted_infos)
563 END IF
564
565 CALL section_vals_val_get(r_section, "RESTART_BAROSTAT", l_val=flag)
566 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")) THEN
567 section => section_vals_get_subs_vals(restart_file, &
568 "MOTION%MD%BAROSTAT%MASS")
569 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%MASS", &
570 section)
571 section => section_vals_get_subs_vals(restart_file, &
572 "MOTION%MD%BAROSTAT%VELOCITY")
573 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%VELOCITY", &
574 section)
575 CALL set_restart_info("BAROSTAT", restarted_infos)
576 END IF
577
578 flag = check_restart(input_file, restart_file, "MOTION%MD")
579 IF (flag) THEN
580 CALL section_vals_val_get(input_file, "MOTION%MD%ENSEMBLE", i_val=ensemble)
581 IF (ensemble == npt_i_ensemble .OR. ensemble == npt_f_ensemble .OR. ensemble == npt_ia_ensemble) THEN
582 CALL section_vals_val_get(r_section, "RESTART_BAROSTAT_THERMOSTAT", l_val=flag)
583 check = check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")
584 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%BAROSTAT%THERMOSTAT", &
585 check=check)
586 IF (flag .AND. check) CALL set_restart_info("THERMOSTAT OF BAROSTAT", restarted_infos)
587 END IF
588 END IF
589
590 check = check_restart(input_file, restart_file, "MOTION%MD%SHELL")
591 IF (check) THEN
592 CALL section_vals_val_get(r_section, "RESTART_SHELL_THERMOSTAT", l_val=flag)
593 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%SHELL%THERMOSTAT")
594 CALL set_restart_info("SHELL THERMOSTAT", restarted_infos)
595 END IF
596
597 CALL section_vals_val_get(r_section, "RESTART_THERMOSTAT", l_val=flag)
598 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%THERMOSTAT")
599 IF (flag) CALL set_restart_info("PARTICLE THERMOSTAT", restarted_infos)
600
601 CALL section_vals_val_get(r_section, "RESTART_CONSTRAINT", l_val=flag)
602 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%CONSTRAINT")) THEN
603 section => section_vals_get_subs_vals(restart_file, "MOTION%CONSTRAINT")
604 CALL section_vals_set_subs_vals(input_file, "MOTION%CONSTRAINT", section)
605 CALL set_restart_info("CONSTRAINTS/RESTRAINTS", restarted_infos)
606 END IF
607
608 CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag)
609 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
610 section => section_vals_get_subs_vals(restart_file, &
611 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
612 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS", &
613 section)
614 section => section_vals_get_subs_vals(restart_file, &
615 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
616 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE", &
617 section)
618 section => section_vals_get_subs_vals(restart_file, &
619 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
620 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT", &
621 section)
622 section => section_vals_get_subs_vals(restart_file, &
623 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
624 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT", &
625 section)
626 ! Extended Lagrangian
627 section => section_vals_get_subs_vals(restart_file, &
628 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
629 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0", &
630 section)
631 section => section_vals_get_subs_vals(restart_file, &
632 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
633 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP", &
634 section)
635 section => section_vals_get_subs_vals(restart_file, &
636 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
637 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS", &
638 section)
639 section => section_vals_get_subs_vals(restart_file, &
640 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
641 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS", &
642 section)
643 CALL set_restart_info("METADYNAMICS", restarted_infos)
644 END IF
645
646 CALL section_vals_val_get(r_section, "RESTART_TEMPERATURE_ANNEALING", l_val=flag)
647 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD")) THEN
648 CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE_ANNEALING", r_val=myt, explicit=explicit1)
649 IF ((.NOT. explicit1) .OR. (abs(1._dp - myt) <= 1.e-10_dp)) THEN
650 CALL cp_warn(__location__, &
651 "I'm about to override the input temperature "// &
652 "with the temperature found in external restart "// &
653 "but TEMPERATURE_ANNEALING isn't explicitly given or it is set to 1.")
654 END IF
655 CALL section_vals_val_get(restart_file, "MOTION%MD%TEMPERATURE", r_val=myt, explicit=explicit1)
656 IF (explicit1) THEN
657 CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE", r_val=myt)
658 ELSE
659 CALL cp_warn(__location__, &
660 "I'm not going to override the input temperature "// &
661 "since the temperature isn't explicitly given in the external restart.")
662 END IF
663 END IF
664
665 CALL section_vals_val_get(r_section, "RESTART_WALKERS", l_val=flag)
666 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS")) THEN
667 CALL section_vals_val_get(restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
668 i_vals=rwalkers_status)
669 ALLOCATE (iwalkers_status(SIZE(rwalkers_status)))
670 iwalkers_status = rwalkers_status
671 CALL section_vals_val_set(input_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
672 i_vals_ptr=iwalkers_status)
673 CALL set_restart_info("WALKERS INFO", restarted_infos)
674 END IF
675
676 CALL section_vals_val_get(r_section, "RESTART_DIMER", l_val=flag)
677 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER")) THEN
678 section => section_vals_get_subs_vals(restart_file, &
679 "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR")
680 CALL section_vals_set_subs_vals(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR", &
681 section)
682 CALL set_restart_info("DIMER TRANSITION STATE SEARCH", restarted_infos)
683 END IF
684
685 CALL section_vals_val_get(r_section, "CUSTOM_PATH", n_rep_val=n_rep_val)
686 DO i_rep_val = 1, n_rep_val
687 CALL section_vals_val_get(r_section, "CUSTOM_PATH", i_rep_val=i_rep_val, c_val=path)
688 IF (path /= " ") THEN
689 section => section_vals_get_subs_vals(restart_file, path)
690 CALL section_vals_set_subs_vals(input_file, path, section)
691 CALL set_restart_info("USER RESTART: "//trim(path), restarted_infos)
692 END IF
693 END DO
694
695 CALL section_vals_val_get(r_section, "RESTART_RTP", l_val=flag)
696 ! IF(flag.AND.check_restart(input_file, restart_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")) THEN
697 IF (flag) THEN
698 section => section_vals_get_subs_vals(restart_file, &
699 "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
700 CALL section_vals_val_get(section, "INITIAL_WFN", i_val=myi)
701 CALL section_vals_val_set(input_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION%INITIAL_WFN", &
702 i_val=myi)
703 CALL set_restart_info("REAL TIME PROPAGATION", restarted_infos)
704 END IF
705
706 ! PIMD
707 CALL section_vals_val_get(r_section, "RESTART_PINT_POS", l_val=flag)
708 IF (flag) THEN
709 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%COORD")
710 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%COORD", section)
711 CALL set_restart_info("PINT BEAD POSITIONS", restarted_infos)
712 END IF
713 CALL section_vals_val_get(r_section, "RESTART_PINT_VEL", l_val=flag)
714 IF (flag) THEN
715 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%VELOCITY")
716 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%VELOCITY", section)
717 CALL set_restart_info("PINT BEAD VELOCITIES", restarted_infos)
718 END IF
719 CALL section_vals_val_get(r_section, "RESTART_PINT_NOSE", l_val=flag)
720 IF (flag) THEN
721 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%COORD")
722 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%COORD", section)
723 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%VELOCITY")
724 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%VELOCITY", section)
725 CALL set_restart_info("PINT NOSE THERMOSTAT", restarted_infos)
726 END IF
727 CALL section_vals_val_get(r_section, "RESTART_PINT_GLE", l_val=flag)
728 IF (flag) THEN
729 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%GLE")
730 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%GLE", section)
731 CALL set_restart_info("PINT GLE THERMOSTAT", restarted_infos)
732 END IF
733
734 ! PIMC
735 !
736 CALL section_vals_val_get(r_section, "RESTART_HELIUM_POS", l_val=flag)
737 IF (flag) THEN
738 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
739 explicit=explicit1)
740 IF (.NOT. explicit1) THEN
741 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
742 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
743 END IF
744 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%COORD")
745 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%COORD", section)
746 CALL set_restart_info("HELIUM BEAD POSITIONS", restarted_infos)
747 END IF
748 !
749 CALL section_vals_val_get(r_section, "RESTART_HELIUM_PERMUTATION", l_val=flag)
750 IF (flag) THEN
751 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
752 explicit=explicit1)
753 IF (.NOT. explicit1) THEN
754 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
755 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
756 END IF
757 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%PERM")
758 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%PERM", section)
759 CALL set_restart_info("HELIUM PERMUTATION STATE", restarted_infos)
760 END IF
761 !
762 CALL section_vals_val_get(r_section, "RESTART_HELIUM_FORCE", l_val=flag)
763 IF (flag) THEN
764 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
765 explicit=explicit1)
766 IF (.NOT. explicit1) THEN
767 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
768 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
769 END IF
770 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%FORCE")
771 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%FORCE", section)
772 CALL set_restart_info("HELIUM FORCES ON SOLUTE", restarted_infos)
773 END IF
774 !
775 CALL section_vals_val_get(r_section, "RESTART_HELIUM_RNG", l_val=flag)
776 IF (flag) THEN
777 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
778 explicit=explicit1)
779 IF (.NOT. explicit1) THEN
780 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
781 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
782 END IF
783 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RNG_STATE")
784 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RNG_STATE", section)
785 CALL set_restart_info("HELIUM RNG STATE", restarted_infos)
786 END IF
787 !
788 !
789 CALL section_vals_val_get(r_section, "RESTART_HELIUM_DENSITIES", l_val=flag)
790 IF (flag) THEN
791 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
792 explicit=explicit1)
793 IF (.NOT. explicit1) THEN
794 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
795 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
796 END IF
797 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RHO")
798 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RHO", section)
799 CALL set_restart_info("HELIUM DENSITIES", restarted_infos)
800 END IF
801 !
802 CALL section_vals_val_set(r_section, "RESTART_FILE_NAME", c_val=" ")
803 CALL section_vals_release(restart_file)
804 CALL release_restart_info(restarted_infos, r_file_path, binary_restart_file, &
805 output_unit)
806 END block
807 END IF
808 CALL timestop(handle)
809 END SUBROUTINE handle_ext_restart
810
811! **************************************************************************************************
812!> \brief store information on the restarted quantities
813!> \param label ...
814!> \param restarted_infos ...
815!> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
816! **************************************************************************************************
817 SUBROUTINE set_restart_info(label, restarted_infos)
818
819 CHARACTER(LEN=*), INTENT(IN) :: label
820 CHARACTER(LEN=default_string_length), &
821 DIMENSION(:), POINTER :: restarted_infos
822
823 INTEGER :: isize
824
825 isize = 0
826 IF (ASSOCIATED(restarted_infos)) isize = SIZE(restarted_infos)
827 isize = isize + 1
828 CALL reallocate(restarted_infos, 1, isize)
829 restarted_infos(isize) = trim(label)
830
831 END SUBROUTINE set_restart_info
832
833! **************************************************************************************************
834!> \brief dumps on output the information on the information effectively restarted
835!> \param restarted_infos ...
836!> \param r_file_path ...
837!> \param binary_restart_file ...
838!> \param output_unit ...
839!> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
840! **************************************************************************************************
841 SUBROUTINE release_restart_info(restarted_infos, r_file_path, &
842 binary_restart_file, output_unit)
843 CHARACTER(LEN=default_string_length), &
844 DIMENSION(:), POINTER :: restarted_infos
845 CHARACTER(LEN=*), INTENT(IN) :: r_file_path, binary_restart_file
846 INTEGER, INTENT(IN) :: output_unit
847
848 INTEGER :: i, j
849
850 IF (output_unit > 0 .AND. ASSOCIATED(restarted_infos)) THEN
851 WRITE (output_unit, '(1X,79("*"))')
852 WRITE (output_unit, '(1X,"*",T30,A,T80,"*")') " RESTART INFORMATION "
853 WRITE (output_unit, '(1X,79("*"))')
854 WRITE (output_unit, '(1X,"*",T80,"*")')
855 i = 1
856 WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " RESTART FILE NAME: ", &
857 r_file_path(53*(i - 1) + 1:53*i)
858 DO i = 2, ceiling(real(len_trim(r_file_path), kind=dp)/53.0_dp)
859 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') r_file_path(53*(i - 1) + 1:53*i)
860 END DO
861 IF (len_trim(binary_restart_file) > 0) THEN
862 i = 1
863 WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " BINARY RESTART FILE: ", &
864 binary_restart_file(53*(i - 1) + 1:53*i)
865 DO i = 2, ceiling(real(len_trim(binary_restart_file), kind=dp)/53.0_dp)
866 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') binary_restart_file(53*(i - 1) + 1:53*i)
867 END DO
868 END IF
869 WRITE (output_unit, '(1X,"*",T80,"*")')
870 WRITE (output_unit, '(1X,"*", A,T80,"*")') " RESTARTED QUANTITIES: "
871 DO j = 1, SIZE(restarted_infos)
872 DO i = 1, ceiling(real(len_trim(restarted_infos(j)), kind=dp)/53.0_dp)
873 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') restarted_infos(j) (53*(i - 1) + 1:53*i)
874 END DO
875 END DO
876 WRITE (output_unit, '(1X,79("*"),/)')
877 END IF
878 IF (ASSOCIATED(restarted_infos)) THEN
879 DEALLOCATE (restarted_infos)
880 END IF
881 END SUBROUTINE release_restart_info
882
883! **************************************************************************************************
884!> \brief Possibly restart thermostats information
885!> \param flag ...
886!> \param input_file the input file to initialize
887!> \param restart_file ...
888!> \param path ...
889!> \param check ...
890!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
891! **************************************************************************************************
892 SUBROUTINE restart_thermostat(flag, input_file, restart_file, path, check)
893 LOGICAL, INTENT(IN) :: flag
894 TYPE(section_vals_type), POINTER :: input_file, restart_file
895 CHARACTER(LEN=*), INTENT(IN) :: path
896 LOGICAL, INTENT(IN), OPTIONAL :: check
897
898 INTEGER :: input_region, input_type, &
899 restart_region, restart_type
900 LOGICAL :: check_loc, skip_other_checks
901 TYPE(section_vals_type), POINTER :: section
902
903 check_loc = check_restart(input_file, restart_file, trim(path))
904 skip_other_checks = PRESENT(check)
905 IF (skip_other_checks) check_loc = check
906 IF (flag .AND. check_loc) THEN
907 ! Let's check if the thermostat type is different otherwise it does not make any
908 ! sense to do any kind of restart
909 CALL section_vals_val_get(input_file, trim(path)//"%TYPE", i_val=input_type)
910 CALL section_vals_val_get(restart_file, trim(path)//"%TYPE", i_val=restart_type)
911
912 IF (input_type == do_thermo_same_as_part) THEN
913 CALL section_vals_val_get(input_file, "MOTION%MD%THERMOSTAT%TYPE", i_val=input_type)
914 END IF
915
916 IF (skip_other_checks) THEN
917 input_region = do_region_global
918 restart_region = do_region_global
919 ELSE
920 ! Also the regions must be the same..
921 CALL section_vals_val_get(input_file, trim(path)//"%REGION", i_val=input_region)
922 CALL section_vals_val_get(restart_file, trim(path)//"%REGION", i_val=restart_region)
923 END IF
924
925 IF ((input_type == restart_type) .AND. (input_region == restart_region)) THEN
926 SELECT CASE (input_type)
927 CASE (do_thermo_nose)
928 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%COORD")
929 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%COORD", section)
930
931 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%VELOCITY")
932 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%VELOCITY", section)
933
934 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%MASS")
935 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%MASS", section)
936
937 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%FORCE")
938 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%FORCE", section)
939 CASE (do_thermo_csvr)
940 section => section_vals_get_subs_vals(restart_file, trim(path)//"%CSVR%THERMOSTAT_ENERGY")
941 CALL section_vals_set_subs_vals(input_file, trim(path)//"%CSVR%THERMOSTAT_ENERGY", section)
942 section => section_vals_get_subs_vals(restart_file, trim(path)//"%CSVR%RNG_INIT")
943 CALL section_vals_set_subs_vals(input_file, trim(path)//"%CSVR%RNG_INIT", section)
944 CASE (do_thermo_gle)
945 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%THERMOSTAT_ENERGY")
946 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%THERMOSTAT_ENERGY", section)
947 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%RNG_INIT")
948 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%RNG_INIT", section)
949 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%S")
950 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%S", section)
951 CASE (do_thermo_al)
952 section => section_vals_get_subs_vals(restart_file, trim(path)//"%AD_LANGEVIN%CHI")
953 CALL section_vals_set_subs_vals(input_file, trim(path)//"%AD_LANGEVIN%CHI", section)
954 section => section_vals_get_subs_vals(restart_file, trim(path)//"%AD_LANGEVIN%MASS")
955 CALL section_vals_set_subs_vals(input_file, trim(path)//"%AD_LANGEVIN%MASS", section)
956 END SELECT
957 ELSE
958 IF (input_type /= restart_type) &
959 CALL cp_warn(__location__, &
960 "Requested to restart thermostat: "//trim(path)//". The thermostat "// &
961 "specified in the input file and the information present in the restart "// &
962 "file do not match the same type of thermostat! Restarting is not possible! "// &
963 "Thermostat will not be restarted! ")
964 IF (input_region /= restart_region) &
965 CALL cp_warn(__location__, &
966 "Requested to restart thermostat: "//trim(path)//". The thermostat "// &
967 "specified in the input file and the information present in the restart "// &
968 "file do not match the same type of REGION! Restarting is not possible! "// &
969 "Thermostat will not be restarted! ")
970 END IF
971 END IF
972 END SUBROUTINE restart_thermostat
973
974! **************************************************************************************************
975!> \brief Checks if there are the proper conditions to do a restart
976!> \param input_file the input file to initialize
977!> \param restart_file ...
978!> \param tag_section ...
979!> \return ...
980!> \author teo
981! **************************************************************************************************
982 FUNCTION check_restart(input_file, restart_file, tag_section) RESULT(do_restart)
983 TYPE(section_vals_type), POINTER :: input_file, restart_file
984 CHARACTER(LEN=*), INTENT(IN) :: tag_section
985 LOGICAL :: do_restart
986
987 CHARACTER(len=*), PARAMETER :: routinen = 'check_restart'
988
989 INTEGER :: handle
990 LOGICAL :: explicit1, explicit2
991 TYPE(section_vals_type), POINTER :: work_section
992
993 CALL timeset(routinen, handle)
994 NULLIFY (work_section)
995 work_section => section_vals_get_subs_vals(input_file, trim(tag_section))
996 CALL section_vals_get(work_section, explicit=explicit1)
997 work_section => section_vals_get_subs_vals(restart_file, trim(tag_section))
998 CALL section_vals_get(work_section, explicit=explicit2)
999
1000 do_restart = explicit1 .AND. explicit2
1001 CALL timestop(handle)
1002 END FUNCTION check_restart
1003
1004! **************************************************************************************************
1005!> \brief Removes section used to restart a calculation from an
1006!> input file in memory
1007!> \param input_file the input file to initialize
1008!> \author teo
1009! **************************************************************************************************
1010 SUBROUTINE remove_restart_info(input_file)
1011 TYPE(section_vals_type), POINTER :: input_file
1012
1013 CHARACTER(len=*), PARAMETER :: routinen = 'remove_restart_info'
1014
1015 INTEGER :: handle, iforce_eval, nforce_eval1
1016 LOGICAL :: explicit1
1017 TYPE(section_vals_type), POINTER :: md_section, motion_section, section1, &
1018 section_to_delete, sections1, &
1019 work_section
1020
1021 CALL timeset(routinen, handle)
1022
1023 NULLIFY (work_section)
1024 section_to_delete => section_vals_get_subs_vals(input_file, "EXT_RESTART")
1025 CALL section_vals_remove_values(section_to_delete)
1026 sections1 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
1027 CALL section_vals_get(sections1, n_repetition=nforce_eval1)
1028
1029 DO iforce_eval = 1, nforce_eval1
1030 section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", i_rep_section=iforce_eval)
1031 section_to_delete => section_vals_get_subs_vals(section1, "COORD")
1032 CALL section_vals_remove_values(section_to_delete)
1033 section_to_delete => section_vals_get_subs_vals(section1, "VELOCITY")
1034 CALL section_vals_remove_values(section_to_delete)
1035 END DO
1036
1037 motion_section => section_vals_get_subs_vals(input_file, "MOTION")
1038 md_section => section_vals_get_subs_vals(motion_section, "MD")
1039 CALL section_vals_get(md_section, explicit=explicit1)
1040 IF (explicit1) THEN
1041 CALL section_vals_val_unset(md_section, "STEP_START_VAL")
1042 CALL section_vals_val_unset(md_section, "TIME_START_VAL")
1043 CALL section_vals_val_unset(md_section, "ECONS_START_VAL")
1044 END IF
1045 work_section => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN")
1046 CALL section_vals_get(work_section, explicit=explicit1)
1047 IF (explicit1) THEN
1048 CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%STEP_START_VAL")
1049 CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%NHILLS_START_VAL")
1050 END IF
1051 section_to_delete => section_vals_get_subs_vals(motion_section, "BAND%REPLICA")
1052 CALL section_vals_remove_values(section_to_delete)
1053 section_to_delete => section_vals_get_subs_vals(md_section, "AVERAGES%RESTART_AVERAGES")
1054 CALL section_vals_remove_values(section_to_delete)
1055 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%COORD")
1056 CALL section_vals_remove_values(section_to_delete)
1057 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%VELOCITY")
1058 CALL section_vals_remove_values(section_to_delete)
1059 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%MASS")
1060 CALL section_vals_remove_values(section_to_delete)
1061 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%FORCE")
1062 CALL section_vals_remove_values(section_to_delete)
1063 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%MASS")
1064 CALL section_vals_remove_values(section_to_delete)
1065 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%VELOCITY")
1066 CALL section_vals_remove_values(section_to_delete)
1067 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%COORD")
1068 CALL section_vals_remove_values(section_to_delete)
1069 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%VELOCITY")
1070 CALL section_vals_remove_values(section_to_delete)
1071 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%MASS")
1072 CALL section_vals_remove_values(section_to_delete)
1073 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%FORCE")
1074 CALL section_vals_remove_values(section_to_delete)
1075 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%COORD")
1076 CALL section_vals_remove_values(section_to_delete)
1077 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%VELOCITY")
1078 CALL section_vals_remove_values(section_to_delete)
1079 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%MASS")
1080 CALL section_vals_remove_values(section_to_delete)
1081 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%FORCE")
1082 CALL section_vals_remove_values(section_to_delete)
1083 ! Constrained/Restrained section
1084 section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%FIX_ATOM_RESTART")
1085 CALL section_vals_remove_values(section_to_delete)
1086 section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%COLVAR_RESTART")
1087 CALL section_vals_remove_values(section_to_delete)
1088 ! Free energies restarts
1089 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
1090 CALL section_vals_remove_values(section_to_delete)
1091 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
1092 CALL section_vals_remove_values(section_to_delete)
1093 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
1094 CALL section_vals_remove_values(section_to_delete)
1095 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
1096 CALL section_vals_remove_values(section_to_delete)
1097 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
1098 CALL section_vals_remove_values(section_to_delete)
1099 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
1100 CALL section_vals_remove_values(section_to_delete)
1101 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
1102 CALL section_vals_remove_values(section_to_delete)
1103 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
1104 CALL section_vals_remove_values(section_to_delete)
1105 CALL timestop(handle)
1106 END SUBROUTINE remove_restart_info
1107
1108! **************************************************************************************************
1109!> \brief This subroutine controls the defaults for the restartable quantities..
1110!> \param r_section ...
1111!> \author teo - University of Zurich - 09.2007 [tlaino]
1112! **************************************************************************************************
1113 SUBROUTINE handle_defaults_restart(r_section)
1114 TYPE(section_vals_type), POINTER :: r_section
1115
1116 CHARACTER(len=*), PARAMETER :: routinen = 'handle_defaults_restart'
1117
1118 INTEGER :: handle, ik, nval
1119 LOGICAL :: restart_default
1120 TYPE(keyword_type), POINTER :: keyword
1121 TYPE(section_type), POINTER :: section
1122
1123 CALL timeset(routinen, handle)
1124 NULLIFY (keyword, section)
1125 CALL section_vals_get(r_section, section=section)
1126 CALL section_vals_val_get(r_section, "RESTART_DEFAULT", l_val=restart_default)
1127 DO ik = -1, section%n_keywords
1128 keyword => section%keywords(ik)%keyword
1129 IF (ASSOCIATED(keyword)) THEN
1130 IF (keyword%type_of_var == logical_t .AND. keyword%names(1) (1:8) == "RESTART_") THEN
1131 IF (trim(keyword%names(1)) == "RESTART_DEFAULT") cycle
1132 CALL section_vals_val_get(r_section, keyword%names(1), n_rep_val=nval)
1133 IF (nval == 0) THEN
1134 ! User didn't specify any value, use the value of the RESTART_DEFAULT keyword..
1135 CALL section_vals_val_set(r_section, keyword%names(1), l_val=restart_default)
1136 END IF
1137 END IF
1138 END IF
1139 END DO
1140 CALL timestop(handle)
1141
1142 END SUBROUTINE handle_defaults_restart
1143
1144END 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:110
input_constants::xc_funct_tpss
integer, parameter, public xc_funct_tpss
Definition input_constants.F:551
input_constants::xc_funct_xwpbe
integer, parameter, public xc_funct_xwpbe
Definition input_constants.F:551
input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition input_constants.F:551
input_constants::xc_funct_olyp
integer, parameter, public xc_funct_olyp
Definition input_constants.F:551
input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition input_constants.F:551
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:551
input_constants::npt_i_ensemble
integer, parameter, public npt_i_ensemble
Definition input_constants.F:95
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:592
input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition input_constants.F:551
input_constants::xc_funct_beefvdw
integer, parameter, public xc_funct_beefvdw
Definition input_constants.F:551
input_constants::xc_funct_pade
integer, parameter, public xc_funct_pade
Definition input_constants.F:551
input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition input_constants.F:551
input_constants::do_thermo_al
integer, parameter, public do_thermo_al
Definition input_constants.F:110
input_constants::do_thermo_csvr
integer, parameter, public do_thermo_csvr
Definition input_constants.F:110
input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:598
input_constants::do_thermo_gle
integer, parameter, public do_thermo_gle
Definition input_constants.F:110
input_constants::npt_ia_ensemble
integer, parameter, public npt_ia_ensemble
Definition input_constants.F:95
input_constants::npt_f_ensemble
integer, parameter, public npt_f_ensemble
Definition input_constants.F:95
input_constants::do_region_global
integer, parameter, public do_region_global
Definition input_constants.F:412
input_constants::negf_run
integer, parameter, public negf_run
Definition input_constants.F:121
input_constants::xc_funct_b3lyp
integer, parameter, public xc_funct_b3lyp
Definition input_constants.F:551
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:551
input_constants::xc_funct_hcth120
integer, parameter, public xc_funct_hcth120
Definition input_constants.F:551
input_constants::do_thermo_same_as_part
integer, parameter, public do_thermo_same_as_part
Definition input_constants.F:110
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:1011
input_cp2k_check::xc_functionals_expand
subroutine, public xc_functionals_expand(functionals, xc_section)
expand a shortcutted functional section
Definition input_cp2k_check.F:146
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:1347
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:601
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:1216
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:779
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:889
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:724
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:697
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:817
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:1679
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:1040
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:646
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:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763