Line data Source code
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 : ! **************************************************************************************************
14 : MODULE 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 :
55 : CONTAINS
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 89636 : 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 22409 : CALL timeset(routineN, handle)
83 22409 : CPASSERT(ASSOCIATED(input_file))
84 22409 : CPASSERT(input_file%ref_count > 0)
85 : ! ext_restart
86 22409 : IF (PRESENT(output_unit)) THEN
87 22409 : CALL handle_ext_restart(input_declaration, input_file, para_env, output_unit)
88 : END IF
89 :
90 : ! checks on force_eval section
91 22409 : sections => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
92 22409 : 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 22409 : section2 => section_vals_get_subs_vals(input_file, "MOTION%MD%RESPA")
96 22409 : CALL section_vals_get(section2, explicit=explicit)
97 44248 : DO iforce_eval = 1, nforce_eval
98 : section3 => section_vals_get_subs_vals(sections, "MIXED", &
99 22109 : i_rep_section=iforce_eval)
100 22109 : CALL section_vals_get(section3, explicit=explicit_mix)
101 44248 : IF (explicit_mix) EXIT
102 : END DO
103 44874 : DO iforce_eval = 1, nforce_eval
104 : section4 => section_vals_get_subs_vals(sections, "EMBED", &
105 22513 : i_rep_section=iforce_eval)
106 22513 : CALL section_vals_get(section4, explicit=explicit_embed)
107 44874 : IF (explicit_embed) EXIT
108 : END DO
109 : ! also allow multiple force_eval for NEGF run
110 22409 : CALL section_vals_val_get(input_file, "GLOBAL%RUN_TYPE", i_val=run_type)
111 :
112 22409 : IF (((explicit .AND. (nforce_eval == 1)) .OR. (.NOT. explicit .AND. (nforce_eval > 1))) .AND. run_type /= negf_run) THEN
113 318 : IF ((explicit_mix .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_mix .AND. (nforce_eval > 1))) THEN
114 48 : 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 0 : "or MIXED with only two force_env section.")
118 : END IF
119 : END IF
120 : END IF
121 45114 : DO iforce_eval = 1, nforce_eval
122 22705 : section => section_vals_get_subs_vals3(sections, "DFT", i_rep_section=iforce_eval)
123 : ! xc: expand and fix default for tddfpt
124 22705 : section1 => section_vals_get_subs_vals(section, "XC")
125 22705 : section2 => section_vals_get_subs_vals(section, "XC%XC_FUNCTIONAL")
126 22705 : CALL xc_functionals_expand(section2, section1)
127 22705 : section1 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL")
128 22705 : section2 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL%XC_FUNCTIONAL")
129 22705 : CALL xc_functionals_expand(section2, section1)
130 22705 : section1 => section_vals_get_subs_vals(sections, "PROPERTIES%RIXS%XAS_TDP%KERNEL")
131 22705 : section2 => section_vals_get_subs_vals(sections, "PROPERTIES%RIXS%XAS_TDP%KERNEL%XC_FUNCTIONAL")
132 22705 : CALL xc_functionals_expand(section2, section1)
133 22705 : section1 => section_vals_get_subs_vals(section, "ACTIVE_SPACE%XC")
134 22705 : section2 => section_vals_get_subs_vals(section, "ACTIVE_SPACE%XC%XC_FUNCTIONAL")
135 22705 : CALL xc_functionals_expand(section2, section1)
136 45114 : CALL check_properties_bse(sections, iforce_eval)
137 : END DO
138 :
139 : ! additional checks for a MiMiC run
140 22409 : IF (run_type == mimic_run) THEN
141 : ! disable CENTER_COORDINATES
142 : CALL section_vals_val_get(sections, "SUBSYS%TOPOLOGY%CENTER_COORDINATES%_SECTION_PARAMETERS_", &
143 0 : l_val=do_center)
144 0 : IF (do_center) THEN
145 : CALL section_vals_val_set(sections, &
146 : "SUBSYS%TOPOLOGY%CENTER_COORDINATES%_SECTION_PARAMETERS_", &
147 0 : l_val=.FALSE.)
148 0 : CPWARN("Turning off CENTER_COORDINATES for a MiMiC run.")
149 : END IF
150 :
151 : ! do not allow the use of external potential
152 0 : section => section_vals_get_subs_vals(sections, "DFT%EXTERNAL_POTENTIAL")
153 0 : CALL section_vals_get(section, explicit=apply_ext_potential)
154 0 : IF (apply_ext_potential) THEN
155 0 : CPABORT("The EXTERNAL_POTENTIAL section is not allowed for the MiMiC runtype.")
156 : END IF
157 :
158 : ! force eval methods supported with MiMiC
159 0 : CALL section_vals_val_get(sections, "METHOD", i_val=force_eval_method)
160 0 : IF (force_eval_method /= do_qs) THEN
161 0 : CPABORT("At the moment, only Quickstep method is supported with MiMiC.")
162 : END IF
163 : END IF
164 :
165 22409 : CALL timestop(handle)
166 22409 : 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 45494 : 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 22705 : 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 22705 : NULLIFY (bs_sec, bse_sec, dft_sec, gw_sec, nkp_grid_dos, properties_sec, subsys_sec)
187 45410 : properties_sec => section_vals_get_subs_vals3(force_env_sections, "PROPERTIES", i_rep_section=iforce_eval)
188 22705 : bse_sec => section_vals_get_subs_vals(properties_sec, "BSE")
189 22705 : CALL section_vals_get(bse_sec, explicit=do_bse)
190 22705 : IF (.NOT. do_bse) RETURN
191 :
192 12 : bs_sec => section_vals_get_subs_vals(properties_sec, "BANDSTRUCTURE")
193 12 : gw_sec => section_vals_get_subs_vals(bs_sec, "GW")
194 12 : CALL section_vals_get(gw_sec, explicit=do_gw)
195 12 : 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 12 : CALL section_vals_val_get(gw_sec, "RI_RS%_SECTION_PARAMETERS_", l_val=do_ri_rs)
198 12 : 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 0 : "RI_RS subsection from PROPERTIES%BANDSTRUCTURE%GW")
202 : END IF
203 12 : subsys_sec => section_vals_get_subs_vals3(force_env_sections, "SUBSYS", i_rep_section=iforce_eval)
204 12 : CALL section_vals_val_get(subsys_sec, "CELL%PERIODIC", i_val=periodic)
205 12 : IF (periodic /= use_perd_none) THEN
206 : CALL cp_abort(__LOCATION__, &
207 : "The BSE treats non-periodic systems only: PROPERTIES%BSE needs "// &
208 0 : "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 12 : CALL section_vals_val_get(bs_sec, "BANDSTRUCTURE_PATH%SPECIAL_POINT", n_rep_val=n_special_kp)
213 12 : CALL section_vals_val_get(bs_sec, "DOS%KPOINTS", i_vals=nkp_grid_dos)
214 48 : 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 0 : "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 12 : dft_sec => section_vals_get_subs_vals3(force_env_sections, "DFT", i_rep_section=iforce_eval)
221 12 : CALL section_vals_val_get(dft_sec, "REAL_TIME_PROPAGATION%RTBSE%_SECTION_PARAMETERS_", i_val=rtp_method)
222 12 : 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 0 : "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 12 : CALL section_vals_val_get(bse_sec, "NTO_ANALYSIS%_SECTION_PARAMETERS_", i_val=print_level_nto)
231 12 : CALL section_vals_val_get(bse_sec, "NTO_ANALYSIS%CUBE_FILES", l_val=cube_files)
232 12 : 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 0 : "XC%WF_CORRELATION%RI_RPA%GW")
237 : END IF
238 :
239 22705 : 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 93536 : 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 93536 : i_val=shortcut)
256 :
257 93536 : ifun = 0
258 93536 : nfun = 0
259 10589 : DO
260 104125 : ifun = ifun + 1
261 104125 : xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
262 104125 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
263 10589 : nfun = nfun + 1
264 : END DO
265 : !
266 93536 : 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. "// &
268 102 : "This is not recommended as it could lead to spurious behaviour. Please check input parameters."
269 102 : CPWARN(wrn_msg)
270 : END IF
271 :
272 406 : 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_", &
277 406 : l_val=.TRUE.)
278 : CALL section_vals_val_set(functionals, "PBE%SCALE_X", &
279 406 : r_val=0.75_dp)
280 : CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
281 406 : r_val=1.0_dp)
282 : ! Hartree Fock Exact Exchange
283 : CALL section_vals_val_set(xc_section, "HF%FRACTION", &
284 406 : r_val=0.25_dp)
285 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
286 406 : i_val=xc_funct_no_shortcut)
287 : CASE (xc_funct_beefvdw)
288 : CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", & !40% PBEc
289 2 : l_val=.TRUE.)
290 : CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
291 2 : r_val=0.3998335231_dp)
292 : CALL section_vals_val_set(functionals, "PBE%SCALE_X", & !no PBEx
293 2 : 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 2 : l_val=.TRUE.)
301 : CALL section_vals_val_set(functionals, "LDA_C_PW%SCALE", &
302 2 : r_val=0.6001664769_dp)
303 :
304 : CALL section_vals_val_set(functionals, "BEEF%_SECTION_PARAMETERS_", & !BEEF exchange
305 2 : l_val=.TRUE.)
306 :
307 : !NONLOCAL, LMKLL.
308 : CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%DISPERSION_FUNCTIONAL", &
309 2 : i_val=xc_vdw_fun_nonloc)
310 : CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%NON_LOCAL%TYPE", &
311 2 : i_val=vdw_nl_LMKLL)
312 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
313 2 : i_val=xc_funct_no_shortcut)
314 : CASE (xc_funct_b3lyp)
315 : CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
316 40 : l_val=.TRUE.)
317 : CALL section_vals_val_set(functionals, "BECKE88%SCALE_X", &
318 40 : r_val=0.72_dp)
319 : CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
320 40 : l_val=.TRUE.)
321 : CALL section_vals_val_set(functionals, "LYP%SCALE_C", &
322 40 : r_val=0.81_dp)
323 : CALL section_vals_val_set(functionals, "VWN%_SECTION_PARAMETERS_", &
324 40 : l_val=.TRUE.)
325 : CALL section_vals_val_set(functionals, "VWN%FUNCTIONAL_TYPE", &
326 40 : i_val=do_vwn5)
327 : CALL section_vals_val_set(functionals, "VWN%SCALE_C", &
328 40 : r_val=0.19_dp)
329 : CALL section_vals_val_set(functionals, "XALPHA%_SECTION_PARAMETERS_", &
330 40 : l_val=.TRUE.)
331 : CALL section_vals_val_set(functionals, "XALPHA%SCALE_X", &
332 40 : r_val=0.08_dp)
333 : ! Hartree Fock Exact Exchange
334 : CALL section_vals_val_set(xc_section, "HF%FRACTION", &
335 40 : r_val=0.20_dp)
336 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
337 40 : i_val=xc_funct_no_shortcut)
338 : CASE (xc_funct_blyp)
339 : CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
340 440 : l_val=.TRUE.)
341 : CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
342 440 : l_val=.TRUE.)
343 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
344 440 : i_val=xc_funct_no_shortcut)
345 : CASE (xc_funct_bp)
346 : CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
347 14 : l_val=.TRUE.)
348 : CALL section_vals_val_set(functionals, "P86C%_SECTION_PARAMETERS_", &
349 14 : l_val=.TRUE.)
350 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
351 14 : i_val=xc_funct_no_shortcut)
352 : CASE (xc_funct_pade)
353 : CALL section_vals_val_set(functionals, "PADE%_SECTION_PARAMETERS_", &
354 2327 : l_val=.TRUE.)
355 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
356 2327 : i_val=xc_funct_no_shortcut)
357 : CASE (xc_funct_pbe)
358 : CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
359 2319 : l_val=.TRUE.)
360 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
361 2319 : i_val=xc_funct_no_shortcut)
362 : CASE (xc_funct_xwpbe)
363 : CALL section_vals_val_set(functionals, "XWPBE%_SECTION_PARAMETERS_", &
364 0 : l_val=.TRUE.)
365 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
366 0 : i_val=xc_funct_no_shortcut)
367 : CASE (xc_funct_tpss)
368 : CALL section_vals_val_set(functionals, "TPSS%_SECTION_PARAMETERS_", &
369 96 : l_val=.TRUE.)
370 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
371 96 : i_val=xc_funct_no_shortcut)
372 : CASE (xc_funct_olyp)
373 : CALL section_vals_val_set(functionals, "OPTX%_SECTION_PARAMETERS_", &
374 6 : l_val=.TRUE.)
375 : CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
376 6 : l_val=.TRUE.)
377 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
378 6 : i_val=xc_funct_no_shortcut)
379 : CASE (xc_funct_hcth120)
380 : CALL section_vals_val_set(functionals, "HCTH%_SECTION_PARAMETERS_", &
381 14 : l_val=.TRUE.)
382 : CALL section_vals_val_set(functionals, "HCTH%PARAMETER_SET", &
383 14 : i_val=120)
384 : CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
385 14 : i_val=xc_funct_no_shortcut)
386 : CASE default
387 93536 : CPABORT("unknown shortcut "//TRIM(ADJUSTL(cp_to_string(shortcut))))
388 : END SELECT
389 93536 : 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 22409 : 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 22409 : CALL timeset(routineN, handle)
413 : ! Handle restart file
414 22409 : r_section => section_vals_get_subs_vals(input_file, "EXT_RESTART")
415 22409 : CALL section_vals_val_get(r_section, "RESTART_FILE_NAME", c_val=r_file_path)
416 :
417 22409 : 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), &
422 224 : DIMENSION(:), POINTER :: restarted_infos
423 : INTEGER :: ensemble, i_rep_val, &
424 : iforce_eval, myi, n_rep_val, &
425 : nforce_eval1, nforce_eval2
426 224 : INTEGER, DIMENSION(:), POINTER :: ivec, iwalkers_status, iwork, &
427 224 : rwalkers_status
428 : LOGICAL :: bsse_check, check, explicit1, explicit2, &
429 : flag, flag2, qmmm_check, subsys_check
430 : REAL(KIND=dp) :: myt
431 224 : 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 :
436 224 : NULLIFY (restarted_infos, iwalkers_status, rwalkers_status, vec, ivec, work, iwork)
437 224 : 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
443 224 : NULLIFY (restart_file)
444 224 : CALL section_vals_create(restart_file, input_declaration)
445 224 : CALL parser_create(cpparser, file_name=r_file_path, para_env=para_env)
446 224 : CALL cp_unit_set_create(default_units, "OUTPUT")
447 : CALL section_vals_parse(restart_file, cpparser, root_section=.FALSE., &
448 224 : default_units=default_units)
449 224 : CALL cp_unit_set_release(default_units)
450 3360 : CALL parser_release(cpparser)
451 : END BLOCK
452 :
453 : ! Restart and input files same number of force_env sections
454 224 : sections1 => section_vals_get_subs_vals(restart_file, "FORCE_EVAL")
455 224 : CALL section_vals_get(sections1, n_repetition=nforce_eval1)
456 224 : sections2 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
457 224 : CALL section_vals_get(sections2, n_repetition=nforce_eval2)
458 224 : IF (nforce_eval1 /= nforce_eval2) THEN
459 0 : CPABORT("Restart and input file MUST have the number of force_env sections")
460 : END IF
461 : ! Handle default restarts
462 224 : CALL handle_defaults_restart(r_section)
463 :
464 : ! Real restart of force_evals
465 464 : DO iforce_eval = 1, nforce_eval1
466 : section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", &
467 240 : i_rep_section=iforce_eval)
468 : section2 => section_vals_get_subs_vals3(sections2, "SUBSYS", &
469 240 : 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..
473 240 : subsys_check = (ASSOCIATED(section1) .EQV. ASSOCIATED(section2))
474 240 : IF (subsys_check) THEN
475 240 : IF (ASSOCIATED(section1)) THEN
476 240 : CALL section_vals_val_get(r_section, "RESTART_CELL", l_val=flag)
477 240 : IF (flag) THEN
478 218 : section => section_vals_get_subs_vals(section1, "CELL")
479 218 : CALL section_vals_set_subs_vals(section2, "CELL", section)
480 218 : CALL set_restart_info("CELL", restarted_infos)
481 : END IF
482 :
483 240 : CALL section_vals_val_get(r_section, "RESTART_POS", l_val=flag)
484 240 : IF (flag) THEN
485 228 : section => section_vals_get_subs_vals(section1, "COORD")
486 228 : CALL section_vals_set_subs_vals(section2, "COORD", section)
487 228 : CALL set_restart_info("COORDINATES", restarted_infos)
488 : ! Copy over also the information on the multiple_unit_cell
489 228 : CALL section_vals_val_get(section1, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals=ivec)
490 228 : ALLOCATE (iwork(3))
491 1596 : iwork = ivec
492 228 : CALL section_vals_val_set(section2, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals_ptr=iwork)
493 : END IF
494 :
495 240 : CALL section_vals_val_get(r_section, "RESTART_RANDOMG", l_val=flag)
496 240 : IF (flag) THEN
497 208 : section => section_vals_get_subs_vals(section1, "RNG_INIT")
498 208 : CALL section_vals_set_subs_vals(section2, "RNG_INIT", section)
499 208 : CALL set_restart_info("RANDOM NUMBER GENERATOR", restarted_infos)
500 : END IF
501 :
502 240 : CALL section_vals_val_get(r_section, "RESTART_VEL", l_val=flag)
503 240 : IF (flag) THEN
504 222 : section => section_vals_get_subs_vals(section1, "VELOCITY")
505 222 : CALL section_vals_set_subs_vals(section2, "VELOCITY", section)
506 222 : CALL set_restart_info("VELOCITIES", restarted_infos)
507 : END IF
508 :
509 : ! Core-Shell information "restarted" only when strictly necessary
510 240 : CALL section_vals_val_get(r_section, "RESTART_SHELL_POS", l_val=flag)
511 240 : IF (flag) THEN
512 228 : section => section_vals_get_subs_vals(section1, "SHELL_COORD")
513 228 : CALL section_vals_set_subs_vals(section2, "SHELL_COORD", section)
514 228 : IF (check_restart(section1, section2, "SHELL_COORD")) THEN
515 32 : CALL set_restart_info("SHELL COORDINATES", restarted_infos)
516 : END IF
517 : END IF
518 240 : CALL section_vals_val_get(r_section, "RESTART_CORE_POS", l_val=flag)
519 240 : IF (flag) THEN
520 228 : section => section_vals_get_subs_vals(section1, "CORE_COORD")
521 228 : CALL section_vals_set_subs_vals(section2, "CORE_COORD", section)
522 228 : IF (check_restart(section1, section2, "CORE_COORD")) THEN
523 32 : CALL set_restart_info("CORE COORDINATES", restarted_infos)
524 : END IF
525 : END IF
526 240 : CALL section_vals_val_get(r_section, "RESTART_SHELL_VELOCITY", l_val=flag)
527 240 : IF (flag) THEN
528 228 : section => section_vals_get_subs_vals(section1, "SHELL_VELOCITY")
529 228 : CALL section_vals_set_subs_vals(section2, "SHELL_VELOCITY", section)
530 228 : IF (check_restart(section1, section2, "SHELL_VELOCITY")) THEN
531 24 : CALL set_restart_info("SHELL VELOCITIES", restarted_infos)
532 : END IF
533 : END IF
534 240 : CALL section_vals_val_get(r_section, "RESTART_CORE_VELOCITY", l_val=flag)
535 240 : IF (flag) THEN
536 228 : section => section_vals_get_subs_vals(section1, "CORE_VELOCITY")
537 228 : CALL section_vals_set_subs_vals(section2, "CORE_VELOCITY", section)
538 228 : IF (check_restart(section1, section2, "CORE_VELOCITY")) THEN
539 24 : 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 0 : " input file or whether the restart file is compatible with the input!")
548 : END IF
549 : ! QMMM restarts
550 240 : CALL section_vals_val_get(r_section, "RESTART_QMMM", l_val=flag)
551 240 : section1 => section_vals_get_subs_vals3(sections1, "QMMM", i_rep_section=iforce_eval)
552 240 : section2 => section_vals_get_subs_vals3(sections2, "QMMM", i_rep_section=iforce_eval)
553 240 : CALL section_vals_get(section1, explicit=explicit1)
554 240 : CALL section_vals_get(section2, explicit=explicit2)
555 240 : qmmm_check = (explicit1 .AND. explicit2)
556 240 : IF (flag .AND. qmmm_check) THEN
557 0 : CALL set_restart_info("QMMM TRANSLATION VECTOR", restarted_infos)
558 0 : CALL section_vals_val_get(section1, "INITIAL_TRANSLATION_VECTOR", r_vals=vec)
559 0 : ALLOCATE (work(3))
560 0 : work = vec
561 0 : CALL section_vals_val_set(section2, "INITIAL_TRANSLATION_VECTOR", r_vals_ptr=work)
562 : END IF
563 : ! BSSE restarts
564 240 : CALL section_vals_val_get(r_section, "RESTART_BSSE", l_val=flag)
565 240 : section1 => section_vals_get_subs_vals3(sections1, "BSSE", i_rep_section=iforce_eval)
566 240 : section2 => section_vals_get_subs_vals3(sections2, "BSSE", i_rep_section=iforce_eval)
567 240 : CALL section_vals_get(section1, explicit=explicit1)
568 240 : CALL section_vals_get(section2, explicit=explicit2)
569 240 : bsse_check = (explicit1 .AND. explicit2)
570 1424 : IF (flag .AND. bsse_check) THEN
571 2 : section => section_vals_get_subs_vals(section1, "FRAGMENT_ENERGIES")
572 2 : CALL section_vals_set_subs_vals(section2, "FRAGMENT_ENERGIES", section)
573 2 : CALL set_restart_info("BSSE FRAGMENT ENERGIES", restarted_infos)
574 : END IF
575 : END DO
576 :
577 224 : CALL section_vals_val_get(r_section, "RESTART_COUNTERS", l_val=flag)
578 224 : IF (flag) THEN
579 210 : IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
580 168 : CALL section_vals_val_get(restart_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
581 168 : CALL section_vals_val_set(input_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
582 168 : CALL section_vals_val_get(restart_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
583 168 : CALL section_vals_val_set(input_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
584 168 : CALL section_vals_val_get(restart_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
585 168 : CALL section_vals_val_set(input_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
586 168 : CALL set_restart_info("MD COUNTERS", restarted_infos)
587 : END IF
588 : !
589 210 : IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
590 : ! GEO_OPT
591 18 : CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
592 18 : CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
593 18 : CALL set_restart_info("GEO_OPT COUNTERS", restarted_infos)
594 : ! ROT_OPT
595 18 : 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 2 : i_val=myi)
598 : CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
599 2 : i_val=myi)
600 2 : CALL set_restart_info("ROT_OPT COUNTERS", restarted_infos)
601 : END IF
602 : END IF
603 : !
604 210 : IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
605 : ! CELL_OPT
606 18 : CALL section_vals_val_get(restart_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
607 18 : CALL section_vals_val_set(input_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
608 18 : CALL set_restart_info("CELL_OPT COUNTERS", restarted_infos)
609 : END IF
610 : !
611 210 : IF (check_restart(input_file, restart_file, "OPTIMIZE_INPUT")) THEN
612 2 : CALL section_vals_val_get(restart_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
613 2 : CALL section_vals_val_set(input_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
614 2 : CALL set_restart_info("OPTIMIZE_INPUT ITERATION NUMBER", restarted_infos)
615 : END IF
616 : !
617 210 : IF (check_restart(input_file, restart_file, "MOTION%PINT")) THEN
618 : ! PINT
619 10 : CALL section_vals_val_get(restart_file, "MOTION%PINT%ITERATION", i_val=myi)
620 10 : CALL section_vals_val_set(input_file, "MOTION%PINT%ITERATION", i_val=myi)
621 10 : CALL set_restart_info("PINT ITERATION NUMBER", restarted_infos)
622 : END IF
623 : !
624 210 : CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag2)
625 210 : IF (flag2 .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
626 : CALL section_vals_val_get(restart_file, &
627 12 : "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
628 : CALL section_vals_val_set(input_file, &
629 12 : "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
630 : CALL section_vals_val_get(restart_file, &
631 12 : "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
632 : CALL section_vals_val_set(input_file, &
633 12 : "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
634 : !RG Adaptive hills
635 : CALL section_vals_val_get(restart_file, &
636 12 : "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
637 : CALL section_vals_val_set(input_file, &
638 12 : "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
639 : CALL section_vals_val_get(restart_file, &
640 12 : "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
641 : CALL section_vals_val_set(input_file, &
642 12 : "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
643 : !RG Adaptive hills
644 12 : CALL set_restart_info("METADYNAMIC COUNTERS", restarted_infos)
645 : END IF
646 : END IF
647 :
648 224 : CALL section_vals_val_get(r_section, "RESTART_AVERAGES", l_val=flag)
649 224 : IF (flag) THEN
650 212 : IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
651 174 : rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES")
652 174 : CALL section_vals_set_subs_vals(input_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES", rep_sections)
653 174 : CALL set_restart_info("MD AVERAGES", restarted_infos)
654 : END IF
655 : END IF
656 :
657 224 : CALL section_vals_val_get(r_section, "RESTART_BAND", l_val=flag)
658 224 : IF (flag .AND. check_restart(input_file, restart_file, "MOTION%BAND")) THEN
659 6 : rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%BAND%REPLICA")
660 6 : CALL section_vals_set_subs_vals(input_file, "MOTION%BAND%REPLICA", rep_sections)
661 6 : CALL set_restart_info("BAND CALCULATION", restarted_infos)
662 : END IF
663 :
664 224 : CALL section_vals_val_get(r_section, "RESTART_OPTIMIZE_INPUT_VARIABLES", l_val=flag)
665 224 : IF (flag .AND. check_restart(input_file, restart_file, "OPTIMIZE_INPUT%VARIABLE")) THEN
666 2 : rep_sections => section_vals_get_subs_vals(restart_file, "OPTIMIZE_INPUT%VARIABLE")
667 2 : CALL section_vals_set_subs_vals(input_file, "OPTIMIZE_INPUT%VARIABLE", rep_sections)
668 2 : CALL set_restart_info("OPTIMIZE_INPUT: VARIABLES", restarted_infos)
669 : END IF
670 :
671 224 : CALL section_vals_val_get(r_section, "RESTART_BAROSTAT", l_val=flag)
672 224 : IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")) THEN
673 : section => section_vals_get_subs_vals(restart_file, &
674 22 : "MOTION%MD%BAROSTAT%MASS")
675 : CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%MASS", &
676 22 : section)
677 : section => section_vals_get_subs_vals(restart_file, &
678 22 : "MOTION%MD%BAROSTAT%VELOCITY")
679 : CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%VELOCITY", &
680 22 : section)
681 22 : CALL set_restart_info("BAROSTAT", restarted_infos)
682 : END IF
683 :
684 224 : flag = check_restart(input_file, restart_file, "MOTION%MD")
685 224 : IF (flag) THEN
686 176 : CALL section_vals_val_get(input_file, "MOTION%MD%ENSEMBLE", i_val=ensemble)
687 176 : IF (ensemble == npt_i_ensemble .OR. ensemble == npt_f_ensemble .OR. ensemble == npt_ia_ensemble) THEN
688 32 : CALL section_vals_val_get(r_section, "RESTART_BAROSTAT_THERMOSTAT", l_val=flag)
689 32 : check = check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")
690 : CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%BAROSTAT%THERMOSTAT", &
691 32 : check=check)
692 32 : IF (flag .AND. check) CALL set_restart_info("THERMOSTAT OF BAROSTAT", restarted_infos)
693 : END IF
694 : END IF
695 :
696 224 : check = check_restart(input_file, restart_file, "MOTION%MD%SHELL")
697 224 : IF (check) THEN
698 18 : CALL section_vals_val_get(r_section, "RESTART_SHELL_THERMOSTAT", l_val=flag)
699 18 : CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%SHELL%THERMOSTAT")
700 18 : CALL set_restart_info("SHELL THERMOSTAT", restarted_infos)
701 : END IF
702 :
703 224 : CALL section_vals_val_get(r_section, "RESTART_THERMOSTAT", l_val=flag)
704 224 : CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%THERMOSTAT")
705 224 : IF (flag) CALL set_restart_info("PARTICLE THERMOSTAT", restarted_infos)
706 :
707 224 : CALL section_vals_val_get(r_section, "RESTART_CONSTRAINT", l_val=flag)
708 224 : IF (flag .AND. check_restart(input_file, restart_file, "MOTION%CONSTRAINT")) THEN
709 38 : section => section_vals_get_subs_vals(restart_file, "MOTION%CONSTRAINT")
710 38 : CALL section_vals_set_subs_vals(input_file, "MOTION%CONSTRAINT", section)
711 38 : CALL set_restart_info("CONSTRAINTS/RESTRAINTS", restarted_infos)
712 : END IF
713 :
714 224 : CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag)
715 224 : IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
716 : section => section_vals_get_subs_vals(restart_file, &
717 12 : "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
718 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS", &
719 12 : section)
720 : section => section_vals_get_subs_vals(restart_file, &
721 12 : "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
722 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE", &
723 12 : section)
724 : section => section_vals_get_subs_vals(restart_file, &
725 12 : "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
726 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT", &
727 12 : section)
728 : section => section_vals_get_subs_vals(restart_file, &
729 12 : "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
730 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT", &
731 12 : section)
732 : ! Extended Lagrangian
733 : section => section_vals_get_subs_vals(restart_file, &
734 12 : "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
735 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0", &
736 12 : section)
737 : section => section_vals_get_subs_vals(restart_file, &
738 12 : "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
739 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP", &
740 12 : section)
741 : section => section_vals_get_subs_vals(restart_file, &
742 12 : "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
743 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS", &
744 12 : section)
745 : section => section_vals_get_subs_vals(restart_file, &
746 12 : "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
747 : CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS", &
748 12 : section)
749 12 : CALL set_restart_info("METADYNAMICS", restarted_infos)
750 : END IF
751 :
752 224 : CALL section_vals_val_get(r_section, "RESTART_TEMPERATURE_ANNEALING", l_val=flag)
753 224 : IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD")) THEN
754 2 : CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE_ANNEALING", r_val=myt, explicit=explicit1)
755 2 : 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 0 : "but TEMPERATURE_ANNEALING isn't explicitly given or it is set to 1.")
760 : END IF
761 2 : CALL section_vals_val_get(restart_file, "MOTION%MD%TEMPERATURE", r_val=myt, explicit=explicit1)
762 2 : IF (explicit1) THEN
763 2 : 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 0 : "since the temperature isn't explicitly given in the external restart.")
768 : END IF
769 : END IF
770 :
771 224 : CALL section_vals_val_get(r_section, "RESTART_WALKERS", l_val=flag)
772 224 : 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 4 : i_vals=rwalkers_status)
775 12 : ALLOCATE (iwalkers_status(SIZE(rwalkers_status)))
776 20 : iwalkers_status = rwalkers_status
777 : CALL section_vals_val_set(input_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
778 4 : i_vals_ptr=iwalkers_status)
779 4 : CALL set_restart_info("WALKERS INFO", restarted_infos)
780 : END IF
781 :
782 224 : CALL section_vals_val_get(r_section, "RESTART_DIMER", l_val=flag)
783 224 : 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 2 : "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 2 : section)
788 2 : CALL set_restart_info("DIMER TRANSITION STATE SEARCH", restarted_infos)
789 : END IF
790 :
791 224 : CALL section_vals_val_get(r_section, "CUSTOM_PATH", n_rep_val=n_rep_val)
792 224 : DO i_rep_val = 1, n_rep_val
793 0 : CALL section_vals_val_get(r_section, "CUSTOM_PATH", i_rep_val=i_rep_val, c_val=path)
794 224 : IF (path /= " ") THEN
795 0 : section => section_vals_get_subs_vals(restart_file, path)
796 0 : CALL section_vals_set_subs_vals(input_file, path, section)
797 0 : CALL set_restart_info("USER RESTART: "//TRIM(path), restarted_infos)
798 : END IF
799 : END DO
800 :
801 224 : 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
803 224 : IF (flag) THEN
804 : section => section_vals_get_subs_vals(restart_file, &
805 212 : "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
806 212 : 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", &
808 212 : i_val=myi)
809 212 : CALL set_restart_info("REAL TIME PROPAGATION", restarted_infos)
810 : END IF
811 :
812 : ! PIMD
813 224 : CALL section_vals_val_get(r_section, "RESTART_PINT_POS", l_val=flag)
814 224 : IF (flag) THEN
815 218 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%COORD")
816 218 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%COORD", section)
817 218 : CALL set_restart_info("PINT BEAD POSITIONS", restarted_infos)
818 : END IF
819 224 : CALL section_vals_val_get(r_section, "RESTART_PINT_VEL", l_val=flag)
820 224 : IF (flag) THEN
821 218 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%VELOCITY")
822 218 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%VELOCITY", section)
823 218 : CALL set_restart_info("PINT BEAD VELOCITIES", restarted_infos)
824 : END IF
825 224 : CALL section_vals_val_get(r_section, "RESTART_PINT_NOSE", l_val=flag)
826 224 : IF (flag) THEN
827 218 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%COORD")
828 218 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%COORD", section)
829 218 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%VELOCITY")
830 218 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%VELOCITY", section)
831 218 : CALL set_restart_info("PINT NOSE THERMOSTAT", restarted_infos)
832 : END IF
833 224 : CALL section_vals_val_get(r_section, "RESTART_PINT_GLE", l_val=flag)
834 224 : IF (flag) THEN
835 212 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%GLE")
836 212 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%GLE", section)
837 212 : CALL set_restart_info("PINT GLE THERMOSTAT", restarted_infos)
838 : END IF
839 :
840 : ! PIMC
841 : !
842 224 : CALL section_vals_val_get(r_section, "RESTART_HELIUM_POS", l_val=flag)
843 224 : IF (flag) THEN
844 : CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
845 218 : explicit=explicit1)
846 218 : IF (.NOT. explicit1) THEN
847 212 : CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
848 212 : CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
849 : END IF
850 218 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%COORD")
851 218 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%COORD", section)
852 218 : CALL set_restart_info("HELIUM BEAD POSITIONS", restarted_infos)
853 : END IF
854 : !
855 224 : CALL section_vals_val_get(r_section, "RESTART_HELIUM_PERMUTATION", l_val=flag)
856 224 : IF (flag) THEN
857 : CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
858 218 : explicit=explicit1)
859 218 : IF (.NOT. explicit1) THEN
860 0 : CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
861 0 : CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
862 : END IF
863 218 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%PERM")
864 218 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%PERM", section)
865 218 : CALL set_restart_info("HELIUM PERMUTATION STATE", restarted_infos)
866 : END IF
867 : !
868 224 : CALL section_vals_val_get(r_section, "RESTART_HELIUM_FORCE", l_val=flag)
869 224 : IF (flag) THEN
870 : CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
871 214 : explicit=explicit1)
872 214 : IF (.NOT. explicit1) THEN
873 0 : CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
874 0 : CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
875 : END IF
876 214 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%FORCE")
877 214 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%FORCE", section)
878 214 : CALL set_restart_info("HELIUM FORCES ON SOLUTE", restarted_infos)
879 : END IF
880 : !
881 224 : CALL section_vals_val_get(r_section, "RESTART_HELIUM_RNG", l_val=flag)
882 224 : IF (flag) THEN
883 : CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
884 218 : explicit=explicit1)
885 218 : IF (.NOT. explicit1) THEN
886 0 : CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
887 0 : CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
888 : END IF
889 218 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RNG_STATE")
890 218 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RNG_STATE", section)
891 218 : CALL set_restart_info("HELIUM RNG STATE", restarted_infos)
892 : END IF
893 : !
894 : !
895 224 : CALL section_vals_val_get(r_section, "RESTART_HELIUM_DENSITIES", l_val=flag)
896 224 : IF (flag) THEN
897 : CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
898 0 : explicit=explicit1)
899 0 : IF (.NOT. explicit1) THEN
900 0 : CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
901 0 : CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
902 : END IF
903 0 : section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RHO")
904 0 : CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RHO", section)
905 0 : CALL set_restart_info("HELIUM DENSITIES", restarted_infos)
906 : END IF
907 : !
908 224 : CALL section_vals_val_set(r_section, "RESTART_FILE_NAME", c_val=" ")
909 224 : CALL section_vals_release(restart_file)
910 : CALL release_restart_info(restarted_infos, r_file_path, binary_restart_file, &
911 6048 : output_unit)
912 : END BLOCK
913 : END IF
914 22409 : CALL timestop(handle)
915 22409 : 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 3662 : 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 3662 : isize = 0
932 3440 : IF (ASSOCIATED(restarted_infos)) isize = SIZE(restarted_infos)
933 3662 : isize = isize + 1
934 3662 : CALL reallocate(restarted_infos, 1, isize)
935 3662 : restarted_infos(isize) = TRIM(label)
936 :
937 3662 : 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 : ! **************************************************************************************************
947 224 : 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 :
956 224 : IF (output_unit > 0 .AND. ASSOCIATED(restarted_infos)) THEN
957 111 : WRITE (output_unit, '(1X,79("*"))')
958 111 : WRITE (output_unit, '(1X,"*",T30,A,T80,"*")') " RESTART INFORMATION "
959 111 : WRITE (output_unit, '(1X,79("*"))')
960 111 : WRITE (output_unit, '(1X,"*",T80,"*")')
961 111 : i = 1
962 111 : WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " RESTART FILE NAME: ", &
963 222 : r_file_path(53*(i - 1) + 1:53*i)
964 111 : DO i = 2, CEILING(REAL(LEN_TRIM(r_file_path), KIND=dp)/53.0_dp)
965 111 : WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') r_file_path(53*(i - 1) + 1:53*i)
966 : END DO
967 111 : IF (LEN_TRIM(binary_restart_file) > 0) THEN
968 23 : i = 1
969 23 : WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " BINARY RESTART FILE: ", &
970 46 : binary_restart_file(53*(i - 1) + 1:53*i)
971 23 : DO i = 2, CEILING(REAL(LEN_TRIM(binary_restart_file), KIND=dp)/53.0_dp)
972 23 : WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') binary_restart_file(53*(i - 1) + 1:53*i)
973 : END DO
974 : END IF
975 111 : WRITE (output_unit, '(1X,"*",T80,"*")')
976 111 : WRITE (output_unit, '(1X,"*", A,T80,"*")') " RESTARTED QUANTITIES: "
977 1942 : DO j = 1, SIZE(restarted_infos)
978 3773 : DO i = 1, CEILING(REAL(LEN_TRIM(restarted_infos(j)), KIND=dp)/53.0_dp)
979 3662 : WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') restarted_infos(j) (53*(i - 1) + 1:53*i)
980 : END DO
981 : END DO
982 111 : WRITE (output_unit, '(1X,79("*"),/)')
983 : END IF
984 224 : IF (ASSOCIATED(restarted_infos)) THEN
985 222 : DEALLOCATE (restarted_infos)
986 : END IF
987 224 : 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 : ! **************************************************************************************************
998 274 : 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 274 : check_loc = check_restart(input_file, restart_file, TRIM(path))
1010 274 : skip_other_checks = PRESENT(check)
1011 274 : IF (skip_other_checks) check_loc = check
1012 274 : 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 134 : CALL section_vals_val_get(input_file, TRIM(path)//"%TYPE", i_val=input_type)
1016 134 : CALL section_vals_val_get(restart_file, TRIM(path)//"%TYPE", i_val=restart_type)
1017 :
1018 134 : IF (input_type == do_thermo_same_as_part) THEN
1019 18 : CALL section_vals_val_get(input_file, "MOTION%MD%THERMOSTAT%TYPE", i_val=input_type)
1020 : END IF
1021 :
1022 134 : IF (skip_other_checks) THEN
1023 20 : input_region = do_region_global
1024 20 : restart_region = do_region_global
1025 : ELSE
1026 : ! Also the regions must be the same..
1027 114 : CALL section_vals_val_get(input_file, TRIM(path)//"%REGION", i_val=input_region)
1028 114 : CALL section_vals_val_get(restart_file, TRIM(path)//"%REGION", i_val=restart_region)
1029 : END IF
1030 :
1031 134 : IF ((input_type == restart_type) .AND. (input_region == restart_region)) THEN
1032 110 : SELECT CASE (input_type)
1033 : CASE (do_thermo_nose)
1034 110 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%NOSE%COORD")
1035 110 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%NOSE%COORD", section)
1036 :
1037 110 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%NOSE%VELOCITY")
1038 110 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%NOSE%VELOCITY", section)
1039 :
1040 110 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%NOSE%MASS")
1041 110 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%NOSE%MASS", section)
1042 :
1043 110 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%NOSE%FORCE")
1044 110 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%NOSE%FORCE", section)
1045 : CASE (do_thermo_csvr)
1046 22 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%CSVR%THERMOSTAT_ENERGY")
1047 22 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%CSVR%THERMOSTAT_ENERGY", section)
1048 22 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%CSVR%RNG_INIT")
1049 22 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%CSVR%RNG_INIT", section)
1050 : CASE (do_thermo_gle)
1051 2 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%GLE%THERMOSTAT_ENERGY")
1052 2 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%GLE%THERMOSTAT_ENERGY", section)
1053 2 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%GLE%RNG_INIT")
1054 2 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%GLE%RNG_INIT", section)
1055 2 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%GLE%S")
1056 2 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%GLE%S", section)
1057 : CASE (do_thermo_al)
1058 0 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%AD_LANGEVIN%CHI")
1059 0 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%AD_LANGEVIN%CHI", section)
1060 0 : section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%AD_LANGEVIN%MASS")
1061 134 : CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%AD_LANGEVIN%MASS", section)
1062 : END SELECT
1063 : ELSE
1064 0 : 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 0 : "Thermostat will not be restarted! ")
1070 : END IF
1071 0 : 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 0 : "Thermostat will not be restarted! ")
1077 : END IF
1078 : END IF
1079 : END IF
1080 274 : 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 13836 : 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 4612 : CALL timeset(routineN, handle)
1102 4612 : NULLIFY (work_section)
1103 4612 : work_section => section_vals_get_subs_vals(input_file, TRIM(tag_section))
1104 4612 : CALL section_vals_get(work_section, explicit=explicit1)
1105 4612 : work_section => section_vals_get_subs_vals(restart_file, TRIM(tag_section))
1106 4612 : CALL section_vals_get(work_section, explicit=explicit2)
1107 :
1108 4612 : do_restart = explicit1 .AND. explicit2
1109 4612 : CALL timestop(handle)
1110 4612 : 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 7292 : 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 1823 : CALL timeset(routineN, handle)
1130 :
1131 1823 : NULLIFY (work_section)
1132 1823 : section_to_delete => section_vals_get_subs_vals(input_file, "EXT_RESTART")
1133 1823 : CALL section_vals_remove_values(section_to_delete)
1134 1823 : sections1 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
1135 1823 : CALL section_vals_get(sections1, n_repetition=nforce_eval1)
1136 :
1137 3756 : DO iforce_eval = 1, nforce_eval1
1138 1933 : section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", i_rep_section=iforce_eval)
1139 1933 : section_to_delete => section_vals_get_subs_vals(section1, "COORD")
1140 1933 : CALL section_vals_remove_values(section_to_delete)
1141 1933 : section_to_delete => section_vals_get_subs_vals(section1, "VELOCITY")
1142 3756 : CALL section_vals_remove_values(section_to_delete)
1143 : END DO
1144 :
1145 1823 : motion_section => section_vals_get_subs_vals(input_file, "MOTION")
1146 1823 : md_section => section_vals_get_subs_vals(motion_section, "MD")
1147 1823 : CALL section_vals_get(md_section, explicit=explicit1)
1148 1823 : IF (explicit1) THEN
1149 1763 : CALL section_vals_val_unset(md_section, "STEP_START_VAL")
1150 1763 : CALL section_vals_val_unset(md_section, "TIME_START_VAL")
1151 1763 : CALL section_vals_val_unset(md_section, "ECONS_START_VAL")
1152 : END IF
1153 1823 : work_section => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN")
1154 1823 : CALL section_vals_get(work_section, explicit=explicit1)
1155 1823 : IF (explicit1) THEN
1156 166 : CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%STEP_START_VAL")
1157 166 : CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%NHILLS_START_VAL")
1158 : END IF
1159 1823 : section_to_delete => section_vals_get_subs_vals(motion_section, "BAND%REPLICA")
1160 1823 : CALL section_vals_remove_values(section_to_delete)
1161 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "AVERAGES%RESTART_AVERAGES")
1162 1823 : CALL section_vals_remove_values(section_to_delete)
1163 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%COORD")
1164 1823 : CALL section_vals_remove_values(section_to_delete)
1165 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%VELOCITY")
1166 1823 : CALL section_vals_remove_values(section_to_delete)
1167 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%MASS")
1168 1823 : CALL section_vals_remove_values(section_to_delete)
1169 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%FORCE")
1170 1823 : CALL section_vals_remove_values(section_to_delete)
1171 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%MASS")
1172 1823 : CALL section_vals_remove_values(section_to_delete)
1173 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%VELOCITY")
1174 1823 : CALL section_vals_remove_values(section_to_delete)
1175 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%COORD")
1176 1823 : CALL section_vals_remove_values(section_to_delete)
1177 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%VELOCITY")
1178 1823 : CALL section_vals_remove_values(section_to_delete)
1179 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%MASS")
1180 1823 : CALL section_vals_remove_values(section_to_delete)
1181 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%FORCE")
1182 1823 : CALL section_vals_remove_values(section_to_delete)
1183 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%COORD")
1184 1823 : CALL section_vals_remove_values(section_to_delete)
1185 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%VELOCITY")
1186 1823 : CALL section_vals_remove_values(section_to_delete)
1187 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%MASS")
1188 1823 : CALL section_vals_remove_values(section_to_delete)
1189 1823 : section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%FORCE")
1190 1823 : CALL section_vals_remove_values(section_to_delete)
1191 : ! Constrained/Restrained section
1192 1823 : section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%FIX_ATOM_RESTART")
1193 1823 : CALL section_vals_remove_values(section_to_delete)
1194 1823 : section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%COLVAR_RESTART")
1195 1823 : CALL section_vals_remove_values(section_to_delete)
1196 : ! Free energies restarts
1197 1823 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
1198 1823 : CALL section_vals_remove_values(section_to_delete)
1199 1823 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
1200 1823 : CALL section_vals_remove_values(section_to_delete)
1201 1823 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
1202 1823 : CALL section_vals_remove_values(section_to_delete)
1203 1823 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
1204 1823 : CALL section_vals_remove_values(section_to_delete)
1205 1823 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
1206 1823 : CALL section_vals_remove_values(section_to_delete)
1207 1823 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
1208 1823 : CALL section_vals_remove_values(section_to_delete)
1209 1823 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
1210 1823 : CALL section_vals_remove_values(section_to_delete)
1211 1823 : section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
1212 1823 : CALL section_vals_remove_values(section_to_delete)
1213 1823 : CALL timestop(handle)
1214 1823 : 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 448 : 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 224 : CALL timeset(routineN, handle)
1232 224 : NULLIFY (keyword, section)
1233 224 : CALL section_vals_get(r_section, section=section)
1234 224 : CALL section_vals_val_get(r_section, "RESTART_DEFAULT", l_val=restart_default)
1235 9184 : DO ik = -1, section%n_keywords
1236 8960 : keyword => section%keywords(ik)%keyword
1237 9184 : IF (ASSOCIATED(keyword)) THEN
1238 8512 : IF (keyword%type_of_var == logical_t .AND. keyword%names(1) (1:8) == "RESTART_") THEN
1239 7840 : IF (TRIM(keyword%names(1)) == "RESTART_DEFAULT") CYCLE
1240 7616 : CALL section_vals_val_get(r_section, keyword%names(1), n_rep_val=nval)
1241 7616 : IF (nval == 0) THEN
1242 : ! User didn't specify any value, use the value of the RESTART_DEFAULT keyword..
1243 6608 : 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 224 : CALL timestop(handle)
1249 :
1250 224 : END SUBROUTINE handle_defaults_restart
1251 :
1252 : END MODULE input_cp2k_check
|
