(git:fc9bb57)
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 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief checks the input and perform some automatic "magic" on it
10!> \par History
11!> 01.2006 created [fawzi]
12!> \author fawzi
13! **************************************************************************************************
14MODULE input_cp2k_check
15 USE cp_log_handling, ONLY: cp_to_string
16 USE cp_parser_types, ONLY: cp_parser_type,&
17 parser_create,&
18 parser_release
19 USE cp_units, ONLY: cp_unit_set_create,&
20 cp_unit_set_release,&
21 cp_unit_set_type
22 USE input_constants, ONLY: &
23 do_qs, do_region_global, do_thermo_al, do_thermo_csvr, do_thermo_gle, do_thermo_nose, &
24 do_thermo_same_as_part, mimic_run, negf_run, npt_f_ensemble, npt_i_ensemble, &
25 npt_ia_ensemble, vdw_nl_lmkll, xc_funct_b3lyp, xc_funct_beefvdw, xc_funct_blyp, &
26 xc_funct_bp, xc_funct_hcth120, xc_funct_no_shortcut, xc_funct_olyp, xc_funct_pade, &
27 xc_funct_pbe, xc_funct_pbe0, xc_funct_tpss, xc_funct_xwpbe, xc_none, xc_vdw_fun_nonloc
28 USE input_keyword_types, ONLY: keyword_type
29 USE input_parsing, ONLY: section_vals_parse
30 USE input_section_types, ONLY: &
31 section_type, section_vals_create, section_vals_get, section_vals_get_subs_vals, &
32 section_vals_get_subs_vals2, section_vals_get_subs_vals3, section_vals_release, &
33 section_vals_remove_values, section_vals_set_subs_vals, section_vals_type, &
34 section_vals_val_get, section_vals_val_set, section_vals_val_unset
35 USE input_val_types, ONLY: logical_t
36 USE kinds, ONLY: default_path_length,&
37 default_string_length,&
38 dp
39 USE memory_utilities, ONLY: reallocate
40 USE message_passing, ONLY: mp_para_env_type
41 USE xc_input_constants, ONLY: do_vwn5
42#include "./base/base_uses.f90"
43
44 IMPLICIT NONE
45 PRIVATE
46
47 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
48 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_check'
49
50 PUBLIC :: check_cp2k_input, xc_functionals_expand, remove_restart_info
51
52CONTAINS
53
54! **************************************************************************************************
55!> \brief performs further checks on an input that parsed successfully
56!> \param input_declaration ...
57!> \param input_file the parsed input
58!> \param para_env ...
59!> \param output_unit ...
60!> \author fawzi
61!> \note
62!> at the moment does nothing
63! **************************************************************************************************
64 SUBROUTINE check_cp2k_input(input_declaration, input_file, para_env, output_unit)
65 TYPE(section_type), POINTER :: input_declaration
66 TYPE(section_vals_type), POINTER :: input_file
67 TYPE(mp_para_env_type), POINTER :: para_env
68 INTEGER, INTENT(IN), OPTIONAL :: output_unit
69
70 CHARACTER(len=*), PARAMETER :: routinen = 'check_cp2k_input'
71
72 INTEGER :: force_eval_method, handle, iforce_eval, &
73 nforce_eval, run_type
74 LOGICAL :: apply_ext_potential, do_center, &
75 explicit, explicit_embed, explicit_mix
76 TYPE(section_vals_type), POINTER :: section, section1, section2, section3, &
77 section4, sections
78
79 CALL timeset(routinen, handle)
80 cpassert(ASSOCIATED(input_file))
81 cpassert(input_file%ref_count > 0)
82 ! ext_restart
83 IF (PRESENT(output_unit)) THEN
84 CALL handle_ext_restart(input_declaration, input_file, para_env, output_unit)
85 END IF
86
87 ! checks on force_eval section
88 sections => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
89 CALL section_vals_get(sections, n_repetition=nforce_eval)
90
91 ! multiple force_eval only if present RESPA, or MIXED or EMBED calculation is performed
92 section2 => section_vals_get_subs_vals(input_file, "MOTION%MD%RESPA")
93 CALL section_vals_get(section2, explicit=explicit)
94 DO iforce_eval = 1, nforce_eval
95 section3 => section_vals_get_subs_vals(sections, "MIXED", &
96 i_rep_section=iforce_eval)
97 CALL section_vals_get(section3, explicit=explicit_mix)
98 IF (explicit_mix) EXIT
99 END DO
100 DO iforce_eval = 1, nforce_eval
101 section4 => section_vals_get_subs_vals(sections, "EMBED", &
102 i_rep_section=iforce_eval)
103 CALL section_vals_get(section4, explicit=explicit_embed)
104 IF (explicit_embed) EXIT
105 END DO
106 ! also allow multiple force_eval for NEGF run
107 CALL section_vals_val_get(input_file, "GLOBAL%RUN_TYPE", i_val=run_type)
108
109 IF (((explicit .AND. (nforce_eval == 1)) .OR. (.NOT. explicit .AND. (nforce_eval > 1))) .AND. run_type /= negf_run) THEN
110 IF ((explicit_mix .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_mix .AND. (nforce_eval > 1))) THEN
111 IF ((explicit_embed .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_embed .AND. (nforce_eval > 1))) THEN
112 CALL cp_abort(__location__, &
113 "Error multiple force_env without RESPA or MIXED or EMBED, or RESPA with one single "// &
114 "or MIXED with only two force_env section.")
115 END IF
116 END IF
117 END IF
118 DO iforce_eval = 1, nforce_eval
119 section => section_vals_get_subs_vals3(sections, "DFT", i_rep_section=iforce_eval)
120 ! xc: expand and fix default for tddfpt
121 section1 => section_vals_get_subs_vals(section, "XC")
122 section2 => section_vals_get_subs_vals(section, "XC%XC_FUNCTIONAL")
123 CALL xc_functionals_expand(section2, section1)
124 section1 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL")
125 section2 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL%XC_FUNCTIONAL")
126 CALL xc_functionals_expand(section2, section1)
127 section1 => section_vals_get_subs_vals(sections, "PROPERTIES%RIXS%XAS_TDP%KERNEL")
128 section2 => section_vals_get_subs_vals(sections, "PROPERTIES%RIXS%XAS_TDP%KERNEL%XC_FUNCTIONAL")
129 CALL xc_functionals_expand(section2, section1)
130 section1 => section_vals_get_subs_vals(section, "ACTIVE_SPACE%XC")
131 section2 => section_vals_get_subs_vals(section, "ACTIVE_SPACE%XC%XC_FUNCTIONAL")
132 CALL xc_functionals_expand(section2, section1)
133 END DO
134
135 ! additional checks for a MiMiC run
136 IF (run_type == mimic_run) THEN
137 ! disable CENTER_COORDINATES
138 CALL section_vals_val_get(sections, "SUBSYS%TOPOLOGY%CENTER_COORDINATES%_SECTION_PARAMETERS_", &
139 l_val=do_center)
140 IF (do_center) THEN
141 CALL section_vals_val_set(sections, &
142 "SUBSYS%TOPOLOGY%CENTER_COORDINATES%_SECTION_PARAMETERS_", &
143 l_val=.false.)
144 cpwarn("Turning off CENTER_COORDINATES for a MiMiC run.")
145 END IF
146
147 ! do not allow the use of external potential
148 section => section_vals_get_subs_vals(sections, "DFT%EXTERNAL_POTENTIAL")
149 CALL section_vals_get(section, explicit=apply_ext_potential)
150 IF (apply_ext_potential) THEN
151 cpabort("The EXTERNAL_POTENTIAL section is not allowed for the MiMiC runtype.")
152 END IF
153
154 ! force eval methods supported with MiMiC
155 CALL section_vals_val_get(sections, "METHOD", i_val=force_eval_method)
156 IF (force_eval_method /= do_qs) THEN
157 cpabort("At the moment, only Quickstep method is supported with MiMiC.")
158 END IF
159 END IF
160
161 CALL timestop(handle)
162 END SUBROUTINE check_cp2k_input
163
164! **************************************************************************************************
165!> \brief expand a shortcutted functional section
166!> \param functionals the functional section to expand
167!> \param xc_section ...
168!> \author fawzi
169! **************************************************************************************************
170 SUBROUTINE xc_functionals_expand(functionals, xc_section)
171 TYPE(section_vals_type), POINTER :: functionals, xc_section
172
173 CHARACTER(LEN=512) :: wrn_msg
174 INTEGER :: ifun, nfun, shortcut
175 TYPE(section_vals_type), POINTER :: xc_fun
176
177 CALL section_vals_val_get(functionals, "_SECTION_PARAMETERS_", &
178 i_val=shortcut)
179
180 ifun = 0
181 nfun = 0
182 DO
183 ifun = ifun + 1
184 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
185 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
186 nfun = nfun + 1
187 END DO
188!
189 IF (shortcut /= xc_funct_no_shortcut .AND. shortcut /= xc_none .AND. nfun > 0) THEN
190 WRITE (wrn_msg, '(A)') "User requested a shortcut while defining an explicit XC functional. "// &
191 "This is not recommended as it could lead to spurious behaviour. Please check input parameters."
192 cpwarn(wrn_msg)
193 END IF
194
195 SELECT CASE (shortcut)
196 CASE (xc_funct_no_shortcut, xc_none)
197 ! nothing to expand
198 CASE (xc_funct_pbe0)
199 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
200 l_val=.true.)
201 CALL section_vals_val_set(functionals, "PBE%SCALE_X", &
202 r_val=0.75_dp)
203 CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
204 r_val=1.0_dp)
205 ! Hartree Fock Exact Exchange
206 CALL section_vals_val_set(xc_section, "HF%FRACTION", &
207 r_val=0.25_dp)
208 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
209 i_val=xc_funct_no_shortcut)
210 CASE (xc_funct_beefvdw)
211 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", & !40% PBEc
212 l_val=.true.)
213 CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
214 r_val=0.3998335231_dp)
215 CALL section_vals_val_set(functionals, "PBE%SCALE_X", & !no PBEx
216 r_val=0.0000000000_dp)
217
218 !PW92 correlation functional from libxc is required.
219 !The cp2k-native PW92 gives disagreeing results (in the 0.01E_H
220 !decimal) and yields inconsistent forces in a DEBUG run.
221 !(rk, 6.3.2014)
222 CALL section_vals_val_set(functionals, "LDA_C_PW%_SECTION_PARAMETERS_", & !60%LDA
223 l_val=.true.)
224 CALL section_vals_val_set(functionals, "LDA_C_PW%SCALE", &
225 r_val=0.6001664769_dp)
226
227 CALL section_vals_val_set(functionals, "BEEF%_SECTION_PARAMETERS_", & !BEEF exchange
228 l_val=.true.)
229
230 !NONLOCAL, LMKLL.
231 CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%DISPERSION_FUNCTIONAL", &
232 i_val=xc_vdw_fun_nonloc)
233 CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%NON_LOCAL%TYPE", &
234 i_val=vdw_nl_lmkll)
235 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
236 i_val=xc_funct_no_shortcut)
237 CASE (xc_funct_b3lyp)
238 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
239 l_val=.true.)
240 CALL section_vals_val_set(functionals, "BECKE88%SCALE_X", &
241 r_val=0.72_dp)
242 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
243 l_val=.true.)
244 CALL section_vals_val_set(functionals, "LYP%SCALE_C", &
245 r_val=0.81_dp)
246 CALL section_vals_val_set(functionals, "VWN%_SECTION_PARAMETERS_", &
247 l_val=.true.)
248 CALL section_vals_val_set(functionals, "VWN%FUNCTIONAL_TYPE", &
249 i_val=do_vwn5)
250 CALL section_vals_val_set(functionals, "VWN%SCALE_C", &
251 r_val=0.19_dp)
252 CALL section_vals_val_set(functionals, "XALPHA%_SECTION_PARAMETERS_", &
253 l_val=.true.)
254 CALL section_vals_val_set(functionals, "XALPHA%SCALE_X", &
255 r_val=0.08_dp)
256 ! Hartree Fock Exact Exchange
257 CALL section_vals_val_set(xc_section, "HF%FRACTION", &
258 r_val=0.20_dp)
259 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
260 i_val=xc_funct_no_shortcut)
261 CASE (xc_funct_blyp)
262 CALL section_vals_val_set(functionals, "BECKE88%_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_bp)
269 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
270 l_val=.true.)
271 CALL section_vals_val_set(functionals, "P86C%_SECTION_PARAMETERS_", &
272 l_val=.true.)
273 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
274 i_val=xc_funct_no_shortcut)
275 CASE (xc_funct_pade)
276 CALL section_vals_val_set(functionals, "PADE%_SECTION_PARAMETERS_", &
277 l_val=.true.)
278 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
279 i_val=xc_funct_no_shortcut)
280 CASE (xc_funct_pbe)
281 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
282 l_val=.true.)
283 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
284 i_val=xc_funct_no_shortcut)
285 CASE (xc_funct_xwpbe)
286 CALL section_vals_val_set(functionals, "XWPBE%_SECTION_PARAMETERS_", &
287 l_val=.true.)
288 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
289 i_val=xc_funct_no_shortcut)
290 CASE (xc_funct_tpss)
291 CALL section_vals_val_set(functionals, "TPSS%_SECTION_PARAMETERS_", &
292 l_val=.true.)
293 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
294 i_val=xc_funct_no_shortcut)
295 CASE (xc_funct_olyp)
296 CALL section_vals_val_set(functionals, "OPTX%_SECTION_PARAMETERS_", &
297 l_val=.true.)
298 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
299 l_val=.true.)
300 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
301 i_val=xc_funct_no_shortcut)
302 CASE (xc_funct_hcth120)
303 CALL section_vals_val_set(functionals, "HCTH%_SECTION_PARAMETERS_", &
304 l_val=.true.)
305 CALL section_vals_val_set(functionals, "HCTH%PARAMETER_SET", &
306 i_val=120)
307 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
308 i_val=xc_funct_no_shortcut)
309 CASE default
310 cpabort("unknown shortcut "//trim(adjustl(cp_to_string(shortcut))))
311 END SELECT
312 END SUBROUTINE xc_functionals_expand
313
314! **************************************************************************************************
315!> \brief Replaces the requested sections in the input with those found
316!> in the external restart (EXT_RESTART%RESTART_FILE_NAME).
317!> \param input_declaration ...
318!> \param input_file the input file to initialize
319!> \param para_env ...
320!> \param output_unit ...
321!> \author fawzi
322! **************************************************************************************************
323 SUBROUTINE handle_ext_restart(input_declaration, input_file, para_env, output_unit)
324 TYPE(section_type), POINTER :: input_declaration
325 TYPE(section_vals_type), POINTER :: input_file
326 TYPE(mp_para_env_type), POINTER :: para_env
327 INTEGER, INTENT(IN) :: output_unit
328
329 CHARACTER(len=*), PARAMETER :: routinen = 'handle_ext_restart'
330
331 CHARACTER(default_path_length) :: r_file_path
332 INTEGER :: handle
333 TYPE(section_vals_type), POINTER :: r_section
334
335 CALL timeset(routinen, handle)
336 ! Handle restart file
337 r_section => section_vals_get_subs_vals(input_file, "EXT_RESTART")
338 CALL section_vals_val_get(r_section, "RESTART_FILE_NAME", c_val=r_file_path)
339
340 IF (r_file_path /= " ") THEN
341 block
342 CHARACTER(default_path_length) :: binary_restart_file
343 CHARACTER(default_string_length) :: path
344 CHARACTER(LEN=default_string_length), &
345 DIMENSION(:), POINTER :: restarted_infos
346 INTEGER :: ensemble, i_rep_val, &
347 iforce_eval, myi, n_rep_val, &
348 nforce_eval1, nforce_eval2
349 INTEGER, DIMENSION(:), POINTER :: ivec, iwalkers_status, iwork, &
350 rwalkers_status
351 LOGICAL :: bsse_check, check, explicit1, explicit2, &
352 flag, flag2, qmmm_check, subsys_check
353 REAL(kind=dp) :: myt
354 REAL(kind=dp), DIMENSION(:), POINTER :: vec, work
355 TYPE(section_vals_type), POINTER :: rep_sections, restart_file, &
356 section, section1, section2, &
357 sections1, sections2
358
359 NULLIFY (restarted_infos, iwalkers_status, rwalkers_status, vec, ivec, work, iwork)
360 CALL section_vals_val_get(r_section, "BINARY_RESTART_FILE_NAME", c_val=binary_restart_file)
361
362 block
363 TYPE(cp_parser_type) :: cpparser
364 TYPE(cp_unit_set_type) :: default_units
365 ! parse the input
366 NULLIFY (restart_file)
367 CALL section_vals_create(restart_file, input_declaration)
368 CALL parser_create(cpparser, file_name=r_file_path, para_env=para_env)
369 CALL cp_unit_set_create(default_units, "OUTPUT")
370 CALL section_vals_parse(restart_file, cpparser, root_section=.false., &
371 default_units=default_units)
372 CALL cp_unit_set_release(default_units)
373 CALL parser_release(cpparser)
374 END block
375
376 ! Restart and input files same number of force_env sections
377 sections1 => section_vals_get_subs_vals(restart_file, "FORCE_EVAL")
378 CALL section_vals_get(sections1, n_repetition=nforce_eval1)
379 sections2 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
380 CALL section_vals_get(sections2, n_repetition=nforce_eval2)
381 IF (nforce_eval1 /= nforce_eval2) THEN
382 cpabort("Restart and input file MUST have the number of force_env sections")
383 END IF
384 ! Handle default restarts
385 CALL handle_defaults_restart(r_section)
386
387 ! Real restart of force_evals
388 DO iforce_eval = 1, nforce_eval1
389 section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", &
390 i_rep_section=iforce_eval)
391 section2 => section_vals_get_subs_vals3(sections2, "SUBSYS", &
392 i_rep_section=iforce_eval)
393 ! Some care needs to be handled when treating multiple force_eval
394 ! Both subsys need to be consistently associated or not
395 ! Mixed stuff will be rejected for safety reason..
396 subsys_check = (ASSOCIATED(section1) .EQV. ASSOCIATED(section2))
397 IF (subsys_check) THEN
398 IF (ASSOCIATED(section1)) THEN
399 CALL section_vals_val_get(r_section, "RESTART_CELL", l_val=flag)
400 IF (flag) THEN
401 section => section_vals_get_subs_vals(section1, "CELL")
402 CALL section_vals_set_subs_vals(section2, "CELL", section)
403 CALL set_restart_info("CELL", restarted_infos)
404 END IF
405
406 CALL section_vals_val_get(r_section, "RESTART_POS", l_val=flag)
407 IF (flag) THEN
408 section => section_vals_get_subs_vals(section1, "COORD")
409 CALL section_vals_set_subs_vals(section2, "COORD", section)
410 CALL set_restart_info("COORDINATES", restarted_infos)
411 ! Copy over also the information on the multiple_unit_cell
412 CALL section_vals_val_get(section1, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals=ivec)
413 ALLOCATE (iwork(3))
414 iwork = ivec
415 CALL section_vals_val_set(section2, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals_ptr=iwork)
416 END IF
417
418 CALL section_vals_val_get(r_section, "RESTART_RANDOMG", l_val=flag)
419 IF (flag) THEN
420 section => section_vals_get_subs_vals(section1, "RNG_INIT")
421 CALL section_vals_set_subs_vals(section2, "RNG_INIT", section)
422 CALL set_restart_info("RANDOM NUMBER GENERATOR", restarted_infos)
423 END IF
424
425 CALL section_vals_val_get(r_section, "RESTART_VEL", l_val=flag)
426 IF (flag) THEN
427 section => section_vals_get_subs_vals(section1, "VELOCITY")
428 CALL section_vals_set_subs_vals(section2, "VELOCITY", section)
429 CALL set_restart_info("VELOCITIES", restarted_infos)
430 END IF
431
432 ! Core-Shell information "restarted" only when strictly necessary
433 CALL section_vals_val_get(r_section, "RESTART_SHELL_POS", l_val=flag)
434 IF (flag) THEN
435 section => section_vals_get_subs_vals(section1, "SHELL_COORD")
436 CALL section_vals_set_subs_vals(section2, "SHELL_COORD", section)
437 IF (check_restart(section1, section2, "SHELL_COORD")) THEN
438 CALL set_restart_info("SHELL COORDINATES", restarted_infos)
439 END IF
440 END IF
441 CALL section_vals_val_get(r_section, "RESTART_CORE_POS", l_val=flag)
442 IF (flag) THEN
443 section => section_vals_get_subs_vals(section1, "CORE_COORD")
444 CALL section_vals_set_subs_vals(section2, "CORE_COORD", section)
445 IF (check_restart(section1, section2, "CORE_COORD")) THEN
446 CALL set_restart_info("CORE COORDINATES", restarted_infos)
447 END IF
448 END IF
449 CALL section_vals_val_get(r_section, "RESTART_SHELL_VELOCITY", l_val=flag)
450 IF (flag) THEN
451 section => section_vals_get_subs_vals(section1, "SHELL_VELOCITY")
452 CALL section_vals_set_subs_vals(section2, "SHELL_VELOCITY", section)
453 IF (check_restart(section1, section2, "SHELL_VELOCITY")) THEN
454 CALL set_restart_info("SHELL VELOCITIES", restarted_infos)
455 END IF
456 END IF
457 CALL section_vals_val_get(r_section, "RESTART_CORE_VELOCITY", l_val=flag)
458 IF (flag) THEN
459 section => section_vals_get_subs_vals(section1, "CORE_VELOCITY")
460 CALL section_vals_set_subs_vals(section2, "CORE_VELOCITY", section)
461 IF (check_restart(section1, section2, "CORE_VELOCITY")) THEN
462 CALL set_restart_info("CORE VELOCITIES", restarted_infos)
463 END IF
464 END IF
465 END IF
466 ELSE
467 CALL cp_abort(__location__, &
468 "Error while reading the restart file. Two force_eval have incompatible"// &
469 " subsys.One of them has an allocated subsys while the other has not! Check your"// &
470 " input file or whether the restart file is compatible with the input!")
471 END IF
472 ! QMMM restarts
473 CALL section_vals_val_get(r_section, "RESTART_QMMM", l_val=flag)
474 section1 => section_vals_get_subs_vals3(sections1, "QMMM", i_rep_section=iforce_eval)
475 section2 => section_vals_get_subs_vals3(sections2, "QMMM", i_rep_section=iforce_eval)
476 CALL section_vals_get(section1, explicit=explicit1)
477 CALL section_vals_get(section2, explicit=explicit2)
478 qmmm_check = (explicit1 .AND. explicit2)
479 IF (flag .AND. qmmm_check) THEN
480 CALL set_restart_info("QMMM TRANSLATION VECTOR", restarted_infos)
481 CALL section_vals_val_get(section1, "INITIAL_TRANSLATION_VECTOR", r_vals=vec)
482 ALLOCATE (work(3))
483 work = vec
484 CALL section_vals_val_set(section2, "INITIAL_TRANSLATION_VECTOR", r_vals_ptr=work)
485 END IF
486 ! BSSE restarts
487 CALL section_vals_val_get(r_section, "RESTART_BSSE", l_val=flag)
488 section1 => section_vals_get_subs_vals3(sections1, "BSSE", i_rep_section=iforce_eval)
489 section2 => section_vals_get_subs_vals3(sections2, "BSSE", i_rep_section=iforce_eval)
490 CALL section_vals_get(section1, explicit=explicit1)
491 CALL section_vals_get(section2, explicit=explicit2)
492 bsse_check = (explicit1 .AND. explicit2)
493 IF (flag .AND. bsse_check) THEN
494 section => section_vals_get_subs_vals(section1, "FRAGMENT_ENERGIES")
495 CALL section_vals_set_subs_vals(section2, "FRAGMENT_ENERGIES", section)
496 CALL set_restart_info("BSSE FRAGMENT ENERGIES", restarted_infos)
497 END IF
498 END DO
499
500 CALL section_vals_val_get(r_section, "RESTART_COUNTERS", l_val=flag)
501 IF (flag) THEN
502 IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
503 CALL section_vals_val_get(restart_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
504 CALL section_vals_val_set(input_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
505 CALL section_vals_val_get(restart_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
506 CALL section_vals_val_set(input_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
507 CALL section_vals_val_get(restart_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
508 CALL section_vals_val_set(input_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
509 CALL set_restart_info("MD COUNTERS", restarted_infos)
510 END IF
511 !
512 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
513 ! GEO_OPT
514 CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
515 CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
516 CALL set_restart_info("GEO_OPT COUNTERS", restarted_infos)
517 ! ROT_OPT
518 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT")) THEN
519 CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
520 i_val=myi)
521 CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
522 i_val=myi)
523 CALL set_restart_info("ROT_OPT COUNTERS", restarted_infos)
524 END IF
525 END IF
526 !
527 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
528 ! CELL_OPT
529 CALL section_vals_val_get(restart_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
530 CALL section_vals_val_set(input_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
531 CALL set_restart_info("CELL_OPT COUNTERS", restarted_infos)
532 END IF
533 !
534 IF (check_restart(input_file, restart_file, "OPTIMIZE_INPUT")) THEN
535 CALL section_vals_val_get(restart_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
536 CALL section_vals_val_set(input_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
537 CALL set_restart_info("OPTIMIZE_INPUT ITERATION NUMBER", restarted_infos)
538 END IF
539 !
540 IF (check_restart(input_file, restart_file, "MOTION%PINT")) THEN
541 ! PINT
542 CALL section_vals_val_get(restart_file, "MOTION%PINT%ITERATION", i_val=myi)
543 CALL section_vals_val_set(input_file, "MOTION%PINT%ITERATION", i_val=myi)
544 CALL set_restart_info("PINT ITERATION NUMBER", restarted_infos)
545 END IF
546 !
547 CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag2)
548 IF (flag2 .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
549 CALL section_vals_val_get(restart_file, &
550 "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
551 CALL section_vals_val_set(input_file, &
552 "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
553 CALL section_vals_val_get(restart_file, &
554 "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
555 CALL section_vals_val_set(input_file, &
556 "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
557 !RG Adaptive hills
558 CALL section_vals_val_get(restart_file, &
559 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
560 CALL section_vals_val_set(input_file, &
561 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
562 CALL section_vals_val_get(restart_file, &
563 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
564 CALL section_vals_val_set(input_file, &
565 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
566 !RG Adaptive hills
567 CALL set_restart_info("METADYNAMIC COUNTERS", restarted_infos)
568 END IF
569 END IF
570
571 CALL section_vals_val_get(r_section, "RESTART_AVERAGES", l_val=flag)
572 IF (flag) THEN
573 IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
574 rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES")
575 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES", rep_sections)
576 CALL set_restart_info("MD AVERAGES", restarted_infos)
577 END IF
578 END IF
579
580 CALL section_vals_val_get(r_section, "RESTART_BAND", l_val=flag)
581 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%BAND")) THEN
582 rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%BAND%REPLICA")
583 CALL section_vals_set_subs_vals(input_file, "MOTION%BAND%REPLICA", rep_sections)
584 CALL set_restart_info("BAND CALCULATION", restarted_infos)
585 END IF
586
587 CALL section_vals_val_get(r_section, "RESTART_OPTIMIZE_INPUT_VARIABLES", l_val=flag)
588 IF (flag .AND. check_restart(input_file, restart_file, "OPTIMIZE_INPUT%VARIABLE")) THEN
589 rep_sections => section_vals_get_subs_vals(restart_file, "OPTIMIZE_INPUT%VARIABLE")
590 CALL section_vals_set_subs_vals(input_file, "OPTIMIZE_INPUT%VARIABLE", rep_sections)
591 CALL set_restart_info("OPTIMIZE_INPUT: VARIABLES", restarted_infos)
592 END IF
593
594 CALL section_vals_val_get(r_section, "RESTART_BAROSTAT", l_val=flag)
595 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")) THEN
596 section => section_vals_get_subs_vals(restart_file, &
597 "MOTION%MD%BAROSTAT%MASS")
598 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%MASS", &
599 section)
600 section => section_vals_get_subs_vals(restart_file, &
601 "MOTION%MD%BAROSTAT%VELOCITY")
602 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%VELOCITY", &
603 section)
604 CALL set_restart_info("BAROSTAT", restarted_infos)
605 END IF
606
607 flag = check_restart(input_file, restart_file, "MOTION%MD")
608 IF (flag) THEN
609 CALL section_vals_val_get(input_file, "MOTION%MD%ENSEMBLE", i_val=ensemble)
610 IF (ensemble == npt_i_ensemble .OR. ensemble == npt_f_ensemble .OR. ensemble == npt_ia_ensemble) THEN
611 CALL section_vals_val_get(r_section, "RESTART_BAROSTAT_THERMOSTAT", l_val=flag)
612 check = check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")
613 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%BAROSTAT%THERMOSTAT", &
614 check=check)
615 IF (flag .AND. check) CALL set_restart_info("THERMOSTAT OF BAROSTAT", restarted_infos)
616 END IF
617 END IF
618
619 check = check_restart(input_file, restart_file, "MOTION%MD%SHELL")
620 IF (check) THEN
621 CALL section_vals_val_get(r_section, "RESTART_SHELL_THERMOSTAT", l_val=flag)
622 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%SHELL%THERMOSTAT")
623 CALL set_restart_info("SHELL THERMOSTAT", restarted_infos)
624 END IF
625
626 CALL section_vals_val_get(r_section, "RESTART_THERMOSTAT", l_val=flag)
627 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%THERMOSTAT")
628 IF (flag) CALL set_restart_info("PARTICLE THERMOSTAT", restarted_infos)
629
630 CALL section_vals_val_get(r_section, "RESTART_CONSTRAINT", l_val=flag)
631 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%CONSTRAINT")) THEN
632 section => section_vals_get_subs_vals(restart_file, "MOTION%CONSTRAINT")
633 CALL section_vals_set_subs_vals(input_file, "MOTION%CONSTRAINT", section)
634 CALL set_restart_info("CONSTRAINTS/RESTRAINTS", restarted_infos)
635 END IF
636
637 CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag)
638 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
639 section => section_vals_get_subs_vals(restart_file, &
640 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
641 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS", &
642 section)
643 section => section_vals_get_subs_vals(restart_file, &
644 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
645 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE", &
646 section)
647 section => section_vals_get_subs_vals(restart_file, &
648 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
649 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT", &
650 section)
651 section => section_vals_get_subs_vals(restart_file, &
652 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
653 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT", &
654 section)
655 ! Extended Lagrangian
656 section => section_vals_get_subs_vals(restart_file, &
657 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
658 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0", &
659 section)
660 section => section_vals_get_subs_vals(restart_file, &
661 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
662 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP", &
663 section)
664 section => section_vals_get_subs_vals(restart_file, &
665 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
666 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS", &
667 section)
668 section => section_vals_get_subs_vals(restart_file, &
669 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
670 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS", &
671 section)
672 CALL set_restart_info("METADYNAMICS", restarted_infos)
673 END IF
674
675 CALL section_vals_val_get(r_section, "RESTART_TEMPERATURE_ANNEALING", l_val=flag)
676 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD")) THEN
677 CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE_ANNEALING", r_val=myt, explicit=explicit1)
678 IF ((.NOT. explicit1) .OR. (abs(1._dp - myt) <= 1.e-10_dp)) THEN
679 CALL cp_warn(__location__, &
680 "I'm about to override the input temperature "// &
681 "with the temperature found in external restart "// &
682 "but TEMPERATURE_ANNEALING isn't explicitly given or it is set to 1.")
683 END IF
684 CALL section_vals_val_get(restart_file, "MOTION%MD%TEMPERATURE", r_val=myt, explicit=explicit1)
685 IF (explicit1) THEN
686 CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE", r_val=myt)
687 ELSE
688 CALL cp_warn(__location__, &
689 "I'm not going to override the input temperature "// &
690 "since the temperature isn't explicitly given in the external restart.")
691 END IF
692 END IF
693
694 CALL section_vals_val_get(r_section, "RESTART_WALKERS", l_val=flag)
695 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS")) THEN
696 CALL section_vals_val_get(restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
697 i_vals=rwalkers_status)
698 ALLOCATE (iwalkers_status(SIZE(rwalkers_status)))
699 iwalkers_status = rwalkers_status
700 CALL section_vals_val_set(input_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
701 i_vals_ptr=iwalkers_status)
702 CALL set_restart_info("WALKERS INFO", restarted_infos)
703 END IF
704
705 CALL section_vals_val_get(r_section, "RESTART_DIMER", l_val=flag)
706 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER")) THEN
707 section => section_vals_get_subs_vals(restart_file, &
708 "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR")
709 CALL section_vals_set_subs_vals(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR", &
710 section)
711 CALL set_restart_info("DIMER TRANSITION STATE SEARCH", restarted_infos)
712 END IF
713
714 CALL section_vals_val_get(r_section, "CUSTOM_PATH", n_rep_val=n_rep_val)
715 DO i_rep_val = 1, n_rep_val
716 CALL section_vals_val_get(r_section, "CUSTOM_PATH", i_rep_val=i_rep_val, c_val=path)
717 IF (path /= " ") THEN
718 section => section_vals_get_subs_vals(restart_file, path)
719 CALL section_vals_set_subs_vals(input_file, path, section)
720 CALL set_restart_info("USER RESTART: "//trim(path), restarted_infos)
721 END IF
722 END DO
723
724 CALL section_vals_val_get(r_section, "RESTART_RTP", l_val=flag)
725 ! IF(flag.AND.check_restart(input_file, restart_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")) THEN
726 IF (flag) THEN
727 section => section_vals_get_subs_vals(restart_file, &
728 "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
729 CALL section_vals_val_get(section, "INITIAL_WFN", i_val=myi)
730 CALL section_vals_val_set(input_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION%INITIAL_WFN", &
731 i_val=myi)
732 CALL set_restart_info("REAL TIME PROPAGATION", restarted_infos)
733 END IF
734
735 ! PIMD
736 CALL section_vals_val_get(r_section, "RESTART_PINT_POS", l_val=flag)
737 IF (flag) THEN
738 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%COORD")
739 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%COORD", section)
740 CALL set_restart_info("PINT BEAD POSITIONS", restarted_infos)
741 END IF
742 CALL section_vals_val_get(r_section, "RESTART_PINT_VEL", l_val=flag)
743 IF (flag) THEN
744 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%VELOCITY")
745 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%VELOCITY", section)
746 CALL set_restart_info("PINT BEAD VELOCITIES", restarted_infos)
747 END IF
748 CALL section_vals_val_get(r_section, "RESTART_PINT_NOSE", l_val=flag)
749 IF (flag) THEN
750 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%COORD")
751 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%COORD", section)
752 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%VELOCITY")
753 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%VELOCITY", section)
754 CALL set_restart_info("PINT NOSE THERMOSTAT", restarted_infos)
755 END IF
756 CALL section_vals_val_get(r_section, "RESTART_PINT_GLE", l_val=flag)
757 IF (flag) THEN
758 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%GLE")
759 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%GLE", section)
760 CALL set_restart_info("PINT GLE THERMOSTAT", restarted_infos)
761 END IF
762
763 ! PIMC
764 !
765 CALL section_vals_val_get(r_section, "RESTART_HELIUM_POS", l_val=flag)
766 IF (flag) THEN
767 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
768 explicit=explicit1)
769 IF (.NOT. explicit1) THEN
770 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
771 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
772 END IF
773 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%COORD")
774 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%COORD", section)
775 CALL set_restart_info("HELIUM BEAD POSITIONS", restarted_infos)
776 END IF
777 !
778 CALL section_vals_val_get(r_section, "RESTART_HELIUM_PERMUTATION", l_val=flag)
779 IF (flag) THEN
780 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
781 explicit=explicit1)
782 IF (.NOT. explicit1) THEN
783 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
784 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
785 END IF
786 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%PERM")
787 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%PERM", section)
788 CALL set_restart_info("HELIUM PERMUTATION STATE", restarted_infos)
789 END IF
790 !
791 CALL section_vals_val_get(r_section, "RESTART_HELIUM_FORCE", l_val=flag)
792 IF (flag) THEN
793 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
794 explicit=explicit1)
795 IF (.NOT. explicit1) THEN
796 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
797 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
798 END IF
799 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%FORCE")
800 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%FORCE", section)
801 CALL set_restart_info("HELIUM FORCES ON SOLUTE", restarted_infos)
802 END IF
803 !
804 CALL section_vals_val_get(r_section, "RESTART_HELIUM_RNG", l_val=flag)
805 IF (flag) THEN
806 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
807 explicit=explicit1)
808 IF (.NOT. explicit1) THEN
809 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
810 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
811 END IF
812 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RNG_STATE")
813 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RNG_STATE", section)
814 CALL set_restart_info("HELIUM RNG STATE", restarted_infos)
815 END IF
816 !
817 !
818 CALL section_vals_val_get(r_section, "RESTART_HELIUM_DENSITIES", l_val=flag)
819 IF (flag) THEN
820 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
821 explicit=explicit1)
822 IF (.NOT. explicit1) THEN
823 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
824 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
825 END IF
826 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RHO")
827 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RHO", section)
828 CALL set_restart_info("HELIUM DENSITIES", restarted_infos)
829 END IF
830 !
831 CALL section_vals_val_set(r_section, "RESTART_FILE_NAME", c_val=" ")
832 CALL section_vals_release(restart_file)
833 CALL release_restart_info(restarted_infos, r_file_path, binary_restart_file, &
834 output_unit)
835 END block
836 END IF
837 CALL timestop(handle)
838 END SUBROUTINE handle_ext_restart
839
840! **************************************************************************************************
841!> \brief store information on the restarted quantities
842!> \param label ...
843!> \param restarted_infos ...
844!> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
845! **************************************************************************************************
846 SUBROUTINE set_restart_info(label, restarted_infos)
847
848 CHARACTER(LEN=*), INTENT(IN) :: label
849 CHARACTER(LEN=default_string_length), &
850 DIMENSION(:), POINTER :: restarted_infos
851
852 INTEGER :: isize
853
854 isize = 0
855 IF (ASSOCIATED(restarted_infos)) isize = SIZE(restarted_infos)
856 isize = isize + 1
857 CALL reallocate(restarted_infos, 1, isize)
858 restarted_infos(isize) = trim(label)
859
860 END SUBROUTINE set_restart_info
861
862! **************************************************************************************************
863!> \brief dumps on output the information on the information effectively restarted
864!> \param restarted_infos ...
865!> \param r_file_path ...
866!> \param binary_restart_file ...
867!> \param output_unit ...
868!> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
869! **************************************************************************************************
870 SUBROUTINE release_restart_info(restarted_infos, r_file_path, &
871 binary_restart_file, output_unit)
872 CHARACTER(LEN=default_string_length), &
873 DIMENSION(:), POINTER :: restarted_infos
874 CHARACTER(LEN=*), INTENT(IN) :: r_file_path, binary_restart_file
875 INTEGER, INTENT(IN) :: output_unit
876
877 INTEGER :: i, j
878
879 IF (output_unit > 0 .AND. ASSOCIATED(restarted_infos)) THEN
880 WRITE (output_unit, '(1X,79("*"))')
881 WRITE (output_unit, '(1X,"*",T30,A,T80,"*")') " RESTART INFORMATION "
882 WRITE (output_unit, '(1X,79("*"))')
883 WRITE (output_unit, '(1X,"*",T80,"*")')
884 i = 1
885 WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " RESTART FILE NAME: ", &
886 r_file_path(53*(i - 1) + 1:53*i)
887 DO i = 2, ceiling(real(len_trim(r_file_path), kind=dp)/53.0_dp)
888 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') r_file_path(53*(i - 1) + 1:53*i)
889 END DO
890 IF (len_trim(binary_restart_file) > 0) THEN
891 i = 1
892 WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " BINARY RESTART FILE: ", &
893 binary_restart_file(53*(i - 1) + 1:53*i)
894 DO i = 2, ceiling(real(len_trim(binary_restart_file), kind=dp)/53.0_dp)
895 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') binary_restart_file(53*(i - 1) + 1:53*i)
896 END DO
897 END IF
898 WRITE (output_unit, '(1X,"*",T80,"*")')
899 WRITE (output_unit, '(1X,"*", A,T80,"*")') " RESTARTED QUANTITIES: "
900 DO j = 1, SIZE(restarted_infos)
901 DO i = 1, ceiling(real(len_trim(restarted_infos(j)), kind=dp)/53.0_dp)
902 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') restarted_infos(j) (53*(i - 1) + 1:53*i)
903 END DO
904 END DO
905 WRITE (output_unit, '(1X,79("*"),/)')
906 END IF
907 IF (ASSOCIATED(restarted_infos)) THEN
908 DEALLOCATE (restarted_infos)
909 END IF
910 END SUBROUTINE release_restart_info
911
912! **************************************************************************************************
913!> \brief Possibly restart thermostats information
914!> \param flag ...
915!> \param input_file the input file to initialize
916!> \param restart_file ...
917!> \param path ...
918!> \param check ...
919!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
920! **************************************************************************************************
921 SUBROUTINE restart_thermostat(flag, input_file, restart_file, path, check)
922 LOGICAL, INTENT(IN) :: flag
923 TYPE(section_vals_type), POINTER :: input_file, restart_file
924 CHARACTER(LEN=*), INTENT(IN) :: path
925 LOGICAL, INTENT(IN), OPTIONAL :: check
926
927 INTEGER :: input_region, input_type, &
928 restart_region, restart_type
929 LOGICAL :: check_loc, skip_other_checks
930 TYPE(section_vals_type), POINTER :: section
931
932 check_loc = check_restart(input_file, restart_file, trim(path))
933 skip_other_checks = PRESENT(check)
934 IF (skip_other_checks) check_loc = check
935 IF (flag .AND. check_loc) THEN
936 ! Let's check if the thermostat type is different otherwise it does not make any
937 ! sense to do any kind of restart
938 CALL section_vals_val_get(input_file, trim(path)//"%TYPE", i_val=input_type)
939 CALL section_vals_val_get(restart_file, trim(path)//"%TYPE", i_val=restart_type)
940
941 IF (input_type == do_thermo_same_as_part) THEN
942 CALL section_vals_val_get(input_file, "MOTION%MD%THERMOSTAT%TYPE", i_val=input_type)
943 END IF
944
945 IF (skip_other_checks) THEN
946 input_region = do_region_global
947 restart_region = do_region_global
948 ELSE
949 ! Also the regions must be the same..
950 CALL section_vals_val_get(input_file, trim(path)//"%REGION", i_val=input_region)
951 CALL section_vals_val_get(restart_file, trim(path)//"%REGION", i_val=restart_region)
952 END IF
953
954 IF ((input_type == restart_type) .AND. (input_region == restart_region)) THEN
955 SELECT CASE (input_type)
956 CASE (do_thermo_nose)
957 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%COORD")
958 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%COORD", section)
959
960 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%VELOCITY")
961 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%VELOCITY", section)
962
963 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%MASS")
964 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%MASS", section)
965
966 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%FORCE")
967 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%FORCE", section)
968 CASE (do_thermo_csvr)
969 section => section_vals_get_subs_vals(restart_file, trim(path)//"%CSVR%THERMOSTAT_ENERGY")
970 CALL section_vals_set_subs_vals(input_file, trim(path)//"%CSVR%THERMOSTAT_ENERGY", section)
971 section => section_vals_get_subs_vals(restart_file, trim(path)//"%CSVR%RNG_INIT")
972 CALL section_vals_set_subs_vals(input_file, trim(path)//"%CSVR%RNG_INIT", section)
973 CASE (do_thermo_gle)
974 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%THERMOSTAT_ENERGY")
975 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%THERMOSTAT_ENERGY", section)
976 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%RNG_INIT")
977 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%RNG_INIT", section)
978 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%S")
979 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%S", section)
980 CASE (do_thermo_al)
981 section => section_vals_get_subs_vals(restart_file, trim(path)//"%AD_LANGEVIN%CHI")
982 CALL section_vals_set_subs_vals(input_file, trim(path)//"%AD_LANGEVIN%CHI", section)
983 section => section_vals_get_subs_vals(restart_file, trim(path)//"%AD_LANGEVIN%MASS")
984 CALL section_vals_set_subs_vals(input_file, trim(path)//"%AD_LANGEVIN%MASS", section)
985 END SELECT
986 ELSE
987 IF (input_type /= restart_type) THEN
988 CALL cp_warn(__location__, &
989 "Requested to restart thermostat: "//trim(path)//". The thermostat "// &
990 "specified in the input file and the information present in the restart "// &
991 "file do not match the same type of thermostat! Restarting is not possible! "// &
992 "Thermostat will not be restarted! ")
993 END IF
994 IF (input_region /= restart_region) THEN
995 CALL cp_warn(__location__, &
996 "Requested to restart thermostat: "//trim(path)//". The thermostat "// &
997 "specified in the input file and the information present in the restart "// &
998 "file do not match the same type of REGION! Restarting is not possible! "// &
999 "Thermostat will not be restarted! ")
1000 END IF
1001 END IF
1002 END IF
1003 END SUBROUTINE restart_thermostat
1004
1005! **************************************************************************************************
1006!> \brief Checks if there are the proper conditions to do a restart
1007!> \param input_file the input file to initialize
1008!> \param restart_file ...
1009!> \param tag_section ...
1010!> \return ...
1011!> \author teo
1012! **************************************************************************************************
1013 FUNCTION check_restart(input_file, restart_file, tag_section) RESULT(do_restart)
1014 TYPE(section_vals_type), POINTER :: input_file, restart_file
1015 CHARACTER(LEN=*), INTENT(IN) :: tag_section
1016 LOGICAL :: do_restart
1017
1018 CHARACTER(len=*), PARAMETER :: routinen = 'check_restart'
1019
1020 INTEGER :: handle
1021 LOGICAL :: explicit1, explicit2
1022 TYPE(section_vals_type), POINTER :: work_section
1023
1024 CALL timeset(routinen, handle)
1025 NULLIFY (work_section)
1026 work_section => section_vals_get_subs_vals(input_file, trim(tag_section))
1027 CALL section_vals_get(work_section, explicit=explicit1)
1028 work_section => section_vals_get_subs_vals(restart_file, trim(tag_section))
1029 CALL section_vals_get(work_section, explicit=explicit2)
1030
1031 do_restart = explicit1 .AND. explicit2
1032 CALL timestop(handle)
1033 END FUNCTION check_restart
1034
1035! **************************************************************************************************
1036!> \brief Removes section used to restart a calculation from an
1037!> input file in memory
1038!> \param input_file the input file to initialize
1039!> \author teo
1040! **************************************************************************************************
1041 SUBROUTINE remove_restart_info(input_file)
1042 TYPE(section_vals_type), POINTER :: input_file
1043
1044 CHARACTER(len=*), PARAMETER :: routinen = 'remove_restart_info'
1045
1046 INTEGER :: handle, iforce_eval, nforce_eval1
1047 LOGICAL :: explicit1
1048 TYPE(section_vals_type), POINTER :: md_section, motion_section, section1, &
1049 section_to_delete, sections1, &
1050 work_section
1051
1052 CALL timeset(routinen, handle)
1053
1054 NULLIFY (work_section)
1055 section_to_delete => section_vals_get_subs_vals(input_file, "EXT_RESTART")
1056 CALL section_vals_remove_values(section_to_delete)
1057 sections1 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
1058 CALL section_vals_get(sections1, n_repetition=nforce_eval1)
1059
1060 DO iforce_eval = 1, nforce_eval1
1061 section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", i_rep_section=iforce_eval)
1062 section_to_delete => section_vals_get_subs_vals(section1, "COORD")
1063 CALL section_vals_remove_values(section_to_delete)
1064 section_to_delete => section_vals_get_subs_vals(section1, "VELOCITY")
1065 CALL section_vals_remove_values(section_to_delete)
1066 END DO
1067
1068 motion_section => section_vals_get_subs_vals(input_file, "MOTION")
1069 md_section => section_vals_get_subs_vals(motion_section, "MD")
1070 CALL section_vals_get(md_section, explicit=explicit1)
1071 IF (explicit1) THEN
1072 CALL section_vals_val_unset(md_section, "STEP_START_VAL")
1073 CALL section_vals_val_unset(md_section, "TIME_START_VAL")
1074 CALL section_vals_val_unset(md_section, "ECONS_START_VAL")
1075 END IF
1076 work_section => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN")
1077 CALL section_vals_get(work_section, explicit=explicit1)
1078 IF (explicit1) THEN
1079 CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%STEP_START_VAL")
1080 CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%NHILLS_START_VAL")
1081 END IF
1082 section_to_delete => section_vals_get_subs_vals(motion_section, "BAND%REPLICA")
1083 CALL section_vals_remove_values(section_to_delete)
1084 section_to_delete => section_vals_get_subs_vals(md_section, "AVERAGES%RESTART_AVERAGES")
1085 CALL section_vals_remove_values(section_to_delete)
1086 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%COORD")
1087 CALL section_vals_remove_values(section_to_delete)
1088 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%VELOCITY")
1089 CALL section_vals_remove_values(section_to_delete)
1090 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%MASS")
1091 CALL section_vals_remove_values(section_to_delete)
1092 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%FORCE")
1093 CALL section_vals_remove_values(section_to_delete)
1094 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%MASS")
1095 CALL section_vals_remove_values(section_to_delete)
1096 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%VELOCITY")
1097 CALL section_vals_remove_values(section_to_delete)
1098 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%COORD")
1099 CALL section_vals_remove_values(section_to_delete)
1100 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%VELOCITY")
1101 CALL section_vals_remove_values(section_to_delete)
1102 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%MASS")
1103 CALL section_vals_remove_values(section_to_delete)
1104 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%FORCE")
1105 CALL section_vals_remove_values(section_to_delete)
1106 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%COORD")
1107 CALL section_vals_remove_values(section_to_delete)
1108 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%VELOCITY")
1109 CALL section_vals_remove_values(section_to_delete)
1110 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%MASS")
1111 CALL section_vals_remove_values(section_to_delete)
1112 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%FORCE")
1113 CALL section_vals_remove_values(section_to_delete)
1114 ! Constrained/Restrained section
1115 section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%FIX_ATOM_RESTART")
1116 CALL section_vals_remove_values(section_to_delete)
1117 section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%COLVAR_RESTART")
1118 CALL section_vals_remove_values(section_to_delete)
1119 ! Free energies restarts
1120 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
1121 CALL section_vals_remove_values(section_to_delete)
1122 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
1123 CALL section_vals_remove_values(section_to_delete)
1124 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
1125 CALL section_vals_remove_values(section_to_delete)
1126 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
1127 CALL section_vals_remove_values(section_to_delete)
1128 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
1129 CALL section_vals_remove_values(section_to_delete)
1130 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
1131 CALL section_vals_remove_values(section_to_delete)
1132 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
1133 CALL section_vals_remove_values(section_to_delete)
1134 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
1135 CALL section_vals_remove_values(section_to_delete)
1136 CALL timestop(handle)
1137 END SUBROUTINE remove_restart_info
1138
1139! **************************************************************************************************
1140!> \brief This subroutine controls the defaults for the restartable quantities..
1141!> \param r_section ...
1142!> \author teo - University of Zurich - 09.2007 [tlaino]
1143! **************************************************************************************************
1144 SUBROUTINE handle_defaults_restart(r_section)
1145 TYPE(section_vals_type), POINTER :: r_section
1146
1147 CHARACTER(len=*), PARAMETER :: routinen = 'handle_defaults_restart'
1148
1149 INTEGER :: handle, ik, nval
1150 LOGICAL :: restart_default
1151 TYPE(keyword_type), POINTER :: keyword
1152 TYPE(section_type), POINTER :: section
1153
1154 CALL timeset(routinen, handle)
1155 NULLIFY (keyword, section)
1156 CALL section_vals_get(r_section, section=section)
1157 CALL section_vals_val_get(r_section, "RESTART_DEFAULT", l_val=restart_default)
1158 DO ik = -1, section%n_keywords
1159 keyword => section%keywords(ik)%keyword
1160 IF (ASSOCIATED(keyword)) THEN
1161 IF (keyword%type_of_var == logical_t .AND. keyword%names(1) (1:8) == "RESTART_") THEN
1162 IF (trim(keyword%names(1)) == "RESTART_DEFAULT") cycle
1163 CALL section_vals_val_get(r_section, keyword%names(1), n_rep_val=nval)
1164 IF (nval == 0) THEN
1165 ! User didn't specify any value, use the value of the RESTART_DEFAULT keyword..
1166 CALL section_vals_val_set(r_section, keyword%names(1), l_val=restart_default)
1167 END IF
1168 END IF
1169 END IF
1170 END DO
1171 CALL timestop(handle)
1172
1173 END SUBROUTINE handle_defaults_restart
1174
1175END 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:1374
cp_units::cp_unit_set_create
subroutine, public cp_unit_set_create(unit_set, name)
initializes the given unit set
Definition cp_units.F:1300
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::do_thermo_nose
integer, parameter, public do_thermo_nose
Definition input_constants.F:120
input_constants::xc_funct_tpss
integer, parameter, public xc_funct_tpss
Definition input_constants.F:581
input_constants::xc_funct_xwpbe
integer, parameter, public xc_funct_xwpbe
Definition input_constants.F:581
input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition input_constants.F:581
input_constants::xc_funct_olyp
integer, parameter, public xc_funct_olyp
Definition input_constants.F:581
input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition input_constants.F:581
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:581
input_constants::npt_i_ensemble
integer, parameter, public npt_i_ensemble
Definition input_constants.F:105
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:625
input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition input_constants.F:581
input_constants::xc_funct_beefvdw
integer, parameter, public xc_funct_beefvdw
Definition input_constants.F:581
input_constants::xc_funct_pade
integer, parameter, public xc_funct_pade
Definition input_constants.F:581
input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition input_constants.F:581
input_constants::do_thermo_al
integer, parameter, public do_thermo_al
Definition input_constants.F:120
input_constants::do_thermo_csvr
integer, parameter, public do_thermo_csvr
Definition input_constants.F:120
input_constants::mimic_run
integer, parameter, public mimic_run
Definition input_constants.F:131
input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:632
input_constants::do_thermo_gle
integer, parameter, public do_thermo_gle
Definition input_constants.F:120
input_constants::npt_ia_ensemble
integer, parameter, public npt_ia_ensemble
Definition input_constants.F:105
input_constants::npt_f_ensemble
integer, parameter, public npt_f_ensemble
Definition input_constants.F:105
input_constants::do_region_global
integer, parameter, public do_region_global
Definition input_constants.F:428
input_constants::negf_run
integer, parameter, public negf_run
Definition input_constants.F:131
input_constants::do_qs
integer, parameter, public do_qs
Definition input_constants.F:52
input_constants::xc_funct_b3lyp
integer, parameter, public xc_funct_b3lyp
Definition input_constants.F:581
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:581
input_constants::xc_funct_hcth120
integer, parameter, public xc_funct_hcth120
Definition input_constants.F:581
input_constants::do_thermo_same_as_part
integer, parameter, public do_thermo_same_as_part
Definition input_constants.F:120
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:1042
input_cp2k_check::xc_functionals_expand
subroutine, public xc_functionals_expand(functionals, xc_section)
expand a shortcutted functional section
Definition input_cp2k_check.F:171
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:1369
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:612
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:1233
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:791
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:901
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:735
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:708
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:829
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:1723
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:1052
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:657
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:27
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:38
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:155
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:767