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input_cp2k_check.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief checks the input and perform some automatic "magic" on it
10!> \par History
11!> 01.2006 created [fawzi]
12!> \author fawzi
13! **************************************************************************************************
14MODULE input_cp2k_check
15 USE cell_types, ONLY: use_perd_none
16 USE cp_log_handling, ONLY: cp_to_string
17 USE cp_output_handling, ONLY: debug_print_level
18 USE cp_parser_types, ONLY: cp_parser_type,&
19 parser_create,&
20 parser_release
21 USE cp_units, ONLY: cp_unit_set_create,&
22 cp_unit_set_release,&
23 cp_unit_set_type
24 USE input_constants, ONLY: &
25 do_qs, do_region_global, do_thermo_al, do_thermo_csvr, do_thermo_gle, do_thermo_nose, &
26 do_thermo_same_as_part, mimic_run, negf_run, npt_f_ensemble, npt_i_ensemble, &
27 npt_ia_ensemble, rtp_method_bse, rtp_method_bse_linearized, vdw_nl_lmkll, xc_funct_b3lyp, &
28 xc_funct_beefvdw, xc_funct_blyp, xc_funct_bp, xc_funct_hcth120, xc_funct_no_shortcut, &
29 xc_funct_olyp, xc_funct_pade, xc_funct_pbe, xc_funct_pbe0, xc_funct_tpss, xc_funct_xwpbe, &
30 xc_none, xc_vdw_fun_nonloc
31 USE input_keyword_types, ONLY: keyword_type
32 USE input_parsing, ONLY: section_vals_parse
33 USE input_section_types, ONLY: &
34 section_type, section_vals_create, section_vals_get, section_vals_get_subs_vals, &
35 section_vals_get_subs_vals2, section_vals_get_subs_vals3, section_vals_release, &
36 section_vals_remove_values, section_vals_set_subs_vals, section_vals_type, &
37 section_vals_val_get, section_vals_val_set, section_vals_val_unset
38 USE input_val_types, ONLY: logical_t
39 USE kinds, ONLY: default_path_length,&
40 default_string_length,&
41 dp
42 USE memory_utilities, ONLY: reallocate
43 USE message_passing, ONLY: mp_para_env_type
44 USE xc_input_constants, ONLY: do_vwn5
45#include "./base/base_uses.f90"
46
47 IMPLICIT NONE
48 PRIVATE
49
50 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
51 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_check'
52
53 PUBLIC :: check_cp2k_input, xc_functionals_expand, remove_restart_info
54
55CONTAINS
56
57! **************************************************************************************************
58!> \brief performs further checks on an input that parsed successfully
59!> \param input_declaration ...
60!> \param input_file the parsed input
61!> \param para_env ...
62!> \param output_unit ...
63!> \author fawzi
64!> \note
65!> at the moment does nothing
66! **************************************************************************************************
67 SUBROUTINE check_cp2k_input(input_declaration, input_file, para_env, output_unit)
68 TYPE(section_type), POINTER :: input_declaration
69 TYPE(section_vals_type), POINTER :: input_file
70 TYPE(mp_para_env_type), POINTER :: para_env
71 INTEGER, INTENT(IN), OPTIONAL :: output_unit
72
73 CHARACTER(len=*), PARAMETER :: routinen = 'check_cp2k_input'
74
75 INTEGER :: force_eval_method, handle, iforce_eval, &
76 nforce_eval, run_type
77 LOGICAL :: apply_ext_potential, do_center, &
78 explicit, explicit_embed, explicit_mix
79 TYPE(section_vals_type), POINTER :: section, section1, section2, section3, &
80 section4, sections
81
82 CALL timeset(routinen, handle)
83 cpassert(ASSOCIATED(input_file))
84 cpassert(input_file%ref_count > 0)
85 ! ext_restart
86 IF (PRESENT(output_unit)) THEN
87 CALL handle_ext_restart(input_declaration, input_file, para_env, output_unit)
88 END IF
89
90 ! checks on force_eval section
91 sections => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
92 CALL section_vals_get(sections, n_repetition=nforce_eval)
93
94 ! multiple force_eval only if present RESPA, or MIXED or EMBED calculation is performed
95 section2 => section_vals_get_subs_vals(input_file, "MOTION%MD%RESPA")
96 CALL section_vals_get(section2, explicit=explicit)
97 DO iforce_eval = 1, nforce_eval
98 section3 => section_vals_get_subs_vals(sections, "MIXED", &
99 i_rep_section=iforce_eval)
100 CALL section_vals_get(section3, explicit=explicit_mix)
101 IF (explicit_mix) EXIT
102 END DO
103 DO iforce_eval = 1, nforce_eval
104 section4 => section_vals_get_subs_vals(sections, "EMBED", &
105 i_rep_section=iforce_eval)
106 CALL section_vals_get(section4, explicit=explicit_embed)
107 IF (explicit_embed) EXIT
108 END DO
109 ! also allow multiple force_eval for NEGF run
110 CALL section_vals_val_get(input_file, "GLOBAL%RUN_TYPE", i_val=run_type)
111
112 IF (((explicit .AND. (nforce_eval == 1)) .OR. (.NOT. explicit .AND. (nforce_eval > 1))) .AND. run_type /= negf_run) THEN
113 IF ((explicit_mix .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_mix .AND. (nforce_eval > 1))) THEN
114 IF ((explicit_embed .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_embed .AND. (nforce_eval > 1))) THEN
115 CALL cp_abort(__location__, &
116 "Error multiple force_env without RESPA or MIXED or EMBED, or RESPA with one single "// &
117 "or MIXED with only two force_env section.")
118 END IF
119 END IF
120 END IF
121 DO iforce_eval = 1, nforce_eval
122 section => section_vals_get_subs_vals3(sections, "DFT", i_rep_section=iforce_eval)
123 ! xc: expand and fix default for tddfpt
124 section1 => section_vals_get_subs_vals(section, "XC")
125 section2 => section_vals_get_subs_vals(section, "XC%XC_FUNCTIONAL")
126 CALL xc_functionals_expand(section2, section1)
127 section1 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL")
128 section2 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL%XC_FUNCTIONAL")
129 CALL xc_functionals_expand(section2, section1)
130 section1 => section_vals_get_subs_vals(sections, "PROPERTIES%RIXS%XAS_TDP%KERNEL")
131 section2 => section_vals_get_subs_vals(sections, "PROPERTIES%RIXS%XAS_TDP%KERNEL%XC_FUNCTIONAL")
132 CALL xc_functionals_expand(section2, section1)
133 section1 => section_vals_get_subs_vals(section, "ACTIVE_SPACE%XC")
134 section2 => section_vals_get_subs_vals(section, "ACTIVE_SPACE%XC%XC_FUNCTIONAL")
135 CALL xc_functionals_expand(section2, section1)
136 CALL check_properties_bse(sections, iforce_eval)
137 END DO
138
139 ! additional checks for a MiMiC run
140 IF (run_type == mimic_run) THEN
141 ! disable CENTER_COORDINATES
142 CALL section_vals_val_get(sections, "SUBSYS%TOPOLOGY%CENTER_COORDINATES%_SECTION_PARAMETERS_", &
143 l_val=do_center)
144 IF (do_center) THEN
145 CALL section_vals_val_set(sections, &
146 "SUBSYS%TOPOLOGY%CENTER_COORDINATES%_SECTION_PARAMETERS_", &
147 l_val=.false.)
148 cpwarn("Turning off CENTER_COORDINATES for a MiMiC run.")
149 END IF
150
151 ! do not allow the use of external potential
152 section => section_vals_get_subs_vals(sections, "DFT%EXTERNAL_POTENTIAL")
153 CALL section_vals_get(section, explicit=apply_ext_potential)
154 IF (apply_ext_potential) THEN
155 cpabort("The EXTERNAL_POTENTIAL section is not allowed for the MiMiC runtype.")
156 END IF
157
158 ! force eval methods supported with MiMiC
159 CALL section_vals_val_get(sections, "METHOD", i_val=force_eval_method)
160 IF (force_eval_method /= do_qs) THEN
161 cpabort("At the moment, only Quickstep method is supported with MiMiC.")
162 END IF
163 END IF
164
165 CALL timestop(handle)
166 END SUBROUTINE check_cp2k_input
167
168! **************************************************************************************************
169!> \brief Refuses, before the SCF, the input combinations PROPERTIES%BSE cannot run: no GW in
170!> PROPERTIES%BANDSTRUCTURE, its RI_RS, a periodic cell, k-points beyond Gamma, an RTBSE in the
171!> same run, NTO cubes (the GW releases the SCF grids they are collocated on)
172!> \param force_env_sections the FORCE_EVAL sections
173!> \param iforce_eval the repetition checked
174! **************************************************************************************************
175 SUBROUTINE check_properties_bse(force_env_sections, iforce_eval)
176 TYPE(section_vals_type), POINTER :: force_env_sections
177 INTEGER, INTENT(IN) :: iforce_eval
178
179 INTEGER :: n_special_kp, periodic, print_level_nto, &
180 rtp_method
181 INTEGER, DIMENSION(:), POINTER :: nkp_grid_dos
182 LOGICAL :: cube_files, do_bse, do_gw, do_ri_rs
183 TYPE(section_vals_type), POINTER :: bs_sec, bse_sec, dft_sec, gw_sec, &
184 properties_sec, subsys_sec
185
186 NULLIFY (bs_sec, bse_sec, dft_sec, gw_sec, nkp_grid_dos, properties_sec, subsys_sec)
187 properties_sec => section_vals_get_subs_vals3(force_env_sections, "PROPERTIES", i_rep_section=iforce_eval)
188 bse_sec => section_vals_get_subs_vals(properties_sec, "BSE")
189 CALL section_vals_get(bse_sec, explicit=do_bse)
190 IF (.NOT. do_bse) RETURN
191
192 bs_sec => section_vals_get_subs_vals(properties_sec, "BANDSTRUCTURE")
193 gw_sec => section_vals_get_subs_vals(bs_sec, "GW")
194 CALL section_vals_get(gw_sec, explicit=do_gw)
195 IF (.NOT. do_gw) cpabort("PROPERTIES%BSE needs PROPERTIES%BANDSTRUCTURE%GW")
196 ! the BSE kernel is built from the three-center RI integrals, which RI_RS replaces by a grid
197 CALL section_vals_val_get(gw_sec, "RI_RS%_SECTION_PARAMETERS_", l_val=do_ri_rs)
198 IF (do_ri_rs) THEN
199 CALL cp_abort(__location__, &
200 "PROPERTIES%BSE needs the three-center RI integrals of the GW: remove the "// &
201 "RI_RS subsection from PROPERTIES%BANDSTRUCTURE%GW")
202 END IF
203 subsys_sec => section_vals_get_subs_vals3(force_env_sections, "SUBSYS", i_rep_section=iforce_eval)
204 CALL section_vals_val_get(subsys_sec, "CELL%PERIODIC", i_val=periodic)
205 IF (periodic /= use_perd_none) THEN
206 CALL cp_abort(__location__, &
207 "The BSE treats non-periodic systems only: PROPERTIES%BSE needs "// &
208 "PERIODIC NONE in the CELL section")
209 END IF
210 ! the BSE reads the MOs and the GW energies at the Gamma point, the only k-point of a
211 ! non-periodic run unless a band path or a DOS k-grid adds more
212 CALL section_vals_val_get(bs_sec, "BANDSTRUCTURE_PATH%SPECIAL_POINT", n_rep_val=n_special_kp)
213 CALL section_vals_val_get(bs_sec, "DOS%KPOINTS", i_vals=nkp_grid_dos)
214 IF (n_special_kp > 0 .OR. any(nkp_grid_dos > 1)) THEN
215 CALL cp_abort(__location__, &
216 "PROPERTIES%BSE needs the Gamma point only: remove BANDSTRUCTURE_PATH and "// &
217 "DOS%KPOINTS from PROPERTIES%BANDSTRUCTURE")
218 END IF
219 ! both read the W(0) and the neighbour list the GW keeps, and PROPERTIES%BSE frees them
220 dft_sec => section_vals_get_subs_vals3(force_env_sections, "DFT", i_rep_section=iforce_eval)
221 CALL section_vals_val_get(dft_sec, "REAL_TIME_PROPAGATION%RTBSE%_SECTION_PARAMETERS_", i_val=rtp_method)
222 IF (rtp_method == rtp_method_bse .OR. rtp_method == rtp_method_bse_linearized) THEN
223 CALL cp_abort(__location__, &
224 "PROPERTIES%BSE and DFT%REAL_TIME_PROPAGATION%RTBSE may not share a run: "// &
225 "remove one of the two sections")
226 END IF
227 ! the GW releases the SCF grids at its init; the NTO cube writer collocates on them
228 ! (CUBE_FILES defaults to true; the print key's level is the switch, OFF encoded as
229 ! debug_print_level + 1, read as read_bse_section reads it)
230 CALL section_vals_val_get(bse_sec, "NTO_ANALYSIS%_SECTION_PARAMETERS_", i_val=print_level_nto)
231 CALL section_vals_val_get(bse_sec, "NTO_ANALYSIS%CUBE_FILES", l_val=cube_files)
232 IF (print_level_nto /= debug_print_level + 1 .AND. cube_files) THEN
233 CALL cp_abort(__location__, &
234 "PROPERTIES%BSE runs after the GW released the SCF grids: set "// &
235 "NTO_ANALYSIS%CUBE_FILES to F, or write the cubes from the BSE of "// &
236 "XC%WF_CORRELATION%RI_RPA%GW")
237 END IF
238
239 END SUBROUTINE check_properties_bse
240
241! **************************************************************************************************
242!> \brief expand a shortcutted functional section
243!> \param functionals the functional section to expand
244!> \param xc_section ...
245!> \author fawzi
246! **************************************************************************************************
247 SUBROUTINE xc_functionals_expand(functionals, xc_section)
248 TYPE(section_vals_type), POINTER :: functionals, xc_section
249
250 CHARACTER(LEN=512) :: wrn_msg
251 INTEGER :: ifun, nfun, shortcut
252 TYPE(section_vals_type), POINTER :: xc_fun
253
254 CALL section_vals_val_get(functionals, "_SECTION_PARAMETERS_", &
255 i_val=shortcut)
256
257 ifun = 0
258 nfun = 0
259 DO
260 ifun = ifun + 1
261 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
262 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
263 nfun = nfun + 1
264 END DO
265!
266 IF (shortcut /= xc_funct_no_shortcut .AND. shortcut /= xc_none .AND. nfun > 0) THEN
267 WRITE (wrn_msg, '(A)') "User requested a shortcut while defining an explicit XC functional. "// &
268 "This is not recommended as it could lead to spurious behaviour. Please check input parameters."
269 cpwarn(wrn_msg)
270 END IF
271
272 SELECT CASE (shortcut)
273 CASE (xc_funct_no_shortcut, xc_none)
274 ! nothing to expand
275 CASE (xc_funct_pbe0)
276 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
277 l_val=.true.)
278 CALL section_vals_val_set(functionals, "PBE%SCALE_X", &
279 r_val=0.75_dp)
280 CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
281 r_val=1.0_dp)
282 ! Hartree Fock Exact Exchange
283 CALL section_vals_val_set(xc_section, "HF%FRACTION", &
284 r_val=0.25_dp)
285 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
286 i_val=xc_funct_no_shortcut)
287 CASE (xc_funct_beefvdw)
288 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", & !40% PBEc
289 l_val=.true.)
290 CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
291 r_val=0.3998335231_dp)
292 CALL section_vals_val_set(functionals, "PBE%SCALE_X", & !no PBEx
293 r_val=0.0000000000_dp)
294
295 !PW92 correlation functional from libxc is required.
296 !The cp2k-native PW92 gives disagreeing results (in the 0.01E_H
297 !decimal) and yields inconsistent forces in a DEBUG run.
298 !(rk, 6.3.2014)
299 CALL section_vals_val_set(functionals, "LDA_C_PW%_SECTION_PARAMETERS_", & !60%LDA
300 l_val=.true.)
301 CALL section_vals_val_set(functionals, "LDA_C_PW%SCALE", &
302 r_val=0.6001664769_dp)
303
304 CALL section_vals_val_set(functionals, "BEEF%_SECTION_PARAMETERS_", & !BEEF exchange
305 l_val=.true.)
306
307 !NONLOCAL, LMKLL.
308 CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%DISPERSION_FUNCTIONAL", &
309 i_val=xc_vdw_fun_nonloc)
310 CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%NON_LOCAL%TYPE", &
311 i_val=vdw_nl_lmkll)
312 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
313 i_val=xc_funct_no_shortcut)
314 CASE (xc_funct_b3lyp)
315 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
316 l_val=.true.)
317 CALL section_vals_val_set(functionals, "BECKE88%SCALE_X", &
318 r_val=0.72_dp)
319 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
320 l_val=.true.)
321 CALL section_vals_val_set(functionals, "LYP%SCALE_C", &
322 r_val=0.81_dp)
323 CALL section_vals_val_set(functionals, "VWN%_SECTION_PARAMETERS_", &
324 l_val=.true.)
325 CALL section_vals_val_set(functionals, "VWN%FUNCTIONAL_TYPE", &
326 i_val=do_vwn5)
327 CALL section_vals_val_set(functionals, "VWN%SCALE_C", &
328 r_val=0.19_dp)
329 CALL section_vals_val_set(functionals, "XALPHA%_SECTION_PARAMETERS_", &
330 l_val=.true.)
331 CALL section_vals_val_set(functionals, "XALPHA%SCALE_X", &
332 r_val=0.08_dp)
333 ! Hartree Fock Exact Exchange
334 CALL section_vals_val_set(xc_section, "HF%FRACTION", &
335 r_val=0.20_dp)
336 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
337 i_val=xc_funct_no_shortcut)
338 CASE (xc_funct_blyp)
339 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
340 l_val=.true.)
341 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
342 l_val=.true.)
343 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
344 i_val=xc_funct_no_shortcut)
345 CASE (xc_funct_bp)
346 CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
347 l_val=.true.)
348 CALL section_vals_val_set(functionals, "P86C%_SECTION_PARAMETERS_", &
349 l_val=.true.)
350 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
351 i_val=xc_funct_no_shortcut)
352 CASE (xc_funct_pade)
353 CALL section_vals_val_set(functionals, "PADE%_SECTION_PARAMETERS_", &
354 l_val=.true.)
355 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
356 i_val=xc_funct_no_shortcut)
357 CASE (xc_funct_pbe)
358 CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
359 l_val=.true.)
360 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
361 i_val=xc_funct_no_shortcut)
362 CASE (xc_funct_xwpbe)
363 CALL section_vals_val_set(functionals, "XWPBE%_SECTION_PARAMETERS_", &
364 l_val=.true.)
365 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
366 i_val=xc_funct_no_shortcut)
367 CASE (xc_funct_tpss)
368 CALL section_vals_val_set(functionals, "TPSS%_SECTION_PARAMETERS_", &
369 l_val=.true.)
370 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
371 i_val=xc_funct_no_shortcut)
372 CASE (xc_funct_olyp)
373 CALL section_vals_val_set(functionals, "OPTX%_SECTION_PARAMETERS_", &
374 l_val=.true.)
375 CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
376 l_val=.true.)
377 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
378 i_val=xc_funct_no_shortcut)
379 CASE (xc_funct_hcth120)
380 CALL section_vals_val_set(functionals, "HCTH%_SECTION_PARAMETERS_", &
381 l_val=.true.)
382 CALL section_vals_val_set(functionals, "HCTH%PARAMETER_SET", &
383 i_val=120)
384 CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
385 i_val=xc_funct_no_shortcut)
386 CASE default
387 cpabort("unknown shortcut "//trim(adjustl(cp_to_string(shortcut))))
388 END SELECT
389 END SUBROUTINE xc_functionals_expand
390
391! **************************************************************************************************
392!> \brief Replaces the requested sections in the input with those found
393!> in the external restart (EXT_RESTART%RESTART_FILE_NAME).
394!> \param input_declaration ...
395!> \param input_file the input file to initialize
396!> \param para_env ...
397!> \param output_unit ...
398!> \author fawzi
399! **************************************************************************************************
400 SUBROUTINE handle_ext_restart(input_declaration, input_file, para_env, output_unit)
401 TYPE(section_type), POINTER :: input_declaration
402 TYPE(section_vals_type), POINTER :: input_file
403 TYPE(mp_para_env_type), POINTER :: para_env
404 INTEGER, INTENT(IN) :: output_unit
405
406 CHARACTER(len=*), PARAMETER :: routinen = 'handle_ext_restart'
407
408 CHARACTER(default_path_length) :: r_file_path
409 INTEGER :: handle
410 TYPE(section_vals_type), POINTER :: r_section
411
412 CALL timeset(routinen, handle)
413 ! Handle restart file
414 r_section => section_vals_get_subs_vals(input_file, "EXT_RESTART")
415 CALL section_vals_val_get(r_section, "RESTART_FILE_NAME", c_val=r_file_path)
416
417 IF (r_file_path /= " ") THEN
418 block
419 CHARACTER(default_path_length) :: binary_restart_file
420 CHARACTER(default_string_length) :: path
421 CHARACTER(LEN=default_string_length), &
422 DIMENSION(:), POINTER :: restarted_infos
423 INTEGER :: ensemble, i_rep_val, &
424 iforce_eval, myi, n_rep_val, &
425 nforce_eval1, nforce_eval2
426 INTEGER, DIMENSION(:), POINTER :: ivec, iwalkers_status, iwork, &
427 rwalkers_status
428 LOGICAL :: bsse_check, check, explicit1, explicit2, &
429 flag, flag2, qmmm_check, subsys_check
430 REAL(kind=dp) :: myt
431 REAL(kind=dp), DIMENSION(:), POINTER :: vec, work
432 TYPE(section_vals_type), POINTER :: rep_sections, restart_file, &
433 section, section1, section2, &
434 sections1, sections2
435
436 NULLIFY (restarted_infos, iwalkers_status, rwalkers_status, vec, ivec, work, iwork)
437 CALL section_vals_val_get(r_section, "BINARY_RESTART_FILE_NAME", c_val=binary_restart_file)
438
439 block
440 TYPE(cp_parser_type) :: cpparser
441 TYPE(cp_unit_set_type) :: default_units
442 ! parse the input
443 NULLIFY (restart_file)
444 CALL section_vals_create(restart_file, input_declaration)
445 CALL parser_create(cpparser, file_name=r_file_path, para_env=para_env)
446 CALL cp_unit_set_create(default_units, "OUTPUT")
447 CALL section_vals_parse(restart_file, cpparser, root_section=.false., &
448 default_units=default_units)
449 CALL cp_unit_set_release(default_units)
450 CALL parser_release(cpparser)
451 END block
452
453 ! Restart and input files same number of force_env sections
454 sections1 => section_vals_get_subs_vals(restart_file, "FORCE_EVAL")
455 CALL section_vals_get(sections1, n_repetition=nforce_eval1)
456 sections2 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
457 CALL section_vals_get(sections2, n_repetition=nforce_eval2)
458 IF (nforce_eval1 /= nforce_eval2) THEN
459 cpabort("Restart and input file MUST have the number of force_env sections")
460 END IF
461 ! Handle default restarts
462 CALL handle_defaults_restart(r_section)
463
464 ! Real restart of force_evals
465 DO iforce_eval = 1, nforce_eval1
466 section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", &
467 i_rep_section=iforce_eval)
468 section2 => section_vals_get_subs_vals3(sections2, "SUBSYS", &
469 i_rep_section=iforce_eval)
470 ! Some care needs to be handled when treating multiple force_eval
471 ! Both subsys need to be consistently associated or not
472 ! Mixed stuff will be rejected for safety reason..
473 subsys_check = (ASSOCIATED(section1) .EQV. ASSOCIATED(section2))
474 IF (subsys_check) THEN
475 IF (ASSOCIATED(section1)) THEN
476 CALL section_vals_val_get(r_section, "RESTART_CELL", l_val=flag)
477 IF (flag) THEN
478 section => section_vals_get_subs_vals(section1, "CELL")
479 CALL section_vals_set_subs_vals(section2, "CELL", section)
480 CALL set_restart_info("CELL", restarted_infos)
481 END IF
482
483 CALL section_vals_val_get(r_section, "RESTART_POS", l_val=flag)
484 IF (flag) THEN
485 section => section_vals_get_subs_vals(section1, "COORD")
486 CALL section_vals_set_subs_vals(section2, "COORD", section)
487 CALL set_restart_info("COORDINATES", restarted_infos)
488 ! Copy over also the information on the multiple_unit_cell
489 CALL section_vals_val_get(section1, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals=ivec)
490 ALLOCATE (iwork(3))
491 iwork = ivec
492 CALL section_vals_val_set(section2, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals_ptr=iwork)
493 END IF
494
495 CALL section_vals_val_get(r_section, "RESTART_RANDOMG", l_val=flag)
496 IF (flag) THEN
497 section => section_vals_get_subs_vals(section1, "RNG_INIT")
498 CALL section_vals_set_subs_vals(section2, "RNG_INIT", section)
499 CALL set_restart_info("RANDOM NUMBER GENERATOR", restarted_infos)
500 END IF
501
502 CALL section_vals_val_get(r_section, "RESTART_VEL", l_val=flag)
503 IF (flag) THEN
504 section => section_vals_get_subs_vals(section1, "VELOCITY")
505 CALL section_vals_set_subs_vals(section2, "VELOCITY", section)
506 CALL set_restart_info("VELOCITIES", restarted_infos)
507 END IF
508
509 ! Core-Shell information "restarted" only when strictly necessary
510 CALL section_vals_val_get(r_section, "RESTART_SHELL_POS", l_val=flag)
511 IF (flag) THEN
512 section => section_vals_get_subs_vals(section1, "SHELL_COORD")
513 CALL section_vals_set_subs_vals(section2, "SHELL_COORD", section)
514 IF (check_restart(section1, section2, "SHELL_COORD")) THEN
515 CALL set_restart_info("SHELL COORDINATES", restarted_infos)
516 END IF
517 END IF
518 CALL section_vals_val_get(r_section, "RESTART_CORE_POS", l_val=flag)
519 IF (flag) THEN
520 section => section_vals_get_subs_vals(section1, "CORE_COORD")
521 CALL section_vals_set_subs_vals(section2, "CORE_COORD", section)
522 IF (check_restart(section1, section2, "CORE_COORD")) THEN
523 CALL set_restart_info("CORE COORDINATES", restarted_infos)
524 END IF
525 END IF
526 CALL section_vals_val_get(r_section, "RESTART_SHELL_VELOCITY", l_val=flag)
527 IF (flag) THEN
528 section => section_vals_get_subs_vals(section1, "SHELL_VELOCITY")
529 CALL section_vals_set_subs_vals(section2, "SHELL_VELOCITY", section)
530 IF (check_restart(section1, section2, "SHELL_VELOCITY")) THEN
531 CALL set_restart_info("SHELL VELOCITIES", restarted_infos)
532 END IF
533 END IF
534 CALL section_vals_val_get(r_section, "RESTART_CORE_VELOCITY", l_val=flag)
535 IF (flag) THEN
536 section => section_vals_get_subs_vals(section1, "CORE_VELOCITY")
537 CALL section_vals_set_subs_vals(section2, "CORE_VELOCITY", section)
538 IF (check_restart(section1, section2, "CORE_VELOCITY")) THEN
539 CALL set_restart_info("CORE VELOCITIES", restarted_infos)
540 END IF
541 END IF
542 END IF
543 ELSE
544 CALL cp_abort(__location__, &
545 "Error while reading the restart file. Two force_eval have incompatible"// &
546 " subsys.One of them has an allocated subsys while the other has not! Check your"// &
547 " input file or whether the restart file is compatible with the input!")
548 END IF
549 ! QMMM restarts
550 CALL section_vals_val_get(r_section, "RESTART_QMMM", l_val=flag)
551 section1 => section_vals_get_subs_vals3(sections1, "QMMM", i_rep_section=iforce_eval)
552 section2 => section_vals_get_subs_vals3(sections2, "QMMM", i_rep_section=iforce_eval)
553 CALL section_vals_get(section1, explicit=explicit1)
554 CALL section_vals_get(section2, explicit=explicit2)
555 qmmm_check = (explicit1 .AND. explicit2)
556 IF (flag .AND. qmmm_check) THEN
557 CALL set_restart_info("QMMM TRANSLATION VECTOR", restarted_infos)
558 CALL section_vals_val_get(section1, "INITIAL_TRANSLATION_VECTOR", r_vals=vec)
559 ALLOCATE (work(3))
560 work = vec
561 CALL section_vals_val_set(section2, "INITIAL_TRANSLATION_VECTOR", r_vals_ptr=work)
562 END IF
563 ! BSSE restarts
564 CALL section_vals_val_get(r_section, "RESTART_BSSE", l_val=flag)
565 section1 => section_vals_get_subs_vals3(sections1, "BSSE", i_rep_section=iforce_eval)
566 section2 => section_vals_get_subs_vals3(sections2, "BSSE", i_rep_section=iforce_eval)
567 CALL section_vals_get(section1, explicit=explicit1)
568 CALL section_vals_get(section2, explicit=explicit2)
569 bsse_check = (explicit1 .AND. explicit2)
570 IF (flag .AND. bsse_check) THEN
571 section => section_vals_get_subs_vals(section1, "FRAGMENT_ENERGIES")
572 CALL section_vals_set_subs_vals(section2, "FRAGMENT_ENERGIES", section)
573 CALL set_restart_info("BSSE FRAGMENT ENERGIES", restarted_infos)
574 END IF
575 END DO
576
577 CALL section_vals_val_get(r_section, "RESTART_COUNTERS", l_val=flag)
578 IF (flag) THEN
579 IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
580 CALL section_vals_val_get(restart_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
581 CALL section_vals_val_set(input_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
582 CALL section_vals_val_get(restart_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
583 CALL section_vals_val_set(input_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
584 CALL section_vals_val_get(restart_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
585 CALL section_vals_val_set(input_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
586 CALL set_restart_info("MD COUNTERS", restarted_infos)
587 END IF
588 !
589 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
590 ! GEO_OPT
591 CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
592 CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
593 CALL set_restart_info("GEO_OPT COUNTERS", restarted_infos)
594 ! ROT_OPT
595 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT")) THEN
596 CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
597 i_val=myi)
598 CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
599 i_val=myi)
600 CALL set_restart_info("ROT_OPT COUNTERS", restarted_infos)
601 END IF
602 END IF
603 !
604 IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
605 ! CELL_OPT
606 CALL section_vals_val_get(restart_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
607 CALL section_vals_val_set(input_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
608 CALL set_restart_info("CELL_OPT COUNTERS", restarted_infos)
609 END IF
610 !
611 IF (check_restart(input_file, restart_file, "OPTIMIZE_INPUT")) THEN
612 CALL section_vals_val_get(restart_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
613 CALL section_vals_val_set(input_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
614 CALL set_restart_info("OPTIMIZE_INPUT ITERATION NUMBER", restarted_infos)
615 END IF
616 !
617 IF (check_restart(input_file, restart_file, "MOTION%PINT")) THEN
618 ! PINT
619 CALL section_vals_val_get(restart_file, "MOTION%PINT%ITERATION", i_val=myi)
620 CALL section_vals_val_set(input_file, "MOTION%PINT%ITERATION", i_val=myi)
621 CALL set_restart_info("PINT ITERATION NUMBER", restarted_infos)
622 END IF
623 !
624 CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag2)
625 IF (flag2 .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
626 CALL section_vals_val_get(restart_file, &
627 "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
628 CALL section_vals_val_set(input_file, &
629 "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
630 CALL section_vals_val_get(restart_file, &
631 "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
632 CALL section_vals_val_set(input_file, &
633 "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
634 !RG Adaptive hills
635 CALL section_vals_val_get(restart_file, &
636 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
637 CALL section_vals_val_set(input_file, &
638 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
639 CALL section_vals_val_get(restart_file, &
640 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
641 CALL section_vals_val_set(input_file, &
642 "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
643 !RG Adaptive hills
644 CALL set_restart_info("METADYNAMIC COUNTERS", restarted_infos)
645 END IF
646 END IF
647
648 CALL section_vals_val_get(r_section, "RESTART_AVERAGES", l_val=flag)
649 IF (flag) THEN
650 IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
651 rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES")
652 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES", rep_sections)
653 CALL set_restart_info("MD AVERAGES", restarted_infos)
654 END IF
655 END IF
656
657 CALL section_vals_val_get(r_section, "RESTART_BAND", l_val=flag)
658 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%BAND")) THEN
659 rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%BAND%REPLICA")
660 CALL section_vals_set_subs_vals(input_file, "MOTION%BAND%REPLICA", rep_sections)
661 CALL set_restart_info("BAND CALCULATION", restarted_infos)
662 END IF
663
664 CALL section_vals_val_get(r_section, "RESTART_OPTIMIZE_INPUT_VARIABLES", l_val=flag)
665 IF (flag .AND. check_restart(input_file, restart_file, "OPTIMIZE_INPUT%VARIABLE")) THEN
666 rep_sections => section_vals_get_subs_vals(restart_file, "OPTIMIZE_INPUT%VARIABLE")
667 CALL section_vals_set_subs_vals(input_file, "OPTIMIZE_INPUT%VARIABLE", rep_sections)
668 CALL set_restart_info("OPTIMIZE_INPUT: VARIABLES", restarted_infos)
669 END IF
670
671 CALL section_vals_val_get(r_section, "RESTART_BAROSTAT", l_val=flag)
672 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")) THEN
673 section => section_vals_get_subs_vals(restart_file, &
674 "MOTION%MD%BAROSTAT%MASS")
675 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%MASS", &
676 section)
677 section => section_vals_get_subs_vals(restart_file, &
678 "MOTION%MD%BAROSTAT%VELOCITY")
679 CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%VELOCITY", &
680 section)
681 CALL set_restart_info("BAROSTAT", restarted_infos)
682 END IF
683
684 flag = check_restart(input_file, restart_file, "MOTION%MD")
685 IF (flag) THEN
686 CALL section_vals_val_get(input_file, "MOTION%MD%ENSEMBLE", i_val=ensemble)
687 IF (ensemble == npt_i_ensemble .OR. ensemble == npt_f_ensemble .OR. ensemble == npt_ia_ensemble) THEN
688 CALL section_vals_val_get(r_section, "RESTART_BAROSTAT_THERMOSTAT", l_val=flag)
689 check = check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")
690 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%BAROSTAT%THERMOSTAT", &
691 check=check)
692 IF (flag .AND. check) CALL set_restart_info("THERMOSTAT OF BAROSTAT", restarted_infos)
693 END IF
694 END IF
695
696 check = check_restart(input_file, restart_file, "MOTION%MD%SHELL")
697 IF (check) THEN
698 CALL section_vals_val_get(r_section, "RESTART_SHELL_THERMOSTAT", l_val=flag)
699 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%SHELL%THERMOSTAT")
700 CALL set_restart_info("SHELL THERMOSTAT", restarted_infos)
701 END IF
702
703 CALL section_vals_val_get(r_section, "RESTART_THERMOSTAT", l_val=flag)
704 CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%THERMOSTAT")
705 IF (flag) CALL set_restart_info("PARTICLE THERMOSTAT", restarted_infos)
706
707 CALL section_vals_val_get(r_section, "RESTART_CONSTRAINT", l_val=flag)
708 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%CONSTRAINT")) THEN
709 section => section_vals_get_subs_vals(restart_file, "MOTION%CONSTRAINT")
710 CALL section_vals_set_subs_vals(input_file, "MOTION%CONSTRAINT", section)
711 CALL set_restart_info("CONSTRAINTS/RESTRAINTS", restarted_infos)
712 END IF
713
714 CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag)
715 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
716 section => section_vals_get_subs_vals(restart_file, &
717 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
718 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS", &
719 section)
720 section => section_vals_get_subs_vals(restart_file, &
721 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
722 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE", &
723 section)
724 section => section_vals_get_subs_vals(restart_file, &
725 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
726 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT", &
727 section)
728 section => section_vals_get_subs_vals(restart_file, &
729 "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
730 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT", &
731 section)
732 ! Extended Lagrangian
733 section => section_vals_get_subs_vals(restart_file, &
734 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
735 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0", &
736 section)
737 section => section_vals_get_subs_vals(restart_file, &
738 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
739 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP", &
740 section)
741 section => section_vals_get_subs_vals(restart_file, &
742 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
743 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS", &
744 section)
745 section => section_vals_get_subs_vals(restart_file, &
746 "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
747 CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS", &
748 section)
749 CALL set_restart_info("METADYNAMICS", restarted_infos)
750 END IF
751
752 CALL section_vals_val_get(r_section, "RESTART_TEMPERATURE_ANNEALING", l_val=flag)
753 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD")) THEN
754 CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE_ANNEALING", r_val=myt, explicit=explicit1)
755 IF ((.NOT. explicit1) .OR. (abs(1._dp - myt) <= 1.e-10_dp)) THEN
756 CALL cp_warn(__location__, &
757 "I'm about to override the input temperature "// &
758 "with the temperature found in external restart "// &
759 "but TEMPERATURE_ANNEALING isn't explicitly given or it is set to 1.")
760 END IF
761 CALL section_vals_val_get(restart_file, "MOTION%MD%TEMPERATURE", r_val=myt, explicit=explicit1)
762 IF (explicit1) THEN
763 CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE", r_val=myt)
764 ELSE
765 CALL cp_warn(__location__, &
766 "I'm not going to override the input temperature "// &
767 "since the temperature isn't explicitly given in the external restart.")
768 END IF
769 END IF
770
771 CALL section_vals_val_get(r_section, "RESTART_WALKERS", l_val=flag)
772 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS")) THEN
773 CALL section_vals_val_get(restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
774 i_vals=rwalkers_status)
775 ALLOCATE (iwalkers_status(SIZE(rwalkers_status)))
776 iwalkers_status = rwalkers_status
777 CALL section_vals_val_set(input_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
778 i_vals_ptr=iwalkers_status)
779 CALL set_restart_info("WALKERS INFO", restarted_infos)
780 END IF
781
782 CALL section_vals_val_get(r_section, "RESTART_DIMER", l_val=flag)
783 IF (flag .AND. check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER")) THEN
784 section => section_vals_get_subs_vals(restart_file, &
785 "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR")
786 CALL section_vals_set_subs_vals(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR", &
787 section)
788 CALL set_restart_info("DIMER TRANSITION STATE SEARCH", restarted_infos)
789 END IF
790
791 CALL section_vals_val_get(r_section, "CUSTOM_PATH", n_rep_val=n_rep_val)
792 DO i_rep_val = 1, n_rep_val
793 CALL section_vals_val_get(r_section, "CUSTOM_PATH", i_rep_val=i_rep_val, c_val=path)
794 IF (path /= " ") THEN
795 section => section_vals_get_subs_vals(restart_file, path)
796 CALL section_vals_set_subs_vals(input_file, path, section)
797 CALL set_restart_info("USER RESTART: "//trim(path), restarted_infos)
798 END IF
799 END DO
800
801 CALL section_vals_val_get(r_section, "RESTART_RTP", l_val=flag)
802 ! IF(flag.AND.check_restart(input_file, restart_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")) THEN
803 IF (flag) THEN
804 section => section_vals_get_subs_vals(restart_file, &
805 "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
806 CALL section_vals_val_get(section, "INITIAL_WFN", i_val=myi)
807 CALL section_vals_val_set(input_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION%INITIAL_WFN", &
808 i_val=myi)
809 CALL set_restart_info("REAL TIME PROPAGATION", restarted_infos)
810 END IF
811
812 ! PIMD
813 CALL section_vals_val_get(r_section, "RESTART_PINT_POS", l_val=flag)
814 IF (flag) THEN
815 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%COORD")
816 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%COORD", section)
817 CALL set_restart_info("PINT BEAD POSITIONS", restarted_infos)
818 END IF
819 CALL section_vals_val_get(r_section, "RESTART_PINT_VEL", l_val=flag)
820 IF (flag) THEN
821 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%VELOCITY")
822 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%VELOCITY", section)
823 CALL set_restart_info("PINT BEAD VELOCITIES", restarted_infos)
824 END IF
825 CALL section_vals_val_get(r_section, "RESTART_PINT_NOSE", l_val=flag)
826 IF (flag) THEN
827 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%COORD")
828 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%COORD", section)
829 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%VELOCITY")
830 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%VELOCITY", section)
831 CALL set_restart_info("PINT NOSE THERMOSTAT", restarted_infos)
832 END IF
833 CALL section_vals_val_get(r_section, "RESTART_PINT_GLE", l_val=flag)
834 IF (flag) THEN
835 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%GLE")
836 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%GLE", section)
837 CALL set_restart_info("PINT GLE THERMOSTAT", restarted_infos)
838 END IF
839
840 ! PIMC
841 !
842 CALL section_vals_val_get(r_section, "RESTART_HELIUM_POS", l_val=flag)
843 IF (flag) THEN
844 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
845 explicit=explicit1)
846 IF (.NOT. explicit1) THEN
847 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
848 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
849 END IF
850 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%COORD")
851 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%COORD", section)
852 CALL set_restart_info("HELIUM BEAD POSITIONS", restarted_infos)
853 END IF
854 !
855 CALL section_vals_val_get(r_section, "RESTART_HELIUM_PERMUTATION", l_val=flag)
856 IF (flag) THEN
857 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
858 explicit=explicit1)
859 IF (.NOT. explicit1) THEN
860 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
861 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
862 END IF
863 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%PERM")
864 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%PERM", section)
865 CALL set_restart_info("HELIUM PERMUTATION STATE", restarted_infos)
866 END IF
867 !
868 CALL section_vals_val_get(r_section, "RESTART_HELIUM_FORCE", l_val=flag)
869 IF (flag) THEN
870 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
871 explicit=explicit1)
872 IF (.NOT. explicit1) THEN
873 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
874 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
875 END IF
876 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%FORCE")
877 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%FORCE", section)
878 CALL set_restart_info("HELIUM FORCES ON SOLUTE", restarted_infos)
879 END IF
880 !
881 CALL section_vals_val_get(r_section, "RESTART_HELIUM_RNG", l_val=flag)
882 IF (flag) THEN
883 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
884 explicit=explicit1)
885 IF (.NOT. explicit1) THEN
886 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
887 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
888 END IF
889 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RNG_STATE")
890 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RNG_STATE", section)
891 CALL set_restart_info("HELIUM RNG STATE", restarted_infos)
892 END IF
893 !
894 !
895 CALL section_vals_val_get(r_section, "RESTART_HELIUM_DENSITIES", l_val=flag)
896 IF (flag) THEN
897 CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
898 explicit=explicit1)
899 IF (.NOT. explicit1) THEN
900 CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
901 CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
902 END IF
903 section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RHO")
904 CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RHO", section)
905 CALL set_restart_info("HELIUM DENSITIES", restarted_infos)
906 END IF
907 !
908 CALL section_vals_val_set(r_section, "RESTART_FILE_NAME", c_val=" ")
909 CALL section_vals_release(restart_file)
910 CALL release_restart_info(restarted_infos, r_file_path, binary_restart_file, &
911 output_unit)
912 END block
913 END IF
914 CALL timestop(handle)
915 END SUBROUTINE handle_ext_restart
916
917! **************************************************************************************************
918!> \brief store information on the restarted quantities
919!> \param label ...
920!> \param restarted_infos ...
921!> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
922! **************************************************************************************************
923 SUBROUTINE set_restart_info(label, restarted_infos)
924
925 CHARACTER(LEN=*), INTENT(IN) :: label
926 CHARACTER(LEN=default_string_length), &
927 DIMENSION(:), POINTER :: restarted_infos
928
929 INTEGER :: isize
930
931 isize = 0
932 IF (ASSOCIATED(restarted_infos)) isize = SIZE(restarted_infos)
933 isize = isize + 1
934 CALL reallocate(restarted_infos, 1, isize)
935 restarted_infos(isize) = trim(label)
936
937 END SUBROUTINE set_restart_info
938
939! **************************************************************************************************
940!> \brief dumps on output the information on the information effectively restarted
941!> \param restarted_infos ...
942!> \param r_file_path ...
943!> \param binary_restart_file ...
944!> \param output_unit ...
945!> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
946! **************************************************************************************************
947 SUBROUTINE release_restart_info(restarted_infos, r_file_path, &
948 binary_restart_file, output_unit)
949 CHARACTER(LEN=default_string_length), &
950 DIMENSION(:), POINTER :: restarted_infos
951 CHARACTER(LEN=*), INTENT(IN) :: r_file_path, binary_restart_file
952 INTEGER, INTENT(IN) :: output_unit
953
954 INTEGER :: i, j
955
956 IF (output_unit > 0 .AND. ASSOCIATED(restarted_infos)) THEN
957 WRITE (output_unit, '(1X,79("*"))')
958 WRITE (output_unit, '(1X,"*",T30,A,T80,"*")') " RESTART INFORMATION "
959 WRITE (output_unit, '(1X,79("*"))')
960 WRITE (output_unit, '(1X,"*",T80,"*")')
961 i = 1
962 WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " RESTART FILE NAME: ", &
963 r_file_path(53*(i - 1) + 1:53*i)
964 DO i = 2, ceiling(real(len_trim(r_file_path), kind=dp)/53.0_dp)
965 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') r_file_path(53*(i - 1) + 1:53*i)
966 END DO
967 IF (len_trim(binary_restart_file) > 0) THEN
968 i = 1
969 WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " BINARY RESTART FILE: ", &
970 binary_restart_file(53*(i - 1) + 1:53*i)
971 DO i = 2, ceiling(real(len_trim(binary_restart_file), kind=dp)/53.0_dp)
972 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') binary_restart_file(53*(i - 1) + 1:53*i)
973 END DO
974 END IF
975 WRITE (output_unit, '(1X,"*",T80,"*")')
976 WRITE (output_unit, '(1X,"*", A,T80,"*")') " RESTARTED QUANTITIES: "
977 DO j = 1, SIZE(restarted_infos)
978 DO i = 1, ceiling(real(len_trim(restarted_infos(j)), kind=dp)/53.0_dp)
979 WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') restarted_infos(j) (53*(i - 1) + 1:53*i)
980 END DO
981 END DO
982 WRITE (output_unit, '(1X,79("*"),/)')
983 END IF
984 IF (ASSOCIATED(restarted_infos)) THEN
985 DEALLOCATE (restarted_infos)
986 END IF
987 END SUBROUTINE release_restart_info
988
989! **************************************************************************************************
990!> \brief Possibly restart thermostats information
991!> \param flag ...
992!> \param input_file the input file to initialize
993!> \param restart_file ...
994!> \param path ...
995!> \param check ...
996!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
997! **************************************************************************************************
998 SUBROUTINE restart_thermostat(flag, input_file, restart_file, path, check)
999 LOGICAL, INTENT(IN) :: flag
1000 TYPE(section_vals_type), POINTER :: input_file, restart_file
1001 CHARACTER(LEN=*), INTENT(IN) :: path
1002 LOGICAL, INTENT(IN), OPTIONAL :: check
1003
1004 INTEGER :: input_region, input_type, &
1005 restart_region, restart_type
1006 LOGICAL :: check_loc, skip_other_checks
1007 TYPE(section_vals_type), POINTER :: section
1008
1009 check_loc = check_restart(input_file, restart_file, trim(path))
1010 skip_other_checks = PRESENT(check)
1011 IF (skip_other_checks) check_loc = check
1012 IF (flag .AND. check_loc) THEN
1013 ! Let's check if the thermostat type is different otherwise it does not make any
1014 ! sense to do any kind of restart
1015 CALL section_vals_val_get(input_file, trim(path)//"%TYPE", i_val=input_type)
1016 CALL section_vals_val_get(restart_file, trim(path)//"%TYPE", i_val=restart_type)
1017
1018 IF (input_type == do_thermo_same_as_part) THEN
1019 CALL section_vals_val_get(input_file, "MOTION%MD%THERMOSTAT%TYPE", i_val=input_type)
1020 END IF
1021
1022 IF (skip_other_checks) THEN
1023 input_region = do_region_global
1024 restart_region = do_region_global
1025 ELSE
1026 ! Also the regions must be the same..
1027 CALL section_vals_val_get(input_file, trim(path)//"%REGION", i_val=input_region)
1028 CALL section_vals_val_get(restart_file, trim(path)//"%REGION", i_val=restart_region)
1029 END IF
1030
1031 IF ((input_type == restart_type) .AND. (input_region == restart_region)) THEN
1032 SELECT CASE (input_type)
1033 CASE (do_thermo_nose)
1034 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%COORD")
1035 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%COORD", section)
1036
1037 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%VELOCITY")
1038 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%VELOCITY", section)
1039
1040 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%MASS")
1041 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%MASS", section)
1042
1043 section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%FORCE")
1044 CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%FORCE", section)
1045 CASE (do_thermo_csvr)
1046 section => section_vals_get_subs_vals(restart_file, trim(path)//"%CSVR%THERMOSTAT_ENERGY")
1047 CALL section_vals_set_subs_vals(input_file, trim(path)//"%CSVR%THERMOSTAT_ENERGY", section)
1048 section => section_vals_get_subs_vals(restart_file, trim(path)//"%CSVR%RNG_INIT")
1049 CALL section_vals_set_subs_vals(input_file, trim(path)//"%CSVR%RNG_INIT", section)
1050 CASE (do_thermo_gle)
1051 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%THERMOSTAT_ENERGY")
1052 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%THERMOSTAT_ENERGY", section)
1053 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%RNG_INIT")
1054 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%RNG_INIT", section)
1055 section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%S")
1056 CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%S", section)
1057 CASE (do_thermo_al)
1058 section => section_vals_get_subs_vals(restart_file, trim(path)//"%AD_LANGEVIN%CHI")
1059 CALL section_vals_set_subs_vals(input_file, trim(path)//"%AD_LANGEVIN%CHI", section)
1060 section => section_vals_get_subs_vals(restart_file, trim(path)//"%AD_LANGEVIN%MASS")
1061 CALL section_vals_set_subs_vals(input_file, trim(path)//"%AD_LANGEVIN%MASS", section)
1062 END SELECT
1063 ELSE
1064 IF (input_type /= restart_type) THEN
1065 CALL cp_warn(__location__, &
1066 "Requested to restart thermostat: "//trim(path)//". The thermostat "// &
1067 "specified in the input file and the information present in the restart "// &
1068 "file do not match the same type of thermostat! Restarting is not possible! "// &
1069 "Thermostat will not be restarted! ")
1070 END IF
1071 IF (input_region /= restart_region) THEN
1072 CALL cp_warn(__location__, &
1073 "Requested to restart thermostat: "//trim(path)//". The thermostat "// &
1074 "specified in the input file and the information present in the restart "// &
1075 "file do not match the same type of REGION! Restarting is not possible! "// &
1076 "Thermostat will not be restarted! ")
1077 END IF
1078 END IF
1079 END IF
1080 END SUBROUTINE restart_thermostat
1081
1082! **************************************************************************************************
1083!> \brief Checks if there are the proper conditions to do a restart
1084!> \param input_file the input file to initialize
1085!> \param restart_file ...
1086!> \param tag_section ...
1087!> \return ...
1088!> \author teo
1089! **************************************************************************************************
1090 FUNCTION check_restart(input_file, restart_file, tag_section) RESULT(do_restart)
1091 TYPE(section_vals_type), POINTER :: input_file, restart_file
1092 CHARACTER(LEN=*), INTENT(IN) :: tag_section
1093 LOGICAL :: do_restart
1094
1095 CHARACTER(len=*), PARAMETER :: routinen = 'check_restart'
1096
1097 INTEGER :: handle
1098 LOGICAL :: explicit1, explicit2
1099 TYPE(section_vals_type), POINTER :: work_section
1100
1101 CALL timeset(routinen, handle)
1102 NULLIFY (work_section)
1103 work_section => section_vals_get_subs_vals(input_file, trim(tag_section))
1104 CALL section_vals_get(work_section, explicit=explicit1)
1105 work_section => section_vals_get_subs_vals(restart_file, trim(tag_section))
1106 CALL section_vals_get(work_section, explicit=explicit2)
1107
1108 do_restart = explicit1 .AND. explicit2
1109 CALL timestop(handle)
1110 END FUNCTION check_restart
1111
1112! **************************************************************************************************
1113!> \brief Removes section used to restart a calculation from an
1114!> input file in memory
1115!> \param input_file the input file to initialize
1116!> \author teo
1117! **************************************************************************************************
1118 SUBROUTINE remove_restart_info(input_file)
1119 TYPE(section_vals_type), POINTER :: input_file
1120
1121 CHARACTER(len=*), PARAMETER :: routinen = 'remove_restart_info'
1122
1123 INTEGER :: handle, iforce_eval, nforce_eval1
1124 LOGICAL :: explicit1
1125 TYPE(section_vals_type), POINTER :: md_section, motion_section, section1, &
1126 section_to_delete, sections1, &
1127 work_section
1128
1129 CALL timeset(routinen, handle)
1130
1131 NULLIFY (work_section)
1132 section_to_delete => section_vals_get_subs_vals(input_file, "EXT_RESTART")
1133 CALL section_vals_remove_values(section_to_delete)
1134 sections1 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
1135 CALL section_vals_get(sections1, n_repetition=nforce_eval1)
1136
1137 DO iforce_eval = 1, nforce_eval1
1138 section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", i_rep_section=iforce_eval)
1139 section_to_delete => section_vals_get_subs_vals(section1, "COORD")
1140 CALL section_vals_remove_values(section_to_delete)
1141 section_to_delete => section_vals_get_subs_vals(section1, "VELOCITY")
1142 CALL section_vals_remove_values(section_to_delete)
1143 END DO
1144
1145 motion_section => section_vals_get_subs_vals(input_file, "MOTION")
1146 md_section => section_vals_get_subs_vals(motion_section, "MD")
1147 CALL section_vals_get(md_section, explicit=explicit1)
1148 IF (explicit1) THEN
1149 CALL section_vals_val_unset(md_section, "STEP_START_VAL")
1150 CALL section_vals_val_unset(md_section, "TIME_START_VAL")
1151 CALL section_vals_val_unset(md_section, "ECONS_START_VAL")
1152 END IF
1153 work_section => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN")
1154 CALL section_vals_get(work_section, explicit=explicit1)
1155 IF (explicit1) THEN
1156 CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%STEP_START_VAL")
1157 CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%NHILLS_START_VAL")
1158 END IF
1159 section_to_delete => section_vals_get_subs_vals(motion_section, "BAND%REPLICA")
1160 CALL section_vals_remove_values(section_to_delete)
1161 section_to_delete => section_vals_get_subs_vals(md_section, "AVERAGES%RESTART_AVERAGES")
1162 CALL section_vals_remove_values(section_to_delete)
1163 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%COORD")
1164 CALL section_vals_remove_values(section_to_delete)
1165 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%VELOCITY")
1166 CALL section_vals_remove_values(section_to_delete)
1167 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%MASS")
1168 CALL section_vals_remove_values(section_to_delete)
1169 section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%FORCE")
1170 CALL section_vals_remove_values(section_to_delete)
1171 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%MASS")
1172 CALL section_vals_remove_values(section_to_delete)
1173 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%VELOCITY")
1174 CALL section_vals_remove_values(section_to_delete)
1175 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%COORD")
1176 CALL section_vals_remove_values(section_to_delete)
1177 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%VELOCITY")
1178 CALL section_vals_remove_values(section_to_delete)
1179 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%MASS")
1180 CALL section_vals_remove_values(section_to_delete)
1181 section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%FORCE")
1182 CALL section_vals_remove_values(section_to_delete)
1183 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%COORD")
1184 CALL section_vals_remove_values(section_to_delete)
1185 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%VELOCITY")
1186 CALL section_vals_remove_values(section_to_delete)
1187 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%MASS")
1188 CALL section_vals_remove_values(section_to_delete)
1189 section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%FORCE")
1190 CALL section_vals_remove_values(section_to_delete)
1191 ! Constrained/Restrained section
1192 section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%FIX_ATOM_RESTART")
1193 CALL section_vals_remove_values(section_to_delete)
1194 section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%COLVAR_RESTART")
1195 CALL section_vals_remove_values(section_to_delete)
1196 ! Free energies restarts
1197 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
1198 CALL section_vals_remove_values(section_to_delete)
1199 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
1200 CALL section_vals_remove_values(section_to_delete)
1201 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
1202 CALL section_vals_remove_values(section_to_delete)
1203 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
1204 CALL section_vals_remove_values(section_to_delete)
1205 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
1206 CALL section_vals_remove_values(section_to_delete)
1207 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
1208 CALL section_vals_remove_values(section_to_delete)
1209 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
1210 CALL section_vals_remove_values(section_to_delete)
1211 section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
1212 CALL section_vals_remove_values(section_to_delete)
1213 CALL timestop(handle)
1214 END SUBROUTINE remove_restart_info
1215
1216! **************************************************************************************************
1217!> \brief This subroutine controls the defaults for the restartable quantities..
1218!> \param r_section ...
1219!> \author teo - University of Zurich - 09.2007 [tlaino]
1220! **************************************************************************************************
1221 SUBROUTINE handle_defaults_restart(r_section)
1222 TYPE(section_vals_type), POINTER :: r_section
1223
1224 CHARACTER(len=*), PARAMETER :: routinen = 'handle_defaults_restart'
1225
1226 INTEGER :: handle, ik, nval
1227 LOGICAL :: restart_default
1228 TYPE(keyword_type), POINTER :: keyword
1229 TYPE(section_type), POINTER :: section
1230
1231 CALL timeset(routinen, handle)
1232 NULLIFY (keyword, section)
1233 CALL section_vals_get(r_section, section=section)
1234 CALL section_vals_val_get(r_section, "RESTART_DEFAULT", l_val=restart_default)
1235 DO ik = -1, section%n_keywords
1236 keyword => section%keywords(ik)%keyword
1237 IF (ASSOCIATED(keyword)) THEN
1238 IF (keyword%type_of_var == logical_t .AND. keyword%names(1) (1:8) == "RESTART_") THEN
1239 IF (trim(keyword%names(1)) == "RESTART_DEFAULT") cycle
1240 CALL section_vals_val_get(r_section, keyword%names(1), n_rep_val=nval)
1241 IF (nval == 0) THEN
1242 ! User didn't specify any value, use the value of the RESTART_DEFAULT keyword..
1243 CALL section_vals_val_set(r_section, keyword%names(1), l_val=restart_default)
1244 END IF
1245 END IF
1246 END IF
1247 END DO
1248 CALL timestop(handle)
1249
1250 END SUBROUTINE handle_defaults_restart
1251
1252END MODULE input_cp2k_check
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
memory_utilities::reallocate
Definition memory_utilities.F:27
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::use_perd_none
integer, parameter, public use_perd_none
Definition cell_types.F:42
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_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:74
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:1437
cp_units::cp_unit_set_create
subroutine, public cp_unit_set_create(unit_set, name)
initializes the given unit set
Definition cp_units.F:1360
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:593
input_constants::rtp_method_bse_linearized
integer, parameter, public rtp_method_bse_linearized
Definition input_constants.F:1013
input_constants::xc_funct_xwpbe
integer, parameter, public xc_funct_xwpbe
Definition input_constants.F:593
input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition input_constants.F:593
input_constants::xc_funct_olyp
integer, parameter, public xc_funct_olyp
Definition input_constants.F:593
input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition input_constants.F:593
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:593
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:637
input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition input_constants.F:593
input_constants::xc_funct_beefvdw
integer, parameter, public xc_funct_beefvdw
Definition input_constants.F:593
input_constants::xc_funct_pade
integer, parameter, public xc_funct_pade
Definition input_constants.F:593
input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition input_constants.F:593
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::rtp_method_bse
integer, parameter, public rtp_method_bse
Definition input_constants.F:1013
input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:645
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:434
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:593
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:593
input_constants::xc_funct_hcth120
integer, parameter, public xc_funct_hcth120
Definition input_constants.F:593
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:68
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:1119
input_cp2k_check::xc_functionals_expand
subroutine, public xc_functionals_expand(functionals, xc_section)
expand a shortcutted functional section
Definition input_cp2k_check.F:248
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
check
subroutine check(condition, label)
Stops with an error message if a test fails.
Definition qs_active_space_utils_unittest.F:63
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:161
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:768