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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 2000-2024 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_thermo_al, do_thermo_csvr, &
27 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="thermostat 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="thermostat 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="thermostat 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||NONE)", &
251 enum_c_vals=s2a("GLOBAL", "MOLECULE", "MASSIVE", "DEFINED", "NONE"), &
252 enum_i_vals=(/do_region_global, do_region_molecule, &
253 do_region_massive, do_region_defined, do_region_none/), &
254 default_i_val=do_region_global)
255 CALL section_add_keyword(section, keyword)
256 CALL keyword_release(keyword)
257
258 CALL create_region_section(region_section, "thermostat")
259 CALL section_add_subsection(section, region_section)
260 CALL section_release(region_section)
261 ELSE
262 CALL keyword_create(keyword, __location__, name="TYPE", &
263 description="Specify the thermostat used for the constant temperature ensembles.", &
264 usage="thermostat NOSE", &
265 default_i_val=do_thermo_same_as_part, &
266 enum_c_vals=s2a("SAME_AS_PARTICLE", "NOSE", "CSVR"), &
267 enum_i_vals=(/do_thermo_same_as_part, do_thermo_nose, do_thermo_csvr/), &
268 enum_desc=s2a("Use the same kind of thermostat used for particles.", &
269 "Uses the Nose-Hoover thermostat.", &
270 "Uses the canonical sampling through velocity rescaling."))
271 CALL section_add_keyword(section, keyword)
272 CALL keyword_release(keyword)
273 END IF
274
275 CALL create_nose_section(nose_section)
276 CALL section_add_subsection(section, nose_section)
277 CALL section_release(nose_section)
278
279 CALL create_csvr_section(csvr_section)
280 CALL section_add_subsection(section, csvr_section)
281 CALL section_release(csvr_section)
282
283 CALL create_gle_section(gle_section)
284 CALL section_add_subsection(section, gle_section)
285 CALL section_release(gle_section)
286
287 CALL create_al_section(al_section)
288 CALL section_add_subsection(section, al_section)
289 CALL section_release(al_section)
290
291 ! Print Section
292 CALL create_print_section(subsection)
293 CALL section_add_subsection(section, subsection)
294 CALL section_release(subsection)
295
296 END SUBROUTINE create_thermostat_section
297
298! **************************************************************************************************
299!> \brief Creates print section for thermostat section
300!> \param section ...
301!> \author teo [tlaino] - University of Zurich - 02.2008
302! **************************************************************************************************
303 SUBROUTINE create_print_section(section)
304 TYPE(section_type), POINTER :: section
305
306 TYPE(section_type), POINTER :: print_key
307
308 cpassert(.NOT. ASSOCIATED(section))
309 NULLIFY (print_key)
310 CALL section_create(section, __location__, name="PRINT", &
311 description="Collects all print_keys for thermostat", &
312 n_keywords=1, n_subsections=0, repeats=.false.)
313
314 CALL cp_print_key_section_create(print_key, __location__, "THERMOSTAT_INFO", &
315 description="Controls output information of the corresponding thermostat.", &
316 print_level=low_print_level, common_iter_levels=1, &
317 filename="__STD_OUT__")
318 CALL section_add_subsection(section, print_key)
319 CALL section_release(print_key)
320
321 CALL cp_print_key_section_create(print_key, __location__, "TEMPERATURE", &
322 description="Controls the output of the temperatures of the regions corresponding to "// &
323 "the present thermostat", &
324 print_level=high_print_level, common_iter_levels=1, &
325 filename="")
326 CALL section_add_subsection(section, print_key)
327 CALL section_release(print_key)
328
329 CALL cp_print_key_section_create(print_key, __location__, "ENERGY", &
330 description="Controls the output of kinetic energy, and potential energy "// &
331 "of the defined thermostat.", print_level=high_print_level, common_iter_levels=1, &
332 filename="")
333 CALL section_add_subsection(section, print_key)
334 CALL section_release(print_key)
335 END SUBROUTINE create_print_section
336
337! **************************************************************************************************
338!> \brief Creates a section to arbitrary define a region to thermostat
339!> \param section will contain the coeff section
340!> \param label ...
341!> \author teo
342! **************************************************************************************************
343 SUBROUTINE create_region_section(section, label)
344 TYPE(section_type), POINTER :: section
345 CHARACTER(LEN=*), INTENT(IN) :: label
346
347 TYPE(keyword_type), POINTER :: keyword
348
349 cpassert(.NOT. ASSOCIATED(section))
350
351 CALL section_create(section, __location__, name="DEFINE_REGION", &
352 description="This section provides the possibility to define arbitrary region "// &
353 "for the "//trim(label)//".", &
354 n_keywords=1, n_subsections=0, repeats=.true.)
355
356 NULLIFY (keyword)
357 CALL keyword_create(keyword, __location__, name="LIST", &
358 description="Specifies a list of atoms to thermostat.", &
359 usage="LIST {integer} {integer} .. {integer}", repeats=.true., &
360 n_var=-1, type_of_var=integer_t)
361 CALL section_add_keyword(section, keyword)
362 CALL keyword_release(keyword)
363
364 CALL keyword_create(keyword, __location__, name="MOLNAME", &
365 variants=(/"SEGNAME"/), &
366 description="Specifies the name of the molecules to thermostat", &
367 usage="MOLNAME WAT MEOH", repeats=.true., &
368 n_var=-1, type_of_var=char_t)
369 CALL section_add_keyword(section, keyword)
370 CALL keyword_release(keyword)
371
372 CALL keyword_create(keyword, __location__, name="MM_SUBSYS", &
373 variants=(/"PROTEIN"/), &
374 description="In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated", &
375 usage="MM_SUBSYS (NONE|ATOMIC|MOLECULAR)", &
376 enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
377 enum_i_vals=(/do_constr_none, do_constr_atomic, do_constr_molec/), &
378 enum_desc=s2a("Thermostat nothing", &
379 "Only the MM atoms itself", &
380 "The full molecule/residue that contains a MM atom"), &
381 default_i_val=do_constr_none, repeats=.false.)
382 CALL section_add_keyword(section, keyword)
383 CALL keyword_release(keyword)
384
385 CALL keyword_create(keyword, __location__, name="QM_SUBSYS", &
386 description="In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated", &
387 usage="QM_SUBSYS (NONE|ATOMIC|MOLECULAR)", &
388 enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
389 enum_desc=s2a("Thermostat nothing", &
390 "Only the QM atoms itself", &
391 "The full molecule/residue that contains a QM atom"), &
392 enum_i_vals=(/do_constr_none, do_constr_atomic, do_constr_molec/), &
393 default_i_val=do_constr_none, repeats=.false.)
394 CALL section_add_keyword(section, keyword)
395 CALL keyword_release(keyword)
396
397 END SUBROUTINE create_region_section
398
399! **************************************************************************************************
400!> \brief ...
401!> \param section will contain the ewald section
402!> \author gloria
403! **************************************************************************************************
404 SUBROUTINE create_nose_section(section)
405 TYPE(section_type), POINTER :: section
406
407 TYPE(keyword_type), POINTER :: keyword
408 TYPE(section_type), POINTER :: subsection
409
410 cpassert(.NOT. ASSOCIATED(section))
411 CALL section_create(section, __location__, name="nose", &
412 description="paramameters of the Nose Hoover thermostat chain", &
413 citations=(/nose1984a, nose1984b/))
414
415 NULLIFY (keyword, subsection)
416 CALL keyword_create(keyword, __location__, name="length", &
417 description="length of the Nose-Hoover chain", usage="length integer", &
418 default_i_val=3)
419 CALL section_add_keyword(section, keyword)
420 CALL keyword_release(keyword)
421
422 CALL keyword_create(keyword, __location__, name="Yoshida", &
423 description="order of the yoshida integrator used for the thermostat", &
424 usage="Yoshida integer", &
425 default_i_val=3)
426 CALL section_add_keyword(section, keyword)
427 CALL keyword_release(keyword)
428
429 CALL keyword_create(keyword, __location__, name="timecon", &
430 description="timeconstant of the thermostat chain", &
431 usage="timecon <REAL>", &
432 default_r_val=cp_unit_to_cp2k(1000.0_dp, "fs"), &
433 unit_str="fs")
434 CALL section_add_keyword(section, keyword)
435 CALL keyword_release(keyword)
436
437 CALL keyword_create(keyword, __location__, name="mts", &
438 variants=s2a("multiple_time_steps", "mult_t_steps"), &
439 description="number of multiple timesteps to be used for the NoseHoover chain", &
440 usage="mts integer", &
441 default_i_val=2)
442 CALL section_add_keyword(section, keyword)
443 CALL keyword_release(keyword)
444
445 CALL create_coord_section(subsection, "NOSE HOOVER")
446 CALL section_add_subsection(section, subsection)
447 CALL section_release(subsection)
448
449 CALL create_velocity_section(subsection, "NOSE HOOVER")
450 CALL section_add_subsection(section, subsection)
451 CALL section_release(subsection)
452
453 CALL create_mass_section(subsection, "NOSE HOOVER")
454 CALL section_add_subsection(section, subsection)
455 CALL section_release(subsection)
456
457 CALL create_force_section(subsection, "NOSE HOOVER")
458 CALL section_add_subsection(section, subsection)
459 CALL section_release(subsection)
460
461 END SUBROUTINE create_nose_section
462
463! **************************************************************************************************
464!> \brief ...
465!> \param section ...
466!> \param
467!> \author
468! **************************************************************************************************
469 SUBROUTINE create_gle_section(section)
470 TYPE(section_type), POINTER :: section
471
472 TYPE(keyword_type), POINTER :: keyword
473 TYPE(section_type), POINTER :: subsection
474
475 cpassert(.NOT. ASSOCIATED(section))
476 CALL section_create(section, __location__, name="GLE", &
477 description="paramameters of the gle thermostat. This section can be generated "// &
478 "from <https://gle4md.org/index.html?page=matrix>.", &
479 citations=(/ceriotti2009, ceriotti2009b/))
480
481 NULLIFY (keyword, subsection)
482
483 CALL keyword_create(keyword, __location__, name="NDIM", &
484 description="Size of the gle matrix", usage="NDIM 6", &
485 default_i_val=5)
486 CALL section_add_keyword(section, keyword)
487 CALL keyword_release(keyword)
488
489 CALL keyword_create(keyword, __location__, name="A_SCALE", &
490 description="scaling factor for matrix A (for generic matrix A, depends "// &
491 "on the characteristic frequency of the system).", usage="A_SCALE 0.5", &
492 default_r_val=cp_unit_to_cp2k(1.0_dp, "ps^-1"), unit_str="ps^-1")
493 CALL section_add_keyword(section, keyword)
494 CALL keyword_release(keyword)
495
496 CALL keyword_create(keyword, __location__, name="A_LIST", &
497 description="A matrix The defaults give optimal sampling for most "// &
498 "cristalline and liquid compounds. Generated with the parameters set kv_4-4.a "// &
499 "centered on w_0=40 cm^-1.", usage="A_LIST real real real", &
500 type_of_var=real_t, unit_str="internal_cp2k", &
501 n_var=-1, repeats=.true.)
502! default_r_vals=(/ &
503! 1.859575861256e+2_dp, 2.726385349840e-1_dp, 1.152610045461e+1_dp, -3.641457826260e+1_dp, 2.317337581602e+2_dp, &
504! -2.780952471206e-1_dp, 8.595159180871e-5_dp, 7.218904801765e-1_dp, -1.984453934386e-1_dp, 4.240925758342e-1_dp, &
505! -1.482580813121e+1_dp, -7.218904801765e-1_dp, 1.359090212128e+0_dp, 5.149889628035e+0_dp, -9.994926845099e+0_dp, &
506! -1.037218912688e+1_dp, 1.984453934386e-1_dp, -5.149889628035e+0_dp, 2.666191089117e+1_dp, 1.150771549531e+1_dp, &
507! 2.180134636042e+2_dp, -4.240925758342e-1_dp, 9.994926845099e+0_dp, -1.150771549531e+1_dp, 3.095839456559e+2_dp /), &
508 CALL section_add_keyword(section, keyword)
509 CALL keyword_release(keyword)
510
511 CALL keyword_create(keyword, __location__, name="C_LIST", &
512 description="C matrix", usage="C_LIST real real real", &
513 unit_str="K_e", &
514 type_of_var=real_t, n_var=-1, repeats=.true.)
515 CALL section_add_keyword(section, keyword)
516 CALL keyword_release(keyword)
517
518 CALL create_thermo_energy_section(subsection)
519 CALL section_add_subsection(section, subsection)
520 CALL section_release(subsection)
521
522 CALL create_rng_section(subsection)
523 CALL section_add_subsection(section, subsection)
524 CALL section_release(subsection)
525
526 CALL create_gles_section(subsection)
527 CALL section_add_subsection(section, subsection)
528 CALL section_release(subsection)
529
530 END SUBROUTINE create_gle_section
531
532! **************************************************************************************************
533!> \brief Creates the gles section
534!> \param section the section to create
535!> \author teo
536! **************************************************************************************************
537 SUBROUTINE create_gles_section(section)
538 TYPE(section_type), POINTER :: section
539
540 TYPE(keyword_type), POINTER :: keyword
541
542 cpassert(.NOT. ASSOCIATED(section))
543 CALL section_create(section, __location__, name="s", &
544 description="The s variable for GLE used for restart", &
545 n_keywords=1, n_subsections=0, repeats=.false.)
546 NULLIFY (keyword)
547
548 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
549 description="Specify s variable for GLE thermostat ", repeats=.false., &
550 usage="{Real} ...", type_of_var=real_t, n_var=-1)
551 CALL section_add_keyword(section, keyword)
552 CALL keyword_release(keyword)
553
554 END SUBROUTINE create_gles_section
555
556! **************************************************************************************************
557!> \brief ...
558!> \param section will contain the ewald section
559!> \author teo [tlaino] - University of Zurich - 09.2007
560! **************************************************************************************************
561 SUBROUTINE create_csvr_section(section)
562 TYPE(section_type), POINTER :: section
563
564 TYPE(keyword_type), POINTER :: keyword
565 TYPE(section_type), POINTER :: subsection
566
567 cpassert(.NOT. ASSOCIATED(section))
568 CALL section_create(section, __location__, name="csvr", &
569 description="Parameters of the canonical sampling through velocity rescaling thermostat.", &
570 citations=(/bussi2007/))
571
572 NULLIFY (keyword, subsection)
573
574 CALL keyword_create(keyword, __location__, name="timecon", &
575 description="Time constant of the CSVR thermostat. A small time "// &
576 "constant will result in strong thermostatting (useful for "// &
577 "initial equilibrations) and a large time constant would be adequate "// &
578 "to get weak thermostatting in production runs.", &
579 usage="timecon <REAL>", &
580 default_r_val=cp_unit_to_cp2k(1000.0_dp, "fs"), &
581 unit_str="fs")
582 CALL section_add_keyword(section, keyword)
583 CALL keyword_release(keyword)
584
585 CALL create_thermo_energy_section(subsection)
586 CALL section_add_subsection(section, subsection)
587 CALL section_release(subsection)
588
589 CALL create_rng_section(subsection)
590 CALL section_add_subsection(section, subsection)
591 CALL section_release(subsection)
592
593 END SUBROUTINE create_csvr_section
594
595! **************************************************************************************************
596!> \brief ...
597!> \param section will contain the adaptive langevin section
598!> \author Noam [bernstei]
599! **************************************************************************************************
600 SUBROUTINE create_al_section(section)
601 TYPE(section_type), POINTER :: section
602
603 TYPE(keyword_type), POINTER :: keyword
604 TYPE(section_type), POINTER :: subsection
605
606 cpassert(.NOT. ASSOCIATED(section))
607 CALL section_create(section, __location__, name="ad_langevin", &
608 description="Parameters of the adaptive-Langevin thermostat."// &
609 " Known to work with NVT ensemble, but not tested with"// &
610 " other ensembles. Also tested with FIXED_ATOMS constraints, but"// &
611 " may not work with other constraints (restraints should be OK, but"// &
612 " haven't been well tested)", &
613 citations=(/jones2011/))
614
615 NULLIFY (keyword, subsection)
616
617 CALL keyword_create(keyword, __location__, name="timecon_nh", &
618 description="Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time "// &
619 "constant will result in strong thermostatting (useful for "// &
620 "initial equilibrations) and a large time constant would be adequate "// &
621 "to get weak thermostatting in production runs.", &
622 usage="timecon_nh <REAL>", &
623 default_r_val=cp_unit_to_cp2k(1000.0_dp, "fs"), &
624 unit_str="fs")
625 CALL section_add_keyword(section, keyword)
626 CALL keyword_release(keyword)
627
628 CALL keyword_create(keyword, __location__, name="timecon_langevin", &
629 description="Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time "// &
630 "constant will result in strong thermostatting (useful for "// &
631 "initial equilibrations) and a large time constant would be adequate "// &
632 "to get weak thermostatting in production runs.", &
633 usage="timecon_langevin <REAL>", &
634 default_r_val=cp_unit_to_cp2k(1000.0_dp, "fs"), &
635 unit_str="fs")
636 CALL section_add_keyword(section, keyword)
637 CALL keyword_release(keyword)
638
639 CALL create_thermo_chi_mass_section(subsection, "CHI")
640 CALL section_add_subsection(section, subsection)
641 CALL section_release(subsection)
642
643 CALL create_thermo_chi_mass_section(subsection, "MASS")
644 CALL section_add_subsection(section, subsection)
645 CALL section_release(subsection)
646
647 END SUBROUTINE create_al_section
648
649! **************************************************************************************************
650!> \brief Creates the thermostat chi restarting section
651!> \param section the section to create
652!> \param sec_name ...
653!> \author teo
654! **************************************************************************************************
655 SUBROUTINE create_thermo_chi_mass_section(section, sec_name)
656 TYPE(section_type), POINTER :: section
657 CHARACTER(len=*) :: sec_name
658
659 TYPE(keyword_type), POINTER :: keyword
660
661 cpassert(.NOT. ASSOCIATED(section))
662 CALL section_create(section, __location__, name=trim(sec_name), &
663 description="Information to initialize the Ad-Langevin thermostat DOF "//trim(sec_name), &
664 n_keywords=1, n_subsections=0, repeats=.false.)
665 NULLIFY (keyword)
666
667 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
668 description="Specify an initial thermostat DOF "//trim(sec_name)// &
669 " for Ad-Langevin thermostat.", repeats=.true., &
670 unit_str="fs^-1", type_of_var=real_t)
671 CALL section_add_keyword(section, keyword)
672 CALL keyword_release(keyword)
673
674 END SUBROUTINE create_thermo_chi_mass_section
675
676! **************************************************************************************************
677!> \brief Creates the thermostat energy restarting section
678!> \param section the section to create
679!> \author teo
680! **************************************************************************************************
681 SUBROUTINE create_thermo_energy_section(section)
682 TYPE(section_type), POINTER :: section
683
684 TYPE(keyword_type), POINTER :: keyword
685
686 cpassert(.NOT. ASSOCIATED(section))
687 CALL section_create(section, __location__, name="THERMOSTAT_ENERGY", &
688 description="Information to initialize the CSVR thermostat energy.", &
689 n_keywords=1, n_subsections=0, repeats=.false.)
690 NULLIFY (keyword)
691
692 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
693 description="Specify an initial thermostat energy for CSVR thermostat.", &
694 repeats=.true., unit_str="internal_cp2k", type_of_var=real_t)
695 CALL section_add_keyword(section, keyword)
696 CALL keyword_release(keyword)
697
698 END SUBROUTINE create_thermo_energy_section
699
700! **************************************************************************************************
701!> \brief Creates the mass section
702!> \param section the section to create
703!> \param name ...
704!> \author teo
705! **************************************************************************************************
706 SUBROUTINE create_force_section(section, name)
707 TYPE(section_type), POINTER :: section
708 CHARACTER(LEN=*), INTENT(IN) :: name
709
710 TYPE(keyword_type), POINTER :: keyword
711
712 cpassert(.NOT. ASSOCIATED(section))
713 CALL section_create(section, __location__, name="force", &
714 description="The forces for "//trim(name)//" used for restart", &
715 n_keywords=1, n_subsections=0, repeats=.false.)
716 NULLIFY (keyword)
717
718 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
719 description="Specify masses of the system", repeats=.false., &
720 usage="{Real} ...", type_of_var=real_t, n_var=-1)
721 CALL section_add_keyword(section, keyword)
722 CALL keyword_release(keyword)
723
724 END SUBROUTINE create_force_section
725
726! **************************************************************************************************
727!> \brief Creates the mass section
728!> \param section the section to create
729!> \param name ...
730!> \author teo
731! **************************************************************************************************
732 SUBROUTINE create_mass_section(section, name)
733 TYPE(section_type), POINTER :: section
734 CHARACTER(LEN=*), INTENT(IN) :: name
735
736 TYPE(keyword_type), POINTER :: keyword
737
738 cpassert(.NOT. ASSOCIATED(section))
739 CALL section_create(section, __location__, name="mass", &
740 description="The masses for "//trim(name)//" used for restart", &
741 n_keywords=1, n_subsections=0, repeats=.false.)
742 NULLIFY (keyword)
743
744 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
745 description="Specify masses of the system", repeats=.false., &
746 usage="{Real} ...", type_of_var=real_t, n_var=-1)
747 CALL section_add_keyword(section, keyword)
748 CALL keyword_release(keyword)
749
750 END SUBROUTINE create_mass_section
751
752! **************************************************************************************************
753!> \brief Creates the velocity section
754!> \param section the section to create
755!> \param name ...
756!> \author teo
757! **************************************************************************************************
758 SUBROUTINE create_velocity_section(section, name)
759 TYPE(section_type), POINTER :: section
760 CHARACTER(LEN=*), INTENT(IN) :: name
761
762 TYPE(keyword_type), POINTER :: keyword
763
764 cpassert(.NOT. ASSOCIATED(section))
765 CALL section_create(section, __location__, name="velocity", &
766 description="The velocities for "//trim(name)//" used for restart", &
767 n_keywords=1, n_subsections=0, repeats=.false.)
768 NULLIFY (keyword)
769
770 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
771 description="Specify velocities of the system", repeats=.true., &
772 usage="{Real} ...", type_of_var=real_t, n_var=-1)
773 CALL section_add_keyword(section, keyword)
774 CALL keyword_release(keyword)
775
776 END SUBROUTINE create_velocity_section
777
778! **************************************************************************************************
779!> \brief Creates the coord section
780!> \param section the section to create
781!> \param name ...
782!> \author teo
783! **************************************************************************************************
784 SUBROUTINE create_coord_section(section, name)
785 TYPE(section_type), POINTER :: section
786 CHARACTER(LEN=*), INTENT(IN) :: name
787
788 TYPE(keyword_type), POINTER :: keyword
789
790 cpassert(.NOT. ASSOCIATED(section))
791 CALL section_create(section, __location__, name="coord", &
792 description="The positions for "//trim(name)//" used for restart", &
793 n_keywords=1, n_subsections=0, repeats=.false.)
794 NULLIFY (keyword)
795
796 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
797 description="Specify positions of the system", repeats=.true., &
798 usage="{Real} ...", type_of_var=real_t, n_var=-1)
799 CALL section_add_keyword(section, keyword)
800 CALL keyword_release(keyword)
801
802 END SUBROUTINE create_coord_section
803
804END MODULE input_cp2k_thermostats
string_utilities::s2a
Definition string_utilities.F:48
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::nose1984a
integer, save, public nose1984a
Definition bibliography.F:43
bibliography::ceriotti2009
integer, save, public ceriotti2009
Definition bibliography.F:43
bibliography::jones2011
integer, save, public jones2011
Definition bibliography.F:43
bibliography::nose1984b
integer, save, public nose1984b
Definition bibliography.F:43
bibliography::bussi2007
integer, save, public bussi2007
Definition bibliography.F:43
bibliography::ceriotti2009b
integer, save, public ceriotti2009b
Definition bibliography.F:43
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:1150
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::do_constr_atomic
integer, parameter, public do_constr_atomic
Definition input_constants.F:79
input_constants::do_region_molecule
integer, parameter, public do_region_molecule
Definition input_constants.F:412
input_constants::do_thermo_al
integer, parameter, public do_thermo_al
Definition input_constants.F:110
input_constants::do_constr_molec
integer, parameter, public do_constr_molec
Definition input_constants.F:79
input_constants::do_thermo_csvr
integer, parameter, public do_thermo_csvr
Definition input_constants.F:110
input_constants::do_thermo_gle
integer, parameter, public do_thermo_gle
Definition input_constants.F:110
input_constants::do_region_massive
integer, parameter, public do_region_massive
Definition input_constants.F:412
input_constants::do_region_global
integer, parameter, public do_region_global
Definition input_constants.F:412
input_constants::do_region_defined
integer, parameter, public do_region_defined
Definition input_constants.F:412
input_constants::do_constr_none
integer, parameter, public do_constr_none
Definition input_constants.F:79
input_constants::do_region_none
integer, parameter, public do_region_none
Definition input_constants.F:412
input_constants::do_thermo_same_as_part
integer, parameter, public do_thermo_same_as_part
Definition input_constants.F:110
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:251
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:733
input_cp2k_thermostats::create_gle_section
subroutine, public create_gle_section(section)
...
Definition input_cp2k_thermostats.F:470
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:344
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:426
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:155
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)
creates a list of keywords
Definition input_section_types.F:156
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:504
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:560
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:231
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:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102