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input_cp2k_thermostats.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> 10.2005 split input_cp2k into smaller modules [fawzi]
11!> \author teo & fawzi
12! **************************************************************************************************
13MODULE input_cp2k_thermostats
14 USE bibliography, ONLY: bussi2007,&
15 ceriotti2009,&
16 ceriotti2009b,&
17 jones2011,&
18 nose1984a,&
19 nose1984b
20 USE cp_output_handling, ONLY: cp_print_key_section_create,&
21 high_print_level,&
22 low_print_level
23 USE cp_units, ONLY: cp_unit_to_cp2k
24 USE input_constants, ONLY: &
25 do_constr_atomic, do_constr_molec, do_constr_none, do_region_defined, do_region_global, &
26 do_region_massive, do_region_molecule, do_region_none, do_region_thermal, do_thermo_al, &
27 do_thermo_csvr, do_thermo_gle, do_thermo_nose, do_thermo_same_as_part
28 USE input_cp2k_subsys, ONLY: create_rng_section
29 USE input_keyword_types, ONLY: keyword_create,&
30 keyword_release,&
31 keyword_type
32 USE input_section_types, ONLY: section_add_keyword,&
33 section_add_subsection,&
34 section_create,&
35 section_release,&
36 section_type
37 USE input_val_types, ONLY: char_t,&
38 integer_t,&
39 real_t
40 USE kinds, ONLY: dp
41 USE string_utilities, ONLY: s2a
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_thermostats'
49
50 PUBLIC :: create_thermostat_section, &
51 create_thermo_fast_section, &
52 create_thermo_slow_section, &
53 create_coord_section, &
54 create_region_section, &
55 create_velocity_section, &
56 create_mass_section, &
57 create_gle_section
58
59!***
60CONTAINS
61! **************************************************************************************************
62!> \brief Specifies parameter for thermostat for constant temperature ensembles
63!> \param section will contain the coeff section
64!> \param coupled_thermostat ...
65!> \author teo [tlaino] - University of Zurich - 09.2007
66! **************************************************************************************************
67 SUBROUTINE create_thermo_slow_section(section, coupled_thermostat)
68 TYPE(section_type), POINTER :: section
69 LOGICAL, INTENT(IN), OPTIONAL :: coupled_thermostat
70
71 LOGICAL :: my_coupled_thermostat
72 TYPE(keyword_type), POINTER :: keyword
73 TYPE(section_type), POINTER :: nose_section, region_section
74
75 cpassert(.NOT. ASSOCIATED(section))
76 my_coupled_thermostat = .false.
77 IF (PRESENT(coupled_thermostat)) my_coupled_thermostat = coupled_thermostat
78 NULLIFY (nose_section, region_section)
79
80 CALL section_create(section, __location__, name="THERMOSTAT_SLOW", &
81 description="Specify thermostat type and parameters controlling the thermostat.", &
82 n_keywords=1, n_subsections=0, repeats=.false.)
83 NULLIFY (keyword)
84
85 IF (.NOT. my_coupled_thermostat) THEN
86 CALL keyword_create(keyword, __location__, name="TYPE", &
87 description="Specify the thermostat used for the constant temperature ensembles.", &
88 usage="TYPE NOSE", &
89 default_i_val=do_thermo_nose, &
90 enum_c_vals=s2a("NOSE"), &
91 enum_i_vals=[do_thermo_nose], &
92 enum_desc=s2a("Uses only the Nose-Hoover thermostat."))
93 CALL section_add_keyword(section, keyword)
94 CALL keyword_release(keyword)
95
96 CALL keyword_create(keyword, __location__, name="REGION", &
97 description="Determines the defined region for slow thermostat", &
98 usage="REGION (GLOBAL||MOLECULE||MASSIVE||DEFINED||NONE)", &
99 enum_c_vals=s2a("GLOBAL", "MOLECULE", "MASSIVE", "DEFINED", "NONE"), &
100 enum_i_vals=[do_region_global, do_region_molecule, &
101 do_region_massive, do_region_defined, do_region_none], &
102 default_i_val=do_region_global)
103 CALL section_add_keyword(section, keyword)
104 CALL keyword_release(keyword)
105
106 CALL create_region_section(region_section, "slow thermostat")
107 CALL section_add_subsection(section, region_section)
108 CALL section_release(region_section)
109 ELSE
110 CALL keyword_create(keyword, __location__, name="TYPE", &
111 description="Specify the thermostat used for the constant temperature ensembles.", &
112 usage="thermostat NOSE", &
113 default_i_val=do_thermo_same_as_part, &
114 enum_c_vals=s2a("SAME_AS_PARTICLE", "NOSE", "CSVR"), &
115 enum_i_vals=[do_thermo_same_as_part, do_thermo_nose, do_thermo_csvr], &
116 enum_desc=s2a("Use the same kind of thermostat used for particles.", &
117 "Uses the Nose-Hoover thermostat.", &
118 "Uses the canonical sampling through velocity rescaling."))
119 CALL section_add_keyword(section, keyword)
120 CALL keyword_release(keyword)
121 END IF
122
123 CALL create_nose_section(nose_section)
124 CALL section_add_subsection(section, nose_section)
125 CALL section_release(nose_section)
126
127 ! Print Section
128! CALL create_print_section(subsection)
129! CALL section_add_subsection(section, subsection)
130! CALL section_release(subsection)
131
132 END SUBROUTINE create_thermo_slow_section
133
134! **************************************************************************************************
135!> \brief Specifies parameter for thermostat for constant temperature ensembles
136!> \param section will contain the coeff section
137!> \param coupled_thermostat ...
138!> \author teo [tlaino] - University of Zurich - 09.2007
139! **************************************************************************************************
140 SUBROUTINE create_thermo_fast_section(section, coupled_thermostat)
141 TYPE(section_type), POINTER :: section
142 LOGICAL, INTENT(IN), OPTIONAL :: coupled_thermostat
143
144 LOGICAL :: my_coupled_thermostat
145 TYPE(keyword_type), POINTER :: keyword
146 TYPE(section_type), POINTER :: nose_section, region_section
147
148 cpassert(.NOT. ASSOCIATED(section))
149 my_coupled_thermostat = .false.
150 IF (PRESENT(coupled_thermostat)) my_coupled_thermostat = coupled_thermostat
151 NULLIFY (nose_section, region_section)
152
153 CALL section_create(section, __location__, name="THERMOSTAT_FAST", &
154 description="Specify thermostat type and parameters controlling the thermostat.", &
155 n_keywords=1, n_subsections=0, repeats=.false.)
156 NULLIFY (keyword)
157
158 IF (.NOT. my_coupled_thermostat) THEN
159 CALL keyword_create(keyword, __location__, name="TYPE", &
160 description="Specify the thermostat used for the constant temperature ensembles.", &
161 usage="TYPE NOSE", &
162 default_i_val=do_thermo_nose, &
163 enum_c_vals=s2a("NOSE"), &
164 enum_i_vals=[do_thermo_nose], &
165 enum_desc=s2a("Uses only the Nose-Hoover thermostat."))
166 CALL section_add_keyword(section, keyword)
167 CALL keyword_release(keyword)
168
169 CALL keyword_create(keyword, __location__, name="REGION", &
170 description="Determines the defined region for fast thermostat", &
171 usage="REGION (GLOBAL||MOLECULE||MASSIVE||DEFINED||NONE)", &
172 enum_c_vals=s2a("GLOBAL", "MOLECULE", "MASSIVE", "DEFINED", "NONE"), &
173 enum_i_vals=[do_region_global, do_region_molecule, &
174 do_region_massive, do_region_defined, do_region_none], &
175 default_i_val=do_region_global)
176 CALL section_add_keyword(section, keyword)
177 CALL keyword_release(keyword)
178
179 CALL create_region_section(region_section, "fast thermostat")
180 CALL section_add_subsection(section, region_section)
181 CALL section_release(region_section)
182 ELSE
183 CALL keyword_create(keyword, __location__, name="TYPE", &
184 description="Specify the thermostat used for the constant temperature ensembles.", &
185 usage="thermostat NOSE", &
186 default_i_val=do_thermo_same_as_part, &
187 enum_c_vals=s2a("SAME_AS_PARTICLE", "NOSE", "CSVR"), &
188 enum_i_vals=[do_thermo_same_as_part, do_thermo_nose, do_thermo_csvr], &
189 enum_desc=s2a("Use the same kind of thermostat used for particles.", &
190 "Uses the Nose-Hoover thermostat.", &
191 "Uses the canonical sampling through velocity rescaling."))
192 CALL section_add_keyword(section, keyword)
193 CALL keyword_release(keyword)
194 END IF
195
196 CALL create_nose_section(nose_section)
197 CALL section_add_subsection(section, nose_section)
198 CALL section_release(nose_section)
199
200 ! Print Section
201! CALL create_print_section(subsection)
202! CALL section_add_subsection(section, subsection)
203! CALL section_release(subsection)
204
205 END SUBROUTINE create_thermo_fast_section
206
207! **************************************************************************************************
208!> \brief Specifies parameter for thermostat for constant temperature ensembles
209!> \param section will contain the coeff section
210!> \param coupled_thermostat ...
211!> \author teo [tlaino] - University of Zurich - 09.2007
212! **************************************************************************************************
213 SUBROUTINE create_thermostat_section(section, coupled_thermostat)
214 TYPE(section_type), POINTER :: section
215 LOGICAL, INTENT(IN), OPTIONAL :: coupled_thermostat
216
217 LOGICAL :: my_coupled_thermostat
218 TYPE(keyword_type), POINTER :: keyword
219 TYPE(section_type), POINTER :: al_section, csvr_section, gle_section, &
220 nose_section, region_section, &
221 subsection
222
223 cpassert(.NOT. ASSOCIATED(section))
224 my_coupled_thermostat = .false.
225 IF (PRESENT(coupled_thermostat)) my_coupled_thermostat = coupled_thermostat
226 NULLIFY (csvr_section, gle_section, al_section, nose_section, subsection, region_section)
227
228 CALL section_create(section, __location__, name="THERMOSTAT", &
229 description="Specify thermostat type and parameters controlling the thermostat.", &
230 n_keywords=1, n_subsections=0, repeats=.false.)
231 NULLIFY (keyword)
232
233 IF (.NOT. my_coupled_thermostat) THEN
234 CALL keyword_create(keyword, __location__, name="TYPE", &
235 description="Specify the thermostat used for the constant temperature ensembles.", &
236 usage="TYPE NOSE", &
237 default_i_val=do_thermo_nose, &
238 enum_c_vals=s2a("NOSE", "CSVR", "GLE", "AD_LANGEVIN"), &
239 enum_i_vals=[do_thermo_nose, &
240 do_thermo_csvr, do_thermo_gle, do_thermo_al], &
241 enum_desc=s2a("Uses the Nose-Hoover thermostat.", &
242 "Uses the canonical sampling through velocity rescaling.", &
243 "Uses GLE thermostat", &
244 "Uses adaptive-Langevin thermostat"))
245 CALL section_add_keyword(section, keyword)
246 CALL keyword_release(keyword)
247
248 CALL keyword_create(keyword, __location__, name="REGION", &
249 description="Determines the region each thermostat is attached to.", &
250 usage="REGION (GLOBAL|MOLECULE|MASSIVE|DEFINED|THERMAL|NONE)", &
251 enum_c_vals=s2a("GLOBAL", "MOLECULE", "MASSIVE", "DEFINED", "THERMAL", "NONE"), &
252 enum_i_vals=[do_region_global, do_region_molecule, do_region_massive, &
253 do_region_defined, do_region_thermal, do_region_none], &
254 enum_desc=s2a("Apply one thermostat to the whole system (default)", &
255 "Apply one thermostat to each molecule kind", &
256 "Apply one thermostat to each degree of freedom", &
257 "Apply one thermostat to each defined region from THERMOSTAT/DEFINE_REGION", &
258 "Apply one thermostat to each defined region from THERMAL_REGION/DEFINE_REGION", &
259 "No thermostat is applied"), &
260 default_i_val=do_region_global)
261 CALL section_add_keyword(section, keyword)
262 CALL keyword_release(keyword)
263
264 CALL create_region_section(region_section, "thermostat")
265 CALL section_add_subsection(section, region_section)
266 CALL section_release(region_section)
267 ELSE
268 CALL keyword_create(keyword, __location__, name="TYPE", &
269 description="Specify the thermostat used for the constant temperature ensembles.", &
270 usage="TYPE NOSE", &
271 default_i_val=do_thermo_same_as_part, &
272 enum_c_vals=s2a("SAME_AS_PARTICLE", "NOSE", "CSVR"), &
273 enum_i_vals=[do_thermo_same_as_part, do_thermo_nose, do_thermo_csvr], &
274 enum_desc=s2a("Use the same kind of thermostat used for particles.", &
275 "Uses the Nose-Hoover thermostat.", &
276 "Uses the canonical sampling through velocity rescaling."))
277 CALL section_add_keyword(section, keyword)
278 CALL keyword_release(keyword)
279 END IF
280
281 CALL create_nose_section(nose_section)
282 CALL section_add_subsection(section, nose_section)
283 CALL section_release(nose_section)
284
285 CALL create_csvr_section(csvr_section)
286 CALL section_add_subsection(section, csvr_section)
287 CALL section_release(csvr_section)
288
289 CALL create_gle_section(gle_section)
290 CALL section_add_subsection(section, gle_section)
291 CALL section_release(gle_section)
292
293 CALL create_al_section(al_section)
294 CALL section_add_subsection(section, al_section)
295 CALL section_release(al_section)
296
297 ! Print Section
298 CALL create_print_section(subsection)
299 CALL section_add_subsection(section, subsection)
300 CALL section_release(subsection)
301
302 END SUBROUTINE create_thermostat_section
303
304! **************************************************************************************************
305!> \brief Creates print section for thermostat section
306!> \param section ...
307!> \author teo [tlaino] - University of Zurich - 02.2008
308! **************************************************************************************************
309 SUBROUTINE create_print_section(section)
310 TYPE(section_type), POINTER :: section
311
312 TYPE(section_type), POINTER :: print_key
313
314 cpassert(.NOT. ASSOCIATED(section))
315 NULLIFY (print_key)
316 CALL section_create(section, __location__, name="PRINT", &
317 description="Collects all print_keys for thermostat", &
318 n_keywords=1, n_subsections=0, repeats=.false.)
319
320 CALL cp_print_key_section_create(print_key, __location__, "THERMOSTAT_INFO", &
321 description="Controls output information of the corresponding thermostat.", &
322 print_level=low_print_level, common_iter_levels=1, &
323 filename="__STD_OUT__")
324 CALL section_add_subsection(section, print_key)
325 CALL section_release(print_key)
326
327 CALL cp_print_key_section_create(print_key, __location__, "TEMPERATURE", &
328 description="Controls the output of the temperatures of the regions corresponding to "// &
329 "the present thermostat", &
330 print_level=high_print_level, common_iter_levels=1, &
331 filename="")
332 CALL section_add_subsection(section, print_key)
333 CALL section_release(print_key)
334
335 CALL cp_print_key_section_create(print_key, __location__, "ENERGY", &
336 description="Controls the output of kinetic energy, and potential energy "// &
337 "of the defined thermostat.", print_level=high_print_level, common_iter_levels=1, &
338 filename="")
339 CALL section_add_subsection(section, print_key)
340 CALL section_release(print_key)
341 END SUBROUTINE create_print_section
342
343! **************************************************************************************************
344!> \brief Creates a section to arbitrary define a region to thermostat
345!> \param section will contain the coeff section
346!> \param label ...
347!> \author teo
348! **************************************************************************************************
349 SUBROUTINE create_region_section(section, label)
350 TYPE(section_type), POINTER :: section
351 CHARACTER(LEN=*), INTENT(IN) :: label
352
353 TYPE(keyword_type), POINTER :: keyword
354
355 cpassert(.NOT. ASSOCIATED(section))
356
357 CALL section_create(section, __location__, name="DEFINE_REGION", &
358 description="This section provides the possibility to define arbitrary region "// &
359 "for the "//trim(label)//".", &
360 n_keywords=1, n_subsections=0, repeats=.true.)
361
362 NULLIFY (keyword)
363 CALL keyword_create(keyword, __location__, name="LIST", &
364 description="Specifies a list of atoms to thermostat.", &
365 usage="LIST {integer} {integer} .. {integer}", repeats=.true., &
366 n_var=-1, type_of_var=integer_t)
367 CALL section_add_keyword(section, keyword)
368 CALL keyword_release(keyword)
369
370 CALL keyword_create(keyword, __location__, name="MOLNAME", &
371 variants=["SEGNAME"], &
372 description="Specifies the name of the molecules to thermostat", &
373 usage="MOLNAME WAT MEOH", repeats=.true., &
374 n_var=-1, type_of_var=char_t)
375 CALL section_add_keyword(section, keyword)
376 CALL keyword_release(keyword)
377
378 CALL keyword_create(keyword, __location__, name="MM_SUBSYS", &
379 variants=["PROTEIN"], &
380 description="In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated", &
381 usage="MM_SUBSYS (NONE|ATOMIC|MOLECULAR)", &
382 enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
383 enum_i_vals=[do_constr_none, do_constr_atomic, do_constr_molec], &
384 enum_desc=s2a("Thermostat nothing", &
385 "Only the MM atoms itself", &
386 "The full molecule/residue that contains a MM atom"), &
387 default_i_val=do_constr_none, repeats=.false.)
388 CALL section_add_keyword(section, keyword)
389 CALL keyword_release(keyword)
390
391 CALL keyword_create(keyword, __location__, name="QM_SUBSYS", &
392 description="In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated", &
393 usage="QM_SUBSYS (NONE|ATOMIC|MOLECULAR)", &
394 enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
395 enum_desc=s2a("Thermostat nothing", &
396 "Only the QM atoms itself", &
397 "The full molecule/residue that contains a QM atom"), &
398 enum_i_vals=[do_constr_none, do_constr_atomic, do_constr_molec], &
399 default_i_val=do_constr_none, repeats=.false.)
400 CALL section_add_keyword(section, keyword)
401 CALL keyword_release(keyword)
402
403 END SUBROUTINE create_region_section
404
405! **************************************************************************************************
406!> \brief ...
407!> \param section will contain the ewald section
408!> \author gloria
409! **************************************************************************************************
410 SUBROUTINE create_nose_section(section)
411 TYPE(section_type), POINTER :: section
412
413 TYPE(keyword_type), POINTER :: keyword
414 TYPE(section_type), POINTER :: subsection
415
416 cpassert(.NOT. ASSOCIATED(section))
417 CALL section_create(section, __location__, name="nose", &
418 description="paramameters of the Nose Hoover thermostat chain", &
419 citations=[nose1984a, nose1984b])
420
421 NULLIFY (keyword, subsection)
422 CALL keyword_create(keyword, __location__, name="length", &
423 description="length of the Nose-Hoover chain", usage="length integer", &
424 default_i_val=3)
425 CALL section_add_keyword(section, keyword)
426 CALL keyword_release(keyword)
427
428 CALL keyword_create(keyword, __location__, name="Yoshida", &
429 description="order of the yoshida integrator used for the thermostat", &
430 usage="Yoshida integer", &
431 default_i_val=3)
432 CALL section_add_keyword(section, keyword)
433 CALL keyword_release(keyword)
434
435 CALL keyword_create(keyword, __location__, name="timecon", &
436 description="timeconstant of the thermostat chain", &
437 usage="timecon <REAL>", &
438 default_r_val=cp_unit_to_cp2k(1000.0_dp, "fs"), &
439 unit_str="fs")
440 CALL section_add_keyword(section, keyword)
441 CALL keyword_release(keyword)
442
443 CALL keyword_create(keyword, __location__, name="mts", &
444 variants=s2a("multiple_time_steps", "mult_t_steps"), &
445 description="number of multiple timesteps to be used for the NoseHoover chain", &
446 usage="mts integer", &
447 default_i_val=2)
448 CALL section_add_keyword(section, keyword)
449 CALL keyword_release(keyword)
450
451 CALL create_coord_section(subsection, "NOSE HOOVER")
452 CALL section_add_subsection(section, subsection)
453 CALL section_release(subsection)
454
455 CALL create_velocity_section(subsection, "NOSE HOOVER")
456 CALL section_add_subsection(section, subsection)
457 CALL section_release(subsection)
458
459 CALL create_mass_section(subsection, "NOSE HOOVER")
460 CALL section_add_subsection(section, subsection)
461 CALL section_release(subsection)
462
463 CALL create_force_section(subsection, "NOSE HOOVER")
464 CALL section_add_subsection(section, subsection)
465 CALL section_release(subsection)
466
467 END SUBROUTINE create_nose_section
468
469! **************************************************************************************************
470!> \brief ...
471!> \param section ...
472!> \param
473!> \author
474! **************************************************************************************************
475 SUBROUTINE create_gle_section(section)
476 TYPE(section_type), POINTER :: section
477
478 TYPE(keyword_type), POINTER :: keyword
479 TYPE(section_type), POINTER :: subsection
480
481 cpassert(.NOT. ASSOCIATED(section))
482 CALL section_create(section, __location__, name="GLE", &
483 description="paramameters of the gle thermostat. This section can be generated "// &
484 "from <https://gle4md.org/index.html?page=matrix>.", &
485 citations=[ceriotti2009, ceriotti2009b])
486
487 NULLIFY (keyword, subsection)
488
489 CALL keyword_create(keyword, __location__, name="NDIM", &
490 description="Size of the gle matrix", usage="NDIM 6", &
491 default_i_val=5)
492 CALL section_add_keyword(section, keyword)
493 CALL keyword_release(keyword)
494
495 CALL keyword_create(keyword, __location__, name="A_SCALE", &
496 description="scaling factor for matrix A (for generic matrix A, depends "// &
497 "on the characteristic frequency of the system).", usage="A_SCALE 0.5", &
498 default_r_val=cp_unit_to_cp2k(1.0_dp, "ps^-1"), unit_str="ps^-1")
499 CALL section_add_keyword(section, keyword)
500 CALL keyword_release(keyword)
501
502 CALL keyword_create(keyword, __location__, name="A_LIST", &
503 description="A matrix The defaults give optimal sampling for most "// &
504 "cristalline and liquid compounds. Generated with the parameters set kv_4-4.a "// &
505 "centered on w_0=40 cm^-1.", usage="A_LIST real real real", &
506 type_of_var=real_t, unit_str="internal_cp2k", &
507 n_var=-1, repeats=.true.)
508! default_r_vals=(/ &
509! 1.859575861256e+2_dp, 2.726385349840e-1_dp, 1.152610045461e+1_dp, -3.641457826260e+1_dp, 2.317337581602e+2_dp, &
510! -2.780952471206e-1_dp, 8.595159180871e-5_dp, 7.218904801765e-1_dp, -1.984453934386e-1_dp, 4.240925758342e-1_dp, &
511! -1.482580813121e+1_dp, -7.218904801765e-1_dp, 1.359090212128e+0_dp, 5.149889628035e+0_dp, -9.994926845099e+0_dp, &
512! -1.037218912688e+1_dp, 1.984453934386e-1_dp, -5.149889628035e+0_dp, 2.666191089117e+1_dp, 1.150771549531e+1_dp, &
513! 2.180134636042e+2_dp, -4.240925758342e-1_dp, 9.994926845099e+0_dp, -1.150771549531e+1_dp, 3.095839456559e+2_dp /), &
514 CALL section_add_keyword(section, keyword)
515 CALL keyword_release(keyword)
516
517 CALL keyword_create(keyword, __location__, name="C_LIST", &
518 description="C matrix", usage="C_LIST real real real", &
519 unit_str="K_e", &
520 type_of_var=real_t, n_var=-1, repeats=.true.)
521 CALL section_add_keyword(section, keyword)
522 CALL keyword_release(keyword)
523
524 CALL create_thermo_energy_section(subsection)
525 CALL section_add_subsection(section, subsection)
526 CALL section_release(subsection)
527
528 CALL create_rng_section(subsection)
529 CALL section_add_subsection(section, subsection)
530 CALL section_release(subsection)
531
532 CALL create_gles_section(subsection)
533 CALL section_add_subsection(section, subsection)
534 CALL section_release(subsection)
535
536 END SUBROUTINE create_gle_section
537
538! **************************************************************************************************
539!> \brief Creates the gles section
540!> \param section the section to create
541!> \author teo
542! **************************************************************************************************
543 SUBROUTINE create_gles_section(section)
544 TYPE(section_type), POINTER :: section
545
546 TYPE(keyword_type), POINTER :: keyword
547
548 cpassert(.NOT. ASSOCIATED(section))
549 CALL section_create(section, __location__, name="s", &
550 description="The s variable for GLE used for restart", &
551 n_keywords=1, n_subsections=0, repeats=.false.)
552 NULLIFY (keyword)
553
554 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
555 description="Specify s variable for GLE thermostat ", repeats=.false., &
556 usage="{Real} ...", type_of_var=real_t, n_var=-1)
557 CALL section_add_keyword(section, keyword)
558 CALL keyword_release(keyword)
559
560 END SUBROUTINE create_gles_section
561
562! **************************************************************************************************
563!> \brief ...
564!> \param section will contain the ewald section
565!> \author teo [tlaino] - University of Zurich - 09.2007
566! **************************************************************************************************
567 SUBROUTINE create_csvr_section(section)
568 TYPE(section_type), POINTER :: section
569
570 TYPE(keyword_type), POINTER :: keyword
571 TYPE(section_type), POINTER :: subsection
572
573 cpassert(.NOT. ASSOCIATED(section))
574 CALL section_create(section, __location__, name="csvr", &
575 description="Parameters of the canonical sampling through velocity rescaling thermostat.", &
576 citations=[bussi2007])
577
578 NULLIFY (keyword, subsection)
579
580 CALL keyword_create(keyword, __location__, name="timecon", &
581 description="Time constant of the CSVR thermostat. A small time "// &
582 "constant will result in strong thermostatting (useful for "// &
583 "initial equilibrations) and a large time constant would be adequate "// &
584 "to get weak thermostatting in production runs.", &
585 usage="timecon <REAL>", &
586 default_r_val=cp_unit_to_cp2k(1000.0_dp, "fs"), &
587 unit_str="fs")
588 CALL section_add_keyword(section, keyword)
589 CALL keyword_release(keyword)
590
591 CALL create_thermo_energy_section(subsection)
592 CALL section_add_subsection(section, subsection)
593 CALL section_release(subsection)
594
595 CALL create_rng_section(subsection)
596 CALL section_add_subsection(section, subsection)
597 CALL section_release(subsection)
598
599 END SUBROUTINE create_csvr_section
600
601! **************************************************************************************************
602!> \brief ...
603!> \param section will contain the adaptive langevin section
604!> \author Noam [bernstei]
605! **************************************************************************************************
606 SUBROUTINE create_al_section(section)
607 TYPE(section_type), POINTER :: section
608
609 TYPE(keyword_type), POINTER :: keyword
610 TYPE(section_type), POINTER :: subsection
611
612 cpassert(.NOT. ASSOCIATED(section))
613 CALL section_create(section, __location__, name="ad_langevin", &
614 description="Parameters of the adaptive-Langevin thermostat."// &
615 " Known to work with NVT ensemble, but not tested with"// &
616 " other ensembles. Also tested with FIXED_ATOMS constraints, but"// &
617 " may not work with other constraints (restraints should be OK, but"// &
618 " haven't been well tested)", &
619 citations=[jones2011])
620
621 NULLIFY (keyword, subsection)
622
623 CALL keyword_create(keyword, __location__, name="timecon_nh", &
624 description="Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time "// &
625 "constant will result in strong thermostatting (useful for "// &
626 "initial equilibrations) and a large time constant would be adequate "// &
627 "to get weak thermostatting in production runs.", &
628 usage="timecon_nh <REAL>", &
629 default_r_val=cp_unit_to_cp2k(1000.0_dp, "fs"), &
630 unit_str="fs")
631 CALL section_add_keyword(section, keyword)
632 CALL keyword_release(keyword)
633
634 CALL keyword_create(keyword, __location__, name="timecon_langevin", &
635 description="Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time "// &
636 "constant will result in strong thermostatting (useful for "// &
637 "initial equilibrations) and a large time constant would be adequate "// &
638 "to get weak thermostatting in production runs.", &
639 usage="timecon_langevin <REAL>", &
640 default_r_val=cp_unit_to_cp2k(1000.0_dp, "fs"), &
641 unit_str="fs")
642 CALL section_add_keyword(section, keyword)
643 CALL keyword_release(keyword)
644
645 CALL create_thermo_chi_mass_section(subsection, "CHI")
646 CALL section_add_subsection(section, subsection)
647 CALL section_release(subsection)
648
649 CALL create_thermo_chi_mass_section(subsection, "MASS")
650 CALL section_add_subsection(section, subsection)
651 CALL section_release(subsection)
652
653 END SUBROUTINE create_al_section
654
655! **************************************************************************************************
656!> \brief Creates the thermostat chi restarting section
657!> \param section the section to create
658!> \param sec_name ...
659!> \author teo
660! **************************************************************************************************
661 SUBROUTINE create_thermo_chi_mass_section(section, sec_name)
662 TYPE(section_type), POINTER :: section
663 CHARACTER(len=*) :: sec_name
664
665 TYPE(keyword_type), POINTER :: keyword
666
667 cpassert(.NOT. ASSOCIATED(section))
668 CALL section_create(section, __location__, name=trim(sec_name), &
669 description="Information to initialize the Ad-Langevin thermostat DOF "//trim(sec_name), &
670 n_keywords=1, n_subsections=0, repeats=.false.)
671 NULLIFY (keyword)
672
673 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
674 description="Specify an initial thermostat DOF "//trim(sec_name)// &
675 " for Ad-Langevin thermostat.", repeats=.true., &
676 unit_str="fs^-1", type_of_var=real_t)
677 CALL section_add_keyword(section, keyword)
678 CALL keyword_release(keyword)
679
680 END SUBROUTINE create_thermo_chi_mass_section
681
682! **************************************************************************************************
683!> \brief Creates the thermostat energy restarting section
684!> \param section the section to create
685!> \author teo
686! **************************************************************************************************
687 SUBROUTINE create_thermo_energy_section(section)
688 TYPE(section_type), POINTER :: section
689
690 TYPE(keyword_type), POINTER :: keyword
691
692 cpassert(.NOT. ASSOCIATED(section))
693 CALL section_create(section, __location__, name="THERMOSTAT_ENERGY", &
694 description="Information to initialize the CSVR thermostat energy.", &
695 n_keywords=1, n_subsections=0, repeats=.false.)
696 NULLIFY (keyword)
697
698 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
699 description="Specify an initial thermostat energy for CSVR thermostat.", &
700 repeats=.true., unit_str="internal_cp2k", type_of_var=real_t)
701 CALL section_add_keyword(section, keyword)
702 CALL keyword_release(keyword)
703
704 END SUBROUTINE create_thermo_energy_section
705
706! **************************************************************************************************
707!> \brief Creates the mass section
708!> \param section the section to create
709!> \param name ...
710!> \author teo
711! **************************************************************************************************
712 SUBROUTINE create_force_section(section, name)
713 TYPE(section_type), POINTER :: section
714 CHARACTER(LEN=*), INTENT(IN) :: name
715
716 TYPE(keyword_type), POINTER :: keyword
717
718 cpassert(.NOT. ASSOCIATED(section))
719 CALL section_create(section, __location__, name="force", &
720 description="The forces for "//trim(name)//" used for restart", &
721 n_keywords=1, n_subsections=0, repeats=.false.)
722 NULLIFY (keyword)
723
724 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
725 description="Specify masses of the system", repeats=.false., &
726 usage="{Real} ...", type_of_var=real_t, n_var=-1)
727 CALL section_add_keyword(section, keyword)
728 CALL keyword_release(keyword)
729
730 END SUBROUTINE create_force_section
731
732! **************************************************************************************************
733!> \brief Creates the mass section
734!> \param section the section to create
735!> \param name ...
736!> \author teo
737! **************************************************************************************************
738 SUBROUTINE create_mass_section(section, name)
739 TYPE(section_type), POINTER :: section
740 CHARACTER(LEN=*), INTENT(IN) :: name
741
742 TYPE(keyword_type), POINTER :: keyword
743
744 cpassert(.NOT. ASSOCIATED(section))
745 CALL section_create(section, __location__, name="mass", &
746 description="The masses for "//trim(name)//" used for restart", &
747 n_keywords=1, n_subsections=0, repeats=.false.)
748 NULLIFY (keyword)
749
750 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
751 description="Specify masses of the system", repeats=.false., &
752 usage="{Real} ...", type_of_var=real_t, n_var=-1)
753 CALL section_add_keyword(section, keyword)
754 CALL keyword_release(keyword)
755
756 END SUBROUTINE create_mass_section
757
758! **************************************************************************************************
759!> \brief Creates the velocity section
760!> \param section the section to create
761!> \param name ...
762!> \author teo
763! **************************************************************************************************
764 SUBROUTINE create_velocity_section(section, name)
765 TYPE(section_type), POINTER :: section
766 CHARACTER(LEN=*), INTENT(IN) :: name
767
768 TYPE(keyword_type), POINTER :: keyword
769
770 cpassert(.NOT. ASSOCIATED(section))
771 CALL section_create(section, __location__, name="velocity", &
772 description="The velocities for "//trim(name)//" used for restart", &
773 n_keywords=1, n_subsections=0, repeats=.false.)
774 NULLIFY (keyword)
775
776 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
777 description="Specify velocities of the system", repeats=.true., &
778 usage="{Real} ...", type_of_var=real_t, n_var=-1)
779 CALL section_add_keyword(section, keyword)
780 CALL keyword_release(keyword)
781
782 END SUBROUTINE create_velocity_section
783
784! **************************************************************************************************
785!> \brief Creates the coord section
786!> \param section the section to create
787!> \param name ...
788!> \author teo
789! **************************************************************************************************
790 SUBROUTINE create_coord_section(section, name)
791 TYPE(section_type), POINTER :: section
792 CHARACTER(LEN=*), INTENT(IN) :: name
793
794 TYPE(keyword_type), POINTER :: keyword
795
796 cpassert(.NOT. ASSOCIATED(section))
797 CALL section_create(section, __location__, name="coord", &
798 description="The positions for "//trim(name)//" used for restart", &
799 n_keywords=1, n_subsections=0, repeats=.false.)
800 NULLIFY (keyword)
801
802 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
803 description="Specify positions of the system", repeats=.true., &
804 usage="{Real} ...", type_of_var=real_t, n_var=-1)
805 CALL section_add_keyword(section, keyword)
806 CALL keyword_release(keyword)
807
808 END SUBROUTINE create_coord_section
809
810END MODULE input_cp2k_thermostats
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::nose1984a
integer, save, public nose1984a
Definition bibliography.F:36
bibliography::ceriotti2009
integer, save, public ceriotti2009
Definition bibliography.F:36
bibliography::jones2011
integer, save, public jones2011
Definition bibliography.F:36
bibliography::nose1984b
integer, save, public nose1984b
Definition bibliography.F:36
bibliography::bussi2007
integer, save, public bussi2007
Definition bibliography.F:36
bibliography::ceriotti2009b
integer, save, public ceriotti2009b
Definition bibliography.F:36
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1149
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:113
input_constants::do_constr_atomic
integer, parameter, public do_constr_atomic
Definition input_constants.F:80
input_constants::do_region_molecule
integer, parameter, public do_region_molecule
Definition input_constants.F:419
input_constants::do_thermo_al
integer, parameter, public do_thermo_al
Definition input_constants.F:113
input_constants::do_constr_molec
integer, parameter, public do_constr_molec
Definition input_constants.F:80
input_constants::do_region_thermal
integer, parameter, public do_region_thermal
Definition input_constants.F:419
input_constants::do_thermo_csvr
integer, parameter, public do_thermo_csvr
Definition input_constants.F:113
input_constants::do_thermo_gle
integer, parameter, public do_thermo_gle
Definition input_constants.F:113
input_constants::do_region_massive
integer, parameter, public do_region_massive
Definition input_constants.F:419
input_constants::do_region_global
integer, parameter, public do_region_global
Definition input_constants.F:419
input_constants::do_region_defined
integer, parameter, public do_region_defined
Definition input_constants.F:419
input_constants::do_constr_none
integer, parameter, public do_constr_none
Definition input_constants.F:80
input_constants::do_region_none
integer, parameter, public do_region_none
Definition input_constants.F:419
input_constants::do_thermo_same_as_part
integer, parameter, public do_thermo_same_as_part
Definition input_constants.F:113
input_cp2k_subsys
builds the subsystem section of the input
Definition input_cp2k_subsys.F:14
input_cp2k_subsys::create_rng_section
subroutine, public create_rng_section(section)
Creates the random number restart section.
Definition input_cp2k_subsys.F:273
input_cp2k_thermostats
Definition input_cp2k_thermostats.F:13
input_cp2k_thermostats::create_thermo_fast_section
subroutine, public create_thermo_fast_section(section, coupled_thermostat)
Specifies parameter for thermostat for constant temperature ensembles.
Definition input_cp2k_thermostats.F:141
input_cp2k_thermostats::create_thermo_slow_section
subroutine, public create_thermo_slow_section(section, coupled_thermostat)
Specifies parameter for thermostat for constant temperature ensembles.
Definition input_cp2k_thermostats.F:68
input_cp2k_thermostats::create_mass_section
subroutine, public create_mass_section(section, name)
Creates the mass section.
Definition input_cp2k_thermostats.F:739
input_cp2k_thermostats::create_gle_section
subroutine, public create_gle_section(section)
...
Definition input_cp2k_thermostats.F:476
input_cp2k_thermostats::create_thermostat_section
subroutine, public create_thermostat_section(section, coupled_thermostat)
Specifies parameter for thermostat for constant temperature ensembles.
Definition input_cp2k_thermostats.F:214
input_cp2k_thermostats::create_region_section
subroutine, public create_region_section(section, label)
Creates a section to arbitrary define a region to thermostat.
Definition input_cp2k_thermostats.F:350
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:440
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
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_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_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
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102