(git:34ef472)
input_cp2k_check.F
Go to the documentation of this file.
1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief checks the input and perform some automatic "magic" on it
10 !> \par History
11 !> 01.2006 created [fawzi]
12 !> \author fawzi
13 ! **************************************************************************************************
14 MODULE input_cp2k_check
15  USE cp_log_handling, ONLY: cp_to_string
16  USE cp_parser_types, ONLY: cp_parser_type,&
17  parser_create,&
18  parser_release
19  USE cp_units, ONLY: cp_unit_set_create,&
20  cp_unit_set_release,&
21  cp_unit_set_type
22  USE input_constants, ONLY: &
23  do_region_global, do_thermo_al, do_thermo_csvr, do_thermo_gle, do_thermo_nose, &
24  do_thermo_same_as_part, negf_run, npt_f_ensemble, npt_i_ensemble, npt_ia_ensemble, &
25  vdw_nl_lmkll, xc_funct_b3lyp, xc_funct_beefvdw, xc_funct_blyp, xc_funct_bp, &
26  xc_funct_hcth120, xc_funct_no_shortcut, xc_funct_olyp, xc_funct_pade, xc_funct_pbe, &
27  xc_funct_pbe0, xc_funct_tpss, xc_funct_xwpbe, xc_none, xc_vdw_fun_nonloc
28  USE input_keyword_types, ONLY: keyword_type
29  USE input_parsing, ONLY: section_vals_parse
30  USE input_section_types, ONLY: &
31  section_type, section_vals_create, section_vals_get, section_vals_get_subs_vals, &
32  section_vals_get_subs_vals2, section_vals_get_subs_vals3, section_vals_release, &
33  section_vals_remove_values, section_vals_set_subs_vals, section_vals_type, &
34  section_vals_val_get, section_vals_val_set, section_vals_val_unset
35  USE input_val_types, ONLY: logical_t
36  USE kinds, ONLY: default_path_length,&
37  default_string_length,&
38  dp
39  USE memory_utilities, ONLY: reallocate
40  USE message_passing, ONLY: mp_para_env_type
41  USE xc_input_constants, ONLY: do_vwn5
42 #include "./base/base_uses.f90"
43 
44  IMPLICIT NONE
45  PRIVATE
46 
47  LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
48  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_check'
49 
50  PUBLIC :: check_cp2k_input, xc_functionals_expand, remove_restart_info
51 
52 CONTAINS
53 
54 ! **************************************************************************************************
55 !> \brief performs further checks on an input that parsed successfully
56 !> \param input_declaration ...
57 !> \param input_file the parsed input
58 !> \param para_env ...
59 !> \param output_unit ...
60 !> \author fawzi
61 !> \note
62 !> at the moment does nothing
63 ! **************************************************************************************************
64  SUBROUTINE check_cp2k_input(input_declaration, input_file, para_env, output_unit)
65  TYPE(section_type), POINTER :: input_declaration
66  TYPE(section_vals_type), POINTER :: input_file
67  TYPE(mp_para_env_type), POINTER :: para_env
68  INTEGER, INTENT(IN), OPTIONAL :: output_unit
69 
70  CHARACTER(len=*), PARAMETER :: routinen = 'check_cp2k_input'
71 
72  INTEGER :: handle, iforce_eval, nforce_eval, &
73  run_type
74  LOGICAL :: explicit, explicit_embed, explicit_mix
75  TYPE(section_vals_type), POINTER :: section, section1, section2, section3, &
76  section4, sections
77 
78  CALL timeset(routinen, handle)
79  cpassert(ASSOCIATED(input_file))
80  cpassert(input_file%ref_count > 0)
81  ! ext_restart
82  IF (PRESENT(output_unit)) &
83  CALL handle_ext_restart(input_declaration, input_file, para_env, output_unit)
84 
85  ! checks on force_eval section
86  sections => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
87  CALL section_vals_get(sections, n_repetition=nforce_eval)
88 
89  ! multiple force_eval only if present RESPA, or MIXED or EMBED calculation is performed
90  section2 => section_vals_get_subs_vals(input_file, "MOTION%MD%RESPA")
91  CALL section_vals_get(section2, explicit=explicit)
92  DO iforce_eval = 1, nforce_eval
93  section3 => section_vals_get_subs_vals(sections, "MIXED", &
94  i_rep_section=iforce_eval)
95  CALL section_vals_get(section3, explicit=explicit_mix)
96  IF (explicit_mix) EXIT
97  END DO
98  DO iforce_eval = 1, nforce_eval
99  section4 => section_vals_get_subs_vals(sections, "EMBED", &
100  i_rep_section=iforce_eval)
101  CALL section_vals_get(section4, explicit=explicit_embed)
102  IF (explicit_embed) EXIT
103  END DO
104  ! also allow multiple force_eval for NEGF run
105  CALL section_vals_val_get(input_file, "GLOBAL%RUN_TYPE", i_val=run_type)
106 
107  IF (((explicit .AND. (nforce_eval == 1)) .OR. (.NOT. explicit .AND. (nforce_eval > 1))) .AND. run_type /= negf_run) THEN
108  IF ((explicit_mix .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_mix .AND. (nforce_eval > 1))) THEN
109  IF ((explicit_embed .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_embed .AND. (nforce_eval > 1))) THEN
110  CALL cp_abort(__location__, &
111  "Error multiple force_env without RESPA or MIXED or EMBED, or RESPA with one single "// &
112  "or MIXED with only two force_env section.")
113  END IF
114  END IF
115  END IF
116  DO iforce_eval = 1, nforce_eval
117  section => section_vals_get_subs_vals3(sections, "DFT", i_rep_section=iforce_eval)
118  ! xc: expand and fix default for tddfpt
119  section1 => section_vals_get_subs_vals(section, "XC")
120  section2 => section_vals_get_subs_vals(section, "XC%XC_FUNCTIONAL")
121  CALL xc_functionals_expand(section2, section1)
122  section1 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL")
123  section2 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL%XC_FUNCTIONAL")
124  CALL xc_functionals_expand(section2, section1)
125  section1 => section_vals_get_subs_vals(section, "TDDFPT%XC")
126  section2 => section_vals_get_subs_vals(section, "TDDFPT%XC%XC_FUNCTIONAL")
127  CALL section_vals_get(section2, explicit=explicit)
128  IF (explicit) THEN
129  CALL xc_functionals_expand(section2, section1)
130  ELSE
131  section2 => section_vals_get_subs_vals(section, "XC%XC_FUNCTIONAL")
132  CALL section_vals_set_subs_vals(section, "TDDFPT%XC%XC_FUNCTIONAL", section2)
133  END IF
134  END DO
135 
136  CALL timestop(handle)
137  END SUBROUTINE check_cp2k_input
138 
139 ! **************************************************************************************************
140 !> \brief expand a shortcutted functional section
141 !> \param functionals the functional section to expand
142 !> \param xc_section ...
143 !> \author fawzi
144 ! **************************************************************************************************
145  SUBROUTINE xc_functionals_expand(functionals, xc_section)
146  TYPE(section_vals_type), POINTER :: functionals, xc_section
147 
148  CHARACTER(LEN=512) :: wrn_msg
149  INTEGER :: ifun, nfun, shortcut
150  TYPE(section_vals_type), POINTER :: xc_fun
151 
152  CALL section_vals_val_get(functionals, "_SECTION_PARAMETERS_", &
153  i_val=shortcut)
154 
155  ifun = 0
156  nfun = 0
157  DO
158  ifun = ifun + 1
159  xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
160  IF (.NOT. ASSOCIATED(xc_fun)) EXIT
161  nfun = nfun + 1
162  END DO
163 !
164  IF (shortcut /= xc_funct_no_shortcut .AND. shortcut /= xc_none .AND. nfun > 0) THEN
165  WRITE (wrn_msg, '(A)') "User requested a shortcut while defining an explicit XC functional. "// &
166  "This is not recommended as it could lead to spurious behaviour. Please check input parameters."
167  cpwarn(wrn_msg)
168  END IF
169 
170  SELECT CASE (shortcut)
171  CASE (xc_funct_no_shortcut, xc_none)
172  ! nothing to expand
173  CASE (xc_funct_pbe0)
174  CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
175  l_val=.true.)
176  CALL section_vals_val_set(functionals, "PBE%SCALE_X", &
177  r_val=0.75_dp)
178  CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
179  r_val=1.0_dp)
180  ! Hartree Fock Exact Exchange
181  CALL section_vals_val_set(xc_section, "HF%FRACTION", &
182  r_val=0.25_dp)
183  CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
184  i_val=xc_funct_no_shortcut)
185  CASE (xc_funct_beefvdw)
186  CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", & !40% PBEc
187  l_val=.true.)
188  CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
189  r_val=0.3998335231_dp)
190  CALL section_vals_val_set(functionals, "PBE%SCALE_X", & !no PBEx
191  r_val=0.0000000000_dp)
192 
193  !PW92 correlation functional from libxc is required.
194  !The cp2k-native PW92 gives disagreeing results (in the 0.01E_H
195  !decimal) and yields inconsistent forces in a DEBUG run.
196  !(rk, 6.3.2014)
197  CALL section_vals_val_set(functionals, "LDA_C_PW%_SECTION_PARAMETERS_", & !60%LDA
198  l_val=.true.)
199  CALL section_vals_val_set(functionals, "LDA_C_PW%SCALE", &
200  r_val=0.6001664769_dp)
201 
202  CALL section_vals_val_set(functionals, "BEEF%_SECTION_PARAMETERS_", & !BEEF exchange
203  l_val=.true.)
204 
205  !NONLOCAL, LMKLL.
206  CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%DISPERSION_FUNCTIONAL", &
207  i_val=xc_vdw_fun_nonloc)
208  CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%NON_LOCAL%TYPE", &
209  i_val=vdw_nl_lmkll)
210  CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
211  i_val=xc_funct_no_shortcut)
212  CASE (xc_funct_b3lyp)
213  CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
214  l_val=.true.)
215  CALL section_vals_val_set(functionals, "BECKE88%SCALE_X", &
216  r_val=0.72_dp)
217  CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
218  l_val=.true.)
219  CALL section_vals_val_set(functionals, "LYP%SCALE_C", &
220  r_val=0.81_dp)
221  CALL section_vals_val_set(functionals, "VWN%_SECTION_PARAMETERS_", &
222  l_val=.true.)
223  CALL section_vals_val_set(functionals, "VWN%FUNCTIONAL_TYPE", &
224  i_val=do_vwn5)
225  CALL section_vals_val_set(functionals, "VWN%SCALE_C", &
226  r_val=0.19_dp)
227  CALL section_vals_val_set(functionals, "XALPHA%_SECTION_PARAMETERS_", &
228  l_val=.true.)
229  CALL section_vals_val_set(functionals, "XALPHA%SCALE_X", &
230  r_val=0.08_dp)
231  ! Hartree Fock Exact Exchange
232  CALL section_vals_val_set(xc_section, "HF%FRACTION", &
233  r_val=0.20_dp)
234  CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
235  i_val=xc_funct_no_shortcut)
236  CASE (xc_funct_blyp)
237  CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
238  l_val=.true.)
239  CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
240  l_val=.true.)
241  CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
242  i_val=xc_funct_no_shortcut)
243  CASE (xc_funct_bp)
244  CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
245  l_val=.true.)
246  CALL section_vals_val_set(functionals, "P86C%_SECTION_PARAMETERS_", &
247  l_val=.true.)
248  CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
249  i_val=xc_funct_no_shortcut)
250  CASE (xc_funct_pade)
251  CALL section_vals_val_set(functionals, "PADE%_SECTION_PARAMETERS_", &
252  l_val=.true.)
253  CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
254  i_val=xc_funct_no_shortcut)
255  CASE (xc_funct_pbe)
256  CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
257  l_val=.true.)
258  CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
259  i_val=xc_funct_no_shortcut)
260  CASE (xc_funct_xwpbe)
261  CALL section_vals_val_set(functionals, "XWPBE%_SECTION_PARAMETERS_", &
262  l_val=.true.)
263  CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
264  i_val=xc_funct_no_shortcut)
265  CASE (xc_funct_tpss)
266  CALL section_vals_val_set(functionals, "TPSS%_SECTION_PARAMETERS_", &
267  l_val=.true.)
268  CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
269  i_val=xc_funct_no_shortcut)
270  CASE (xc_funct_olyp)
271  CALL section_vals_val_set(functionals, "OPTX%_SECTION_PARAMETERS_", &
272  l_val=.true.)
273  CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
274  l_val=.true.)
275  CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
276  i_val=xc_funct_no_shortcut)
277  CASE (xc_funct_hcth120)
278  CALL section_vals_val_set(functionals, "HCTH%_SECTION_PARAMETERS_", &
279  l_val=.true.)
280  CALL section_vals_val_set(functionals, "HCTH%PARAMETER_SET", &
281  i_val=120)
282  CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
283  i_val=xc_funct_no_shortcut)
284  CASE default
285  cpabort("unknown shortcut "//trim(adjustl(cp_to_string(shortcut))))
286  END SELECT
287  END SUBROUTINE xc_functionals_expand
288 
289 ! **************************************************************************************************
290 !> \brief Replaces the requested sections in the input with those found
291 !> in the external restart (EXT_RESTART%RESTART_FILE_NAME).
292 !> \param input_declaration ...
293 !> \param input_file the input file to initialize
294 !> \param para_env ...
295 !> \param output_unit ...
296 !> \author fawzi
297 ! **************************************************************************************************
298  SUBROUTINE handle_ext_restart(input_declaration, input_file, para_env, output_unit)
299  TYPE(section_type), POINTER :: input_declaration
300  TYPE(section_vals_type), POINTER :: input_file
301  TYPE(mp_para_env_type), POINTER :: para_env
302  INTEGER, INTENT(IN) :: output_unit
303 
304  CHARACTER(len=*), PARAMETER :: routinen = 'handle_ext_restart'
305 
306  CHARACTER(default_path_length) :: r_file_path
307  INTEGER :: handle
308  TYPE(section_vals_type), POINTER :: r_section
309 
310  CALL timeset(routinen, handle)
311  ! Handle restart file
312  r_section => section_vals_get_subs_vals(input_file, "EXT_RESTART")
313  CALL section_vals_val_get(r_section, "RESTART_FILE_NAME", c_val=r_file_path)
314 
315  IF (r_file_path /= " ") THEN
316  block
317  CHARACTER(default_path_length) :: binary_restart_file
318  CHARACTER(default_string_length) :: path
319  CHARACTER(LEN=default_string_length), &
320  DIMENSION(:), POINTER :: restarted_infos
321  INTEGER :: ensemble, i_rep_val, &
322  iforce_eval, myi, n_rep_val, &
323  nforce_eval1, nforce_eval2
324  INTEGER, DIMENSION(:), POINTER :: ivec, iwalkers_status, iwork, &
325  rwalkers_status
326  LOGICAL :: bsse_check, check, explicit1, explicit2, &
327  flag, flag2, qmmm_check, subsys_check
328  REAL(kind=dp) :: myt
329  REAL(kind=dp), DIMENSION(:), POINTER :: vec, work
330  TYPE(section_vals_type), POINTER :: rep_sections, restart_file, &
331  section, section1, section2, &
332  sections1, sections2
333 
334  NULLIFY (restarted_infos, iwalkers_status, rwalkers_status, vec, ivec, work, iwork)
335  CALL section_vals_val_get(r_section, "BINARY_RESTART_FILE_NAME", c_val=binary_restart_file)
336 
337  block
338  TYPE(cp_parser_type) :: cpparser
339  TYPE(cp_unit_set_type) :: default_units
340  ! parse the input
341  NULLIFY (restart_file)
342  CALL section_vals_create(restart_file, input_declaration)
343  CALL parser_create(cpparser, file_name=r_file_path, para_env=para_env)
344  CALL cp_unit_set_create(default_units, "OUTPUT")
345  CALL section_vals_parse(restart_file, cpparser, root_section=.false., &
346  default_units=default_units)
347  CALL cp_unit_set_release(default_units)
348  CALL parser_release(cpparser)
349  END block
350 
351  ! Restart and input files same number of force_env sections
352  sections1 => section_vals_get_subs_vals(restart_file, "FORCE_EVAL")
353  CALL section_vals_get(sections1, n_repetition=nforce_eval1)
354  sections2 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
355  CALL section_vals_get(sections2, n_repetition=nforce_eval2)
356  IF (nforce_eval1 /= nforce_eval2) THEN
357  cpabort("Restart and input file MUST have the number of force_env sections")
358  END IF
359  ! Handle default restarts
360  CALL handle_defaults_restart(r_section)
361 
362  ! Real restart of force_evals
363  DO iforce_eval = 1, nforce_eval1
364  section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", &
365  i_rep_section=iforce_eval)
366  section2 => section_vals_get_subs_vals3(sections2, "SUBSYS", &
367  i_rep_section=iforce_eval)
368  ! Some care needs to be handled when treating multiple force_eval
369  ! Both subsys need to be consistently associated or not
370  ! Mixed stuff will be rejected for safety reason..
371  subsys_check = (ASSOCIATED(section1) .EQV. ASSOCIATED(section2))
372  IF (subsys_check) THEN
373  IF (ASSOCIATED(section1)) THEN
374  CALL section_vals_val_get(r_section, "RESTART_CELL", l_val=flag)
375  IF (flag) THEN
376  section => section_vals_get_subs_vals(section1, "CELL")
377  CALL section_vals_set_subs_vals(section2, "CELL", section)
378  CALL set_restart_info("CELL", restarted_infos)
379  END IF
380 
381  CALL section_vals_val_get(r_section, "RESTART_POS", l_val=flag)
382  IF (flag) THEN
383  section => section_vals_get_subs_vals(section1, "COORD")
384  CALL section_vals_set_subs_vals(section2, "COORD", section)
385  CALL set_restart_info("COORDINATES", restarted_infos)
386  ! Copy over also the information on the multiple_unit_cell
387  CALL section_vals_val_get(section1, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals=ivec)
388  ALLOCATE (iwork(3))
389  iwork = ivec
390  CALL section_vals_val_set(section2, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals_ptr=iwork)
391  END IF
392 
393  CALL section_vals_val_get(r_section, "RESTART_RANDOMG", l_val=flag)
394  IF (flag) THEN
395  section => section_vals_get_subs_vals(section1, "RNG_INIT")
396  CALL section_vals_set_subs_vals(section2, "RNG_INIT", section)
397  CALL set_restart_info("RANDOM NUMBER GENERATOR", restarted_infos)
398  END IF
399 
400  CALL section_vals_val_get(r_section, "RESTART_VEL", l_val=flag)
401  IF (flag) THEN
402  section => section_vals_get_subs_vals(section1, "VELOCITY")
403  CALL section_vals_set_subs_vals(section2, "VELOCITY", section)
404  CALL set_restart_info("VELOCITIES", restarted_infos)
405  END IF
406 
407  ! Core-Shell information "restarted" only when strictly necessary
408  CALL section_vals_val_get(r_section, "RESTART_SHELL_POS", l_val=flag)
409  IF (flag) THEN
410  section => section_vals_get_subs_vals(section1, "SHELL_COORD")
411  CALL section_vals_set_subs_vals(section2, "SHELL_COORD", section)
412  IF (check_restart(section1, section2, "SHELL_COORD")) &
413  CALL set_restart_info("SHELL COORDINATES", restarted_infos)
414  END IF
415  CALL section_vals_val_get(r_section, "RESTART_CORE_POS", l_val=flag)
416  IF (flag) THEN
417  section => section_vals_get_subs_vals(section1, "CORE_COORD")
418  CALL section_vals_set_subs_vals(section2, "CORE_COORD", section)
419  IF (check_restart(section1, section2, "CORE_COORD")) &
420  CALL set_restart_info("CORE COORDINATES", restarted_infos)
421  END IF
422  CALL section_vals_val_get(r_section, "RESTART_SHELL_VELOCITY", l_val=flag)
423  IF (flag) THEN
424  section => section_vals_get_subs_vals(section1, "SHELL_VELOCITY")
425  CALL section_vals_set_subs_vals(section2, "SHELL_VELOCITY", section)
426  IF (check_restart(section1, section2, "SHELL_VELOCITY")) &
427  CALL set_restart_info("SHELL VELOCITIES", restarted_infos)
428  END IF
429  CALL section_vals_val_get(r_section, "RESTART_CORE_VELOCITY", l_val=flag)
430  IF (flag) THEN
431  section => section_vals_get_subs_vals(section1, "CORE_VELOCITY")
432  CALL section_vals_set_subs_vals(section2, "CORE_VELOCITY", section)
433  IF (check_restart(section1, section2, "CORE_VELOCITY")) &
434  CALL set_restart_info("CORE VELOCITIES", restarted_infos)
435  END IF
436  END IF
437  ELSE
438  CALL cp_abort(__location__, &
439  "Error while reading the restart file. Two force_eval have incompatible"// &
440  " subsys.One of them has an allocated subsys while the other has not! Check your"// &
441  " input file or whether the restart file is compatible with the input!")
442  END IF
443  ! QMMM restarts
444  CALL section_vals_val_get(r_section, "RESTART_QMMM", l_val=flag)
445  section1 => section_vals_get_subs_vals3(sections1, "QMMM", i_rep_section=iforce_eval)
446  section2 => section_vals_get_subs_vals3(sections2, "QMMM", i_rep_section=iforce_eval)
447  CALL section_vals_get(section1, explicit=explicit1)
448  CALL section_vals_get(section2, explicit=explicit2)
449  qmmm_check = (explicit1 .AND. explicit2)
450  IF (flag .AND. qmmm_check) THEN
451  CALL set_restart_info("QMMM TRANSLATION VECTOR", restarted_infos)
452  CALL section_vals_val_get(section1, "INITIAL_TRANSLATION_VECTOR", r_vals=vec)
453  ALLOCATE (work(3))
454  work = vec
455  CALL section_vals_val_set(section2, "INITIAL_TRANSLATION_VECTOR", r_vals_ptr=work)
456  END IF
457  ! BSSE restarts
458  CALL section_vals_val_get(r_section, "RESTART_BSSE", l_val=flag)
459  section1 => section_vals_get_subs_vals3(sections1, "BSSE", i_rep_section=iforce_eval)
460  section2 => section_vals_get_subs_vals3(sections2, "BSSE", i_rep_section=iforce_eval)
461  CALL section_vals_get(section1, explicit=explicit1)
462  CALL section_vals_get(section2, explicit=explicit2)
463  bsse_check = (explicit1 .AND. explicit2)
464  IF (flag .AND. bsse_check) THEN
465  section => section_vals_get_subs_vals(section1, "FRAGMENT_ENERGIES")
466  CALL section_vals_set_subs_vals(section2, "FRAGMENT_ENERGIES", section)
467  CALL set_restart_info("BSSE FRAGMENT ENERGIES", restarted_infos)
468  END IF
469  END DO
470 
471  CALL section_vals_val_get(r_section, "RESTART_COUNTERS", l_val=flag)
472  IF (flag) THEN
473  IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
474  CALL section_vals_val_get(restart_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
475  CALL section_vals_val_set(input_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
476  CALL section_vals_val_get(restart_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
477  CALL section_vals_val_set(input_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
478  CALL section_vals_val_get(restart_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
479  CALL section_vals_val_set(input_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
480  CALL set_restart_info("MD COUNTERS", restarted_infos)
481  END IF
482  !
483  IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
484  ! GEO_OPT
485  CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
486  CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
487  CALL set_restart_info("GEO_OPT COUNTERS", restarted_infos)
488  ! ROT_OPT
489  IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT")) THEN
490  CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
491  i_val=myi)
492  CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
493  i_val=myi)
494  CALL set_restart_info("ROT_OPT COUNTERS", restarted_infos)
495  END IF
496  END IF
497  !
498  IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
499  ! CELL_OPT
500  CALL section_vals_val_get(restart_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
501  CALL section_vals_val_set(input_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
502  CALL set_restart_info("CELL_OPT COUNTERS", restarted_infos)
503  END IF
504  !
505  IF (check_restart(input_file, restart_file, "OPTIMIZE_INPUT")) THEN
506  CALL section_vals_val_get(restart_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
507  CALL section_vals_val_set(input_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
508  CALL set_restart_info("OPTIMIZE_INPUT ITERATION NUMBER", restarted_infos)
509  END IF
510  !
511  IF (check_restart(input_file, restart_file, "MOTION%PINT")) THEN
512  ! PINT
513  CALL section_vals_val_get(restart_file, "MOTION%PINT%ITERATION", i_val=myi)
514  CALL section_vals_val_set(input_file, "MOTION%PINT%ITERATION", i_val=myi)
515  CALL set_restart_info("PINT ITERATION NUMBER", restarted_infos)
516  END IF
517  !
518  CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag2)
519  IF (flag2 .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
520  CALL section_vals_val_get(restart_file, &
521  "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
522  CALL section_vals_val_set(input_file, &
523  "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
524  CALL section_vals_val_get(restart_file, &
525  "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
526  CALL section_vals_val_set(input_file, &
527  "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
528  !RG Adaptive hills
529  CALL section_vals_val_get(restart_file, &
530  "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
531  CALL section_vals_val_set(input_file, &
532  "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
533  CALL section_vals_val_get(restart_file, &
534  "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
535  CALL section_vals_val_set(input_file, &
536  "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
537  !RG Adaptive hills
538  CALL set_restart_info("METADYNAMIC COUNTERS", restarted_infos)
539  END IF
540  END IF
541 
542  CALL section_vals_val_get(r_section, "RESTART_AVERAGES", l_val=flag)
543  IF (flag) THEN
544  IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
545  rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES")
546  CALL section_vals_set_subs_vals(input_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES", rep_sections)
547  CALL set_restart_info("MD AVERAGES", restarted_infos)
548  END IF
549  END IF
550 
551  CALL section_vals_val_get(r_section, "RESTART_BAND", l_val=flag)
552  IF (flag .AND. check_restart(input_file, restart_file, "MOTION%BAND")) THEN
553  rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%BAND%REPLICA")
554  CALL section_vals_set_subs_vals(input_file, "MOTION%BAND%REPLICA", rep_sections)
555  CALL set_restart_info("BAND CALCULATION", restarted_infos)
556  END IF
557 
558  CALL section_vals_val_get(r_section, "RESTART_OPTIMIZE_INPUT_VARIABLES", l_val=flag)
559  IF (flag .AND. check_restart(input_file, restart_file, "OPTIMIZE_INPUT%VARIABLE")) THEN
560  rep_sections => section_vals_get_subs_vals(restart_file, "OPTIMIZE_INPUT%VARIABLE")
561  CALL section_vals_set_subs_vals(input_file, "OPTIMIZE_INPUT%VARIABLE", rep_sections)
562  CALL set_restart_info("OPTIMIZE_INPUT: VARIABLES", restarted_infos)
563  END IF
564 
565  CALL section_vals_val_get(r_section, "RESTART_BAROSTAT", l_val=flag)
566  IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")) THEN
567  section => section_vals_get_subs_vals(restart_file, &
568  "MOTION%MD%BAROSTAT%MASS")
569  CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%MASS", &
570  section)
571  section => section_vals_get_subs_vals(restart_file, &
572  "MOTION%MD%BAROSTAT%VELOCITY")
573  CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%VELOCITY", &
574  section)
575  CALL set_restart_info("BAROSTAT", restarted_infos)
576  END IF
577 
578  flag = check_restart(input_file, restart_file, "MOTION%MD")
579  IF (flag) THEN
580  CALL section_vals_val_get(input_file, "MOTION%MD%ENSEMBLE", i_val=ensemble)
581  IF (ensemble == npt_i_ensemble .OR. ensemble == npt_f_ensemble .OR. ensemble == npt_ia_ensemble) THEN
582  CALL section_vals_val_get(r_section, "RESTART_BAROSTAT_THERMOSTAT", l_val=flag)
583  check = check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")
584  CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%BAROSTAT%THERMOSTAT", &
585  check=check)
586  IF (flag .AND. check) CALL set_restart_info("THERMOSTAT OF BAROSTAT", restarted_infos)
587  END IF
588  END IF
589 
590  check = check_restart(input_file, restart_file, "MOTION%MD%SHELL")
591  IF (check) THEN
592  CALL section_vals_val_get(r_section, "RESTART_SHELL_THERMOSTAT", l_val=flag)
593  CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%SHELL%THERMOSTAT")
594  CALL set_restart_info("SHELL THERMOSTAT", restarted_infos)
595  END IF
596 
597  CALL section_vals_val_get(r_section, "RESTART_THERMOSTAT", l_val=flag)
598  CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%THERMOSTAT")
599  IF (flag) CALL set_restart_info("PARTICLE THERMOSTAT", restarted_infos)
600 
601  CALL section_vals_val_get(r_section, "RESTART_CONSTRAINT", l_val=flag)
602  IF (flag .AND. check_restart(input_file, restart_file, "MOTION%CONSTRAINT")) THEN
603  section => section_vals_get_subs_vals(restart_file, "MOTION%CONSTRAINT")
604  CALL section_vals_set_subs_vals(input_file, "MOTION%CONSTRAINT", section)
605  CALL set_restart_info("CONSTRAINTS/RESTRAINTS", restarted_infos)
606  END IF
607 
608  CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag)
609  IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
610  section => section_vals_get_subs_vals(restart_file, &
611  "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
612  CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS", &
613  section)
614  section => section_vals_get_subs_vals(restart_file, &
615  "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
616  CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE", &
617  section)
618  section => section_vals_get_subs_vals(restart_file, &
619  "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
620  CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT", &
621  section)
622  section => section_vals_get_subs_vals(restart_file, &
623  "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
624  CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT", &
625  section)
626  ! Extended Lagrangian
627  section => section_vals_get_subs_vals(restart_file, &
628  "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
629  CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0", &
630  section)
631  section => section_vals_get_subs_vals(restart_file, &
632  "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
633  CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP", &
634  section)
635  section => section_vals_get_subs_vals(restart_file, &
636  "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
637  CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS", &
638  section)
639  section => section_vals_get_subs_vals(restart_file, &
640  "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
641  CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS", &
642  section)
643  CALL set_restart_info("METADYNAMICS", restarted_infos)
644  END IF
645 
646  CALL section_vals_val_get(r_section, "RESTART_TEMPERATURE_ANNEALING", l_val=flag)
647  IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD")) THEN
648  CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE_ANNEALING", r_val=myt, explicit=explicit1)
649  IF ((.NOT. explicit1) .OR. (abs(1._dp - myt) <= 1.e-10_dp)) THEN
650  CALL cp_warn(__location__, &
651  "I'm about to override the input temperature "// &
652  "with the temperature found in external restart "// &
653  "but TEMPERATURE_ANNEALING isn't explicitly given or it is set to 1.")
654  END IF
655  CALL section_vals_val_get(restart_file, "MOTION%MD%TEMPERATURE", r_val=myt, explicit=explicit1)
656  IF (explicit1) THEN
657  CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE", r_val=myt)
658  ELSE
659  CALL cp_warn(__location__, &
660  "I'm not going to override the input temperature "// &
661  "since the temperature isn't explicitly given in the external restart.")
662  END IF
663  END IF
664 
665  CALL section_vals_val_get(r_section, "RESTART_WALKERS", l_val=flag)
666  IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS")) THEN
667  CALL section_vals_val_get(restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
668  i_vals=rwalkers_status)
669  ALLOCATE (iwalkers_status(SIZE(rwalkers_status)))
670  iwalkers_status = rwalkers_status
671  CALL section_vals_val_set(input_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
672  i_vals_ptr=iwalkers_status)
673  CALL set_restart_info("WALKERS INFO", restarted_infos)
674  END IF
675 
676  CALL section_vals_val_get(r_section, "RESTART_DIMER", l_val=flag)
677  IF (flag .AND. check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER")) THEN
678  section => section_vals_get_subs_vals(restart_file, &
679  "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR")
680  CALL section_vals_set_subs_vals(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR", &
681  section)
682  CALL set_restart_info("DIMER TRANSITION STATE SEARCH", restarted_infos)
683  END IF
684 
685  CALL section_vals_val_get(r_section, "CUSTOM_PATH", n_rep_val=n_rep_val)
686  DO i_rep_val = 1, n_rep_val
687  CALL section_vals_val_get(r_section, "CUSTOM_PATH", i_rep_val=i_rep_val, c_val=path)
688  IF (path /= " ") THEN
689  section => section_vals_get_subs_vals(restart_file, path)
690  CALL section_vals_set_subs_vals(input_file, path, section)
691  CALL set_restart_info("USER RESTART: "//trim(path), restarted_infos)
692  END IF
693  END DO
694 
695  CALL section_vals_val_get(r_section, "RESTART_RTP", l_val=flag)
696  ! IF(flag.AND.check_restart(input_file, restart_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")) THEN
697  IF (flag) THEN
698  section => section_vals_get_subs_vals(restart_file, &
699  "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
700  CALL section_vals_val_get(section, "INITIAL_WFN", i_val=myi)
701  CALL section_vals_val_set(input_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION%INITIAL_WFN", &
702  i_val=myi)
703  CALL set_restart_info("REAL TIME PROPAGATION", restarted_infos)
704  END IF
705 
706  ! PIMD
707  CALL section_vals_val_get(r_section, "RESTART_PINT_POS", l_val=flag)
708  IF (flag) THEN
709  section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%COORD")
710  CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%COORD", section)
711  CALL set_restart_info("PINT BEAD POSITIONS", restarted_infos)
712  END IF
713  CALL section_vals_val_get(r_section, "RESTART_PINT_VEL", l_val=flag)
714  IF (flag) THEN
715  section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%VELOCITY")
716  CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%VELOCITY", section)
717  CALL set_restart_info("PINT BEAD VELOCITIES", restarted_infos)
718  END IF
719  CALL section_vals_val_get(r_section, "RESTART_PINT_NOSE", l_val=flag)
720  IF (flag) THEN
721  section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%COORD")
722  CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%COORD", section)
723  section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%VELOCITY")
724  CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%VELOCITY", section)
725  CALL set_restart_info("PINT NOSE THERMOSTAT", restarted_infos)
726  END IF
727  CALL section_vals_val_get(r_section, "RESTART_PINT_GLE", l_val=flag)
728  IF (flag) THEN
729  section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%GLE")
730  CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%GLE", section)
731  CALL set_restart_info("PINT GLE THERMOSTAT", restarted_infos)
732  END IF
733 
734  ! PIMC
735  !
736  CALL section_vals_val_get(r_section, "RESTART_HELIUM_POS", l_val=flag)
737  IF (flag) THEN
738  CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
739  explicit=explicit1)
740  IF (.NOT. explicit1) THEN
741  CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
742  CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
743  END IF
744  section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%COORD")
745  CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%COORD", section)
746  CALL set_restart_info("HELIUM BEAD POSITIONS", restarted_infos)
747  END IF
748  !
749  CALL section_vals_val_get(r_section, "RESTART_HELIUM_PERMUTATION", l_val=flag)
750  IF (flag) THEN
751  CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
752  explicit=explicit1)
753  IF (.NOT. explicit1) THEN
754  CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
755  CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
756  END IF
757  section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%PERM")
758  CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%PERM", section)
759  CALL set_restart_info("HELIUM PERMUTATION STATE", restarted_infos)
760  END IF
761  !
762  CALL section_vals_val_get(r_section, "RESTART_HELIUM_FORCE", l_val=flag)
763  IF (flag) THEN
764  CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
765  explicit=explicit1)
766  IF (.NOT. explicit1) THEN
767  CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
768  CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
769  END IF
770  section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%FORCE")
771  CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%FORCE", section)
772  CALL set_restart_info("HELIUM FORCES ON SOLUTE", restarted_infos)
773  END IF
774  !
775  CALL section_vals_val_get(r_section, "RESTART_HELIUM_RNG", l_val=flag)
776  IF (flag) THEN
777  CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
778  explicit=explicit1)
779  IF (.NOT. explicit1) THEN
780  CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
781  CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
782  END IF
783  section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RNG_STATE")
784  CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RNG_STATE", section)
785  CALL set_restart_info("HELIUM RNG STATE", restarted_infos)
786  END IF
787  !
788  !
789  CALL section_vals_val_get(r_section, "RESTART_HELIUM_DENSITIES", l_val=flag)
790  IF (flag) THEN
791  CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
792  explicit=explicit1)
793  IF (.NOT. explicit1) THEN
794  CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
795  CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
796  END IF
797  section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RHO")
798  CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RHO", section)
799  CALL set_restart_info("HELIUM DENSITIES", restarted_infos)
800  END IF
801  !
802  CALL section_vals_val_set(r_section, "RESTART_FILE_NAME", c_val=" ")
803  CALL section_vals_release(restart_file)
804  CALL release_restart_info(restarted_infos, r_file_path, binary_restart_file, &
805  output_unit)
806  END block
807  END IF
808  CALL timestop(handle)
809  END SUBROUTINE handle_ext_restart
810 
811 ! **************************************************************************************************
812 !> \brief store information on the restarted quantities
813 !> \param label ...
814 !> \param restarted_infos ...
815 !> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
816 ! **************************************************************************************************
817  SUBROUTINE set_restart_info(label, restarted_infos)
818 
819  CHARACTER(LEN=*), INTENT(IN) :: label
820  CHARACTER(LEN=default_string_length), &
821  DIMENSION(:), POINTER :: restarted_infos
822 
823  INTEGER :: isize
824 
825  isize = 0
826  IF (ASSOCIATED(restarted_infos)) isize = SIZE(restarted_infos)
827  isize = isize + 1
828  CALL reallocate(restarted_infos, 1, isize)
829  restarted_infos(isize) = trim(label)
830 
831  END SUBROUTINE set_restart_info
832 
833 ! **************************************************************************************************
834 !> \brief dumps on output the information on the information effectively restarted
835 !> \param restarted_infos ...
836 !> \param r_file_path ...
837 !> \param binary_restart_file ...
838 !> \param output_unit ...
839 !> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
840 ! **************************************************************************************************
841  SUBROUTINE release_restart_info(restarted_infos, r_file_path, &
842  binary_restart_file, output_unit)
843  CHARACTER(LEN=default_string_length), &
844  DIMENSION(:), POINTER :: restarted_infos
845  CHARACTER(LEN=*), INTENT(IN) :: r_file_path, binary_restart_file
846  INTEGER, INTENT(IN) :: output_unit
847 
848  INTEGER :: i, j
849 
850  IF (output_unit > 0 .AND. ASSOCIATED(restarted_infos)) THEN
851  WRITE (output_unit, '(1X,79("*"))')
852  WRITE (output_unit, '(1X,"*",T30,A,T80,"*")') " RESTART INFORMATION "
853  WRITE (output_unit, '(1X,79("*"))')
854  WRITE (output_unit, '(1X,"*",T80,"*")')
855  i = 1
856  WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " RESTART FILE NAME: ", &
857  r_file_path(53*(i - 1) + 1:53*i)
858  DO i = 2, ceiling(real(len_trim(r_file_path), kind=dp)/53.0_dp)
859  WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') r_file_path(53*(i - 1) + 1:53*i)
860  END DO
861  IF (len_trim(binary_restart_file) > 0) THEN
862  i = 1
863  WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') " BINARY RESTART FILE: ", &
864  binary_restart_file(53*(i - 1) + 1:53*i)
865  DO i = 2, ceiling(real(len_trim(binary_restart_file), kind=dp)/53.0_dp)
866  WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') binary_restart_file(53*(i - 1) + 1:53*i)
867  END DO
868  END IF
869  WRITE (output_unit, '(1X,"*",T80,"*")')
870  WRITE (output_unit, '(1X,"*", A,T80,"*")') " RESTARTED QUANTITIES: "
871  DO j = 1, SIZE(restarted_infos)
872  DO i = 1, ceiling(real(len_trim(restarted_infos(j)), kind=dp)/53.0_dp)
873  WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') restarted_infos(j) (53*(i - 1) + 1:53*i)
874  END DO
875  END DO
876  WRITE (output_unit, '(1X,79("*"),/)')
877  END IF
878  IF (ASSOCIATED(restarted_infos)) THEN
879  DEALLOCATE (restarted_infos)
880  END IF
881  END SUBROUTINE release_restart_info
882 
883 ! **************************************************************************************************
884 !> \brief Possibly restart thermostats information
885 !> \param flag ...
886 !> \param input_file the input file to initialize
887 !> \param restart_file ...
888 !> \param path ...
889 !> \param check ...
890 !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
891 ! **************************************************************************************************
892  SUBROUTINE restart_thermostat(flag, input_file, restart_file, path, check)
893  LOGICAL, INTENT(IN) :: flag
894  TYPE(section_vals_type), POINTER :: input_file, restart_file
895  CHARACTER(LEN=*), INTENT(IN) :: path
896  LOGICAL, INTENT(IN), OPTIONAL :: check
897 
898  INTEGER :: input_region, input_type, &
899  restart_region, restart_type
900  LOGICAL :: check_loc, skip_other_checks
901  TYPE(section_vals_type), POINTER :: section
902 
903  check_loc = check_restart(input_file, restart_file, trim(path))
904  skip_other_checks = PRESENT(check)
905  IF (skip_other_checks) check_loc = check
906  IF (flag .AND. check_loc) THEN
907  ! Let's check if the thermostat type is different otherwise it does not make any
908  ! sense to do any kind of restart
909  CALL section_vals_val_get(input_file, trim(path)//"%TYPE", i_val=input_type)
910  CALL section_vals_val_get(restart_file, trim(path)//"%TYPE", i_val=restart_type)
911 
912  IF (input_type == do_thermo_same_as_part) THEN
913  CALL section_vals_val_get(input_file, "MOTION%MD%THERMOSTAT%TYPE", i_val=input_type)
914  END IF
915 
916  IF (skip_other_checks) THEN
917  input_region = do_region_global
918  restart_region = do_region_global
919  ELSE
920  ! Also the regions must be the same..
921  CALL section_vals_val_get(input_file, trim(path)//"%REGION", i_val=input_region)
922  CALL section_vals_val_get(restart_file, trim(path)//"%REGION", i_val=restart_region)
923  END IF
924 
925  IF ((input_type == restart_type) .AND. (input_region == restart_region)) THEN
926  SELECT CASE (input_type)
927  CASE (do_thermo_nose)
928  section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%COORD")
929  CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%COORD", section)
930 
931  section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%VELOCITY")
932  CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%VELOCITY", section)
933 
934  section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%MASS")
935  CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%MASS", section)
936 
937  section => section_vals_get_subs_vals(restart_file, trim(path)//"%NOSE%FORCE")
938  CALL section_vals_set_subs_vals(input_file, trim(path)//"%NOSE%FORCE", section)
939  CASE (do_thermo_csvr)
940  section => section_vals_get_subs_vals(restart_file, trim(path)//"%CSVR%THERMOSTAT_ENERGY")
941  CALL section_vals_set_subs_vals(input_file, trim(path)//"%CSVR%THERMOSTAT_ENERGY", section)
942  section => section_vals_get_subs_vals(restart_file, trim(path)//"%CSVR%RNG_INIT")
943  CALL section_vals_set_subs_vals(input_file, trim(path)//"%CSVR%RNG_INIT", section)
944  CASE (do_thermo_gle)
945  section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%THERMOSTAT_ENERGY")
946  CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%THERMOSTAT_ENERGY", section)
947  section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%RNG_INIT")
948  CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%RNG_INIT", section)
949  section => section_vals_get_subs_vals(restart_file, trim(path)//"%GLE%S")
950  CALL section_vals_set_subs_vals(input_file, trim(path)//"%GLE%S", section)
951  CASE (do_thermo_al)
952  section => section_vals_get_subs_vals(restart_file, trim(path)//"%AD_LANGEVIN%CHI")
953  CALL section_vals_set_subs_vals(input_file, trim(path)//"%AD_LANGEVIN%CHI", section)
954  section => section_vals_get_subs_vals(restart_file, trim(path)//"%AD_LANGEVIN%MASS")
955  CALL section_vals_set_subs_vals(input_file, trim(path)//"%AD_LANGEVIN%MASS", section)
956  END SELECT
957  ELSE
958  IF (input_type /= restart_type) &
959  CALL cp_warn(__location__, &
960  "Requested to restart thermostat: "//trim(path)//". The thermostat "// &
961  "specified in the input file and the information present in the restart "// &
962  "file do not match the same type of thermostat! Restarting is not possible! "// &
963  "Thermostat will not be restarted! ")
964  IF (input_region /= restart_region) &
965  CALL cp_warn(__location__, &
966  "Requested to restart thermostat: "//trim(path)//". The thermostat "// &
967  "specified in the input file and the information present in the restart "// &
968  "file do not match the same type of REGION! Restarting is not possible! "// &
969  "Thermostat will not be restarted! ")
970  END IF
971  END IF
972  END SUBROUTINE restart_thermostat
973 
974 ! **************************************************************************************************
975 !> \brief Checks if there are the proper conditions to do a restart
976 !> \param input_file the input file to initialize
977 !> \param restart_file ...
978 !> \param tag_section ...
979 !> \return ...
980 !> \author teo
981 ! **************************************************************************************************
982  FUNCTION check_restart(input_file, restart_file, tag_section) RESULT(do_restart)
983  TYPE(section_vals_type), POINTER :: input_file, restart_file
984  CHARACTER(LEN=*), INTENT(IN) :: tag_section
985  LOGICAL :: do_restart
986 
987  CHARACTER(len=*), PARAMETER :: routinen = 'check_restart'
988 
989  INTEGER :: handle
990  LOGICAL :: explicit1, explicit2
991  TYPE(section_vals_type), POINTER :: work_section
992 
993  CALL timeset(routinen, handle)
994  NULLIFY (work_section)
995  work_section => section_vals_get_subs_vals(input_file, trim(tag_section))
996  CALL section_vals_get(work_section, explicit=explicit1)
997  work_section => section_vals_get_subs_vals(restart_file, trim(tag_section))
998  CALL section_vals_get(work_section, explicit=explicit2)
999 
1000  do_restart = explicit1 .AND. explicit2
1001  CALL timestop(handle)
1002  END FUNCTION check_restart
1003 
1004 ! **************************************************************************************************
1005 !> \brief Removes section used to restart a calculation from an
1006 !> input file in memory
1007 !> \param input_file the input file to initialize
1008 !> \author teo
1009 ! **************************************************************************************************
1010  SUBROUTINE remove_restart_info(input_file)
1011  TYPE(section_vals_type), POINTER :: input_file
1012 
1013  CHARACTER(len=*), PARAMETER :: routinen = 'remove_restart_info'
1014 
1015  INTEGER :: handle, iforce_eval, nforce_eval1
1016  LOGICAL :: explicit1
1017  TYPE(section_vals_type), POINTER :: md_section, motion_section, section1, &
1018  section_to_delete, sections1, &
1019  work_section
1020 
1021  CALL timeset(routinen, handle)
1022 
1023  NULLIFY (work_section)
1024  section_to_delete => section_vals_get_subs_vals(input_file, "EXT_RESTART")
1025  CALL section_vals_remove_values(section_to_delete)
1026  sections1 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
1027  CALL section_vals_get(sections1, n_repetition=nforce_eval1)
1028 
1029  DO iforce_eval = 1, nforce_eval1
1030  section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", i_rep_section=iforce_eval)
1031  section_to_delete => section_vals_get_subs_vals(section1, "COORD")
1032  CALL section_vals_remove_values(section_to_delete)
1033  section_to_delete => section_vals_get_subs_vals(section1, "VELOCITY")
1034  CALL section_vals_remove_values(section_to_delete)
1035  END DO
1036 
1037  motion_section => section_vals_get_subs_vals(input_file, "MOTION")
1038  md_section => section_vals_get_subs_vals(motion_section, "MD")
1039  CALL section_vals_get(md_section, explicit=explicit1)
1040  IF (explicit1) THEN
1041  CALL section_vals_val_unset(md_section, "STEP_START_VAL")
1042  CALL section_vals_val_unset(md_section, "TIME_START_VAL")
1043  CALL section_vals_val_unset(md_section, "ECONS_START_VAL")
1044  END IF
1045  work_section => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN")
1046  CALL section_vals_get(work_section, explicit=explicit1)
1047  IF (explicit1) THEN
1048  CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%STEP_START_VAL")
1049  CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%NHILLS_START_VAL")
1050  END IF
1051  section_to_delete => section_vals_get_subs_vals(motion_section, "BAND%REPLICA")
1052  CALL section_vals_remove_values(section_to_delete)
1053  section_to_delete => section_vals_get_subs_vals(md_section, "AVERAGES%RESTART_AVERAGES")
1054  CALL section_vals_remove_values(section_to_delete)
1055  section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%COORD")
1056  CALL section_vals_remove_values(section_to_delete)
1057  section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%VELOCITY")
1058  CALL section_vals_remove_values(section_to_delete)
1059  section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%MASS")
1060  CALL section_vals_remove_values(section_to_delete)
1061  section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%FORCE")
1062  CALL section_vals_remove_values(section_to_delete)
1063  section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%MASS")
1064  CALL section_vals_remove_values(section_to_delete)
1065  section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%VELOCITY")
1066  CALL section_vals_remove_values(section_to_delete)
1067  section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%COORD")
1068  CALL section_vals_remove_values(section_to_delete)
1069  section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%VELOCITY")
1070  CALL section_vals_remove_values(section_to_delete)
1071  section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%MASS")
1072  CALL section_vals_remove_values(section_to_delete)
1073  section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%FORCE")
1074  CALL section_vals_remove_values(section_to_delete)
1075  section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%COORD")
1076  CALL section_vals_remove_values(section_to_delete)
1077  section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%VELOCITY")
1078  CALL section_vals_remove_values(section_to_delete)
1079  section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%MASS")
1080  CALL section_vals_remove_values(section_to_delete)
1081  section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%FORCE")
1082  CALL section_vals_remove_values(section_to_delete)
1083  ! Constrained/Restrained section
1084  section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%FIX_ATOM_RESTART")
1085  CALL section_vals_remove_values(section_to_delete)
1086  section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%COLVAR_RESTART")
1087  CALL section_vals_remove_values(section_to_delete)
1088  ! Free energies restarts
1089  section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
1090  CALL section_vals_remove_values(section_to_delete)
1091  section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
1092  CALL section_vals_remove_values(section_to_delete)
1093  section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
1094  CALL section_vals_remove_values(section_to_delete)
1095  section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
1096  CALL section_vals_remove_values(section_to_delete)
1097  section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
1098  CALL section_vals_remove_values(section_to_delete)
1099  section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
1100  CALL section_vals_remove_values(section_to_delete)
1101  section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
1102  CALL section_vals_remove_values(section_to_delete)
1103  section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
1104  CALL section_vals_remove_values(section_to_delete)
1105  CALL timestop(handle)
1106  END SUBROUTINE remove_restart_info
1107 
1108 ! **************************************************************************************************
1109 !> \brief This subroutine controls the defaults for the restartable quantities..
1110 !> \param r_section ...
1111 !> \author teo - University of Zurich - 09.2007 [tlaino]
1112 ! **************************************************************************************************
1113  SUBROUTINE handle_defaults_restart(r_section)
1114  TYPE(section_vals_type), POINTER :: r_section
1115 
1116  CHARACTER(len=*), PARAMETER :: routinen = 'handle_defaults_restart'
1117 
1118  INTEGER :: handle, ik, nval
1119  LOGICAL :: restart_default
1120  TYPE(keyword_type), POINTER :: keyword
1121  TYPE(section_type), POINTER :: section
1122 
1123  CALL timeset(routinen, handle)
1124  NULLIFY (keyword, section)
1125  CALL section_vals_get(r_section, section=section)
1126  CALL section_vals_val_get(r_section, "RESTART_DEFAULT", l_val=restart_default)
1127  DO ik = -1, section%n_keywords
1128  keyword => section%keywords(ik)%keyword
1129  IF (ASSOCIATED(keyword)) THEN
1130  IF (keyword%type_of_var == logical_t .AND. keyword%names(1) (1:8) == "RESTART_") THEN
1131  IF (trim(keyword%names(1)) == "RESTART_DEFAULT") cycle
1132  CALL section_vals_val_get(r_section, keyword%names(1), n_rep_val=nval)
1133  IF (nval == 0) THEN
1134  ! User didn't specify any value, use the value of the RESTART_DEFAULT keyword..
1135  CALL section_vals_val_set(r_section, keyword%names(1), l_val=restart_default)
1136  END IF
1137  END IF
1138  END IF
1139  END DO
1140  CALL timestop(handle)
1141 
1142  END SUBROUTINE handle_defaults_restart
1143 
1144 END MODULE input_cp2k_check
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition: cp_log_handling.F:41
cp_parser_types
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition: cp_parser_types.F:21
cp_parser_types::parser_release
subroutine, public parser_release(parser)
releases the parser
Definition: cp_parser_types.F:109
cp_parser_types::parser_create
subroutine, public parser_create(parser, file_name, unit_nr, para_env, end_section_label, separator_chars, comment_char, continuation_char, quote_char, section_char, parse_white_lines, initial_variables, apply_preprocessing)
Start a parser run. Initial variables allow to @SET stuff before opening the file.
Definition: cp_parser_types.F:147
cp_units
unit conversion facility
Definition: cp_units.F:30
cp_units::cp_unit_set_release
subroutine, public cp_unit_set_release(unit_set)
releases the given unit set
Definition: cp_units.F:1299
cp_units::cp_unit_set_create
subroutine, public cp_unit_set_create(unit_set, name)
initializes the given unit set
Definition: cp_units.F:1228
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::do_thermo_nose
integer, parameter, public do_thermo_nose
Definition: input_constants.F:110
input_constants::xc_funct_tpss
integer, parameter, public xc_funct_tpss
Definition: input_constants.F:551
input_constants::xc_funct_xwpbe
integer, parameter, public xc_funct_xwpbe
Definition: input_constants.F:551
input_constants::xc_funct_bp
integer, parameter, public xc_funct_bp
Definition: input_constants.F:551
input_constants::xc_funct_olyp
integer, parameter, public xc_funct_olyp
Definition: input_constants.F:551
input_constants::xc_funct_pbe
integer, parameter, public xc_funct_pbe
Definition: input_constants.F:551
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition: input_constants.F:551
input_constants::npt_i_ensemble
integer, parameter, public npt_i_ensemble
Definition: input_constants.F:95
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition: input_constants.F:592
input_constants::xc_funct_pbe0
integer, parameter, public xc_funct_pbe0
Definition: input_constants.F:551
input_constants::xc_funct_beefvdw
integer, parameter, public xc_funct_beefvdw
Definition: input_constants.F:551
input_constants::xc_funct_pade
integer, parameter, public xc_funct_pade
Definition: input_constants.F:551
input_constants::xc_funct_blyp
integer, parameter, public xc_funct_blyp
Definition: input_constants.F:551
input_constants::do_thermo_al
integer, parameter, public do_thermo_al
Definition: input_constants.F:110
input_constants::do_thermo_csvr
integer, parameter, public do_thermo_csvr
Definition: input_constants.F:110
input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition: input_constants.F:598
input_constants::do_thermo_gle
integer, parameter, public do_thermo_gle
Definition: input_constants.F:110
input_constants::npt_ia_ensemble
integer, parameter, public npt_ia_ensemble
Definition: input_constants.F:95
input_constants::npt_f_ensemble
integer, parameter, public npt_f_ensemble
Definition: input_constants.F:95
input_constants::do_region_global
integer, parameter, public do_region_global
Definition: input_constants.F:412
input_constants::negf_run
integer, parameter, public negf_run
Definition: input_constants.F:121
input_constants::xc_funct_b3lyp
integer, parameter, public xc_funct_b3lyp
Definition: input_constants.F:551
input_constants::xc_none
integer, parameter, public xc_none
Definition: input_constants.F:551
input_constants::xc_funct_hcth120
integer, parameter, public xc_funct_hcth120
Definition: input_constants.F:551
input_constants::do_thermo_same_as_part
integer, parameter, public do_thermo_same_as_part
Definition: input_constants.F:110
input_cp2k_check
checks the input and perform some automatic "magic" on it
Definition: input_cp2k_check.F:14
input_cp2k_check::check_cp2k_input
subroutine, public check_cp2k_input(input_declaration, input_file, para_env, output_unit)
performs further checks on an input that parsed successfully
Definition: input_cp2k_check.F:65
input_cp2k_check::remove_restart_info
subroutine, public remove_restart_info(input_file)
Removes section used to restart a calculation from an input file in memory.
Definition: input_cp2k_check.F:1011
input_cp2k_check::xc_functionals_expand
subroutine, public xc_functionals_expand(functionals, xc_section)
expand a shortcutted functional section
Definition: input_cp2k_check.F:146
input_keyword_types
represents keywords in an input
Definition: input_keyword_types.F:14
input_parsing
routines that parse the input
Definition: input_parsing.F:14
input_parsing::section_vals_parse
recursive subroutine, public section_vals_parse(section_vals, parser, default_units, root_section)
...
Definition: input_parsing.F:67
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_vals_val_unset
subroutine, public section_vals_val_unset(section_vals, keyword_name, i_rep_section, i_rep_val)
unsets (removes) the requested value (if it is a keyword repetitions removes the repetition,...
Definition: input_section_types.F:1347
input_section_types::section_vals_create
recursive subroutine, public section_vals_create(section_vals, section)
creates a object where to store the values of a section
Definition: input_section_types.F:601
input_section_types::section_vals_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition: input_section_types.F:1216
input_section_types::section_vals_get_subs_vals2
type(section_vals_type) function, pointer, public section_vals_get_subs_vals2(section_vals, i_section, i_rep_section)
returns the values of the n-th non default subsection (null if no such section exists (not so many no...
Definition: input_section_types.F:779
input_section_types::section_vals_remove_values
subroutine, public section_vals_remove_values(section_vals)
removes the values of a repetition of the section
Definition: input_section_types.F:889
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition: input_section_types.F:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition: input_section_types.F:697
input_section_types::section_vals_get_subs_vals3
type(section_vals_type) function, pointer, public section_vals_get_subs_vals3(section_vals, subsection_name, i_rep_section)
returns the values of the n-th non default subsection (null if no such section exists (not so many no...
Definition: input_section_types.F:817
input_section_types::section_vals_set_subs_vals
subroutine, public section_vals_set_subs_vals(section_vals, subsection_name, new_section_vals, i_rep_section)
replaces of the requested subsection with the one given
Definition: input_section_types.F:1679
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition: input_section_types.F:1040
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition: input_section_types.F:646
input_val_types
a wrapper for basic fortran types.
Definition: input_val_types.F:14
input_val_types::logical_t
integer, parameter, public logical_t
Definition: input_val_types.F:41
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition: kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition: kinds.F:58
memory_utilities
Utility routines for the memory handling.
Definition: memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
xc_input_constants
input constants for xc
Definition: xc_input_constants.F:10
xc_input_constants::do_vwn5
integer, parameter, public do_vwn5
Definition: xc_input_constants.F:30