Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \par History
10 : !> 10.2005 split input_cp2k into smaller modules [fawzi]
11 : !> \author teo & fawzi
12 : ! **************************************************************************************************
13 : MODULE 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 : !***
60 : CONTAINS
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 29986 : 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 29986 : CPASSERT(.NOT. ASSOCIATED(section))
76 29986 : my_coupled_thermostat = .FALSE.
77 29986 : IF (PRESENT(coupled_thermostat)) my_coupled_thermostat = coupled_thermostat
78 29986 : 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 29986 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
83 29986 : NULLIFY (keyword)
84 :
85 29986 : 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 29986 : enum_desc=s2a("Uses only the Nose-Hoover thermostat."))
93 29986 : CALL section_add_keyword(section, keyword)
94 29986 : 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 29986 : default_i_val=do_region_global)
103 29986 : CALL section_add_keyword(section, keyword)
104 29986 : CALL keyword_release(keyword)
105 :
106 29986 : CALL create_region_section(region_section, "slow thermostat")
107 29986 : CALL section_add_subsection(section, region_section)
108 29986 : 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 0 : "Uses the canonical sampling through velocity rescaling."))
119 0 : CALL section_add_keyword(section, keyword)
120 0 : CALL keyword_release(keyword)
121 : END IF
122 :
123 29986 : CALL create_nose_section(nose_section)
124 29986 : CALL section_add_subsection(section, nose_section)
125 29986 : 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 29986 : 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 29986 : 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 29986 : CPASSERT(.NOT. ASSOCIATED(section))
149 29986 : my_coupled_thermostat = .FALSE.
150 29986 : IF (PRESENT(coupled_thermostat)) my_coupled_thermostat = coupled_thermostat
151 29986 : 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 29986 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
156 29986 : NULLIFY (keyword)
157 :
158 29986 : 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 29986 : enum_desc=s2a("Uses only the Nose-Hoover thermostat."))
166 29986 : CALL section_add_keyword(section, keyword)
167 29986 : 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 29986 : default_i_val=do_region_global)
176 29986 : CALL section_add_keyword(section, keyword)
177 29986 : CALL keyword_release(keyword)
178 :
179 29986 : CALL create_region_section(region_section, "fast thermostat")
180 29986 : CALL section_add_subsection(section, region_section)
181 29986 : 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 0 : "Uses the canonical sampling through velocity rescaling."))
192 0 : CALL section_add_keyword(section, keyword)
193 0 : CALL keyword_release(keyword)
194 : END IF
195 :
196 29986 : CALL create_nose_section(nose_section)
197 29986 : CALL section_add_subsection(section, nose_section)
198 29986 : 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 29986 : 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 89958 : 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 89958 : CPASSERT(.NOT. ASSOCIATED(section))
224 89958 : my_coupled_thermostat = .FALSE.
225 89958 : IF (PRESENT(coupled_thermostat)) my_coupled_thermostat = coupled_thermostat
226 89958 : 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 89958 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
231 89958 : NULLIFY (keyword)
232 :
233 89958 : 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 59972 : "Uses adaptive-Langevin thermostat"))
245 59972 : CALL section_add_keyword(section, keyword)
246 59972 : 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 59972 : default_i_val=do_region_global)
261 59972 : CALL section_add_keyword(section, keyword)
262 59972 : CALL keyword_release(keyword)
263 :
264 59972 : CALL create_region_section(region_section, "thermostat")
265 59972 : CALL section_add_subsection(section, region_section)
266 59972 : 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 29986 : "Uses the canonical sampling through velocity rescaling."))
277 29986 : CALL section_add_keyword(section, keyword)
278 29986 : CALL keyword_release(keyword)
279 : END IF
280 :
281 89958 : CALL create_nose_section(nose_section)
282 89958 : CALL section_add_subsection(section, nose_section)
283 89958 : CALL section_release(nose_section)
284 :
285 89958 : CALL create_csvr_section(csvr_section)
286 89958 : CALL section_add_subsection(section, csvr_section)
287 89958 : CALL section_release(csvr_section)
288 :
289 89958 : CALL create_gle_section(gle_section)
290 89958 : CALL section_add_subsection(section, gle_section)
291 89958 : CALL section_release(gle_section)
292 :
293 89958 : CALL create_al_section(al_section)
294 89958 : CALL section_add_subsection(section, al_section)
295 89958 : CALL section_release(al_section)
296 :
297 : ! Print Section
298 89958 : CALL create_print_section(subsection)
299 89958 : CALL section_add_subsection(section, subsection)
300 89958 : CALL section_release(subsection)
301 :
302 89958 : 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 89958 : SUBROUTINE create_print_section(section)
310 : TYPE(section_type), POINTER :: section
311 :
312 : TYPE(section_type), POINTER :: print_key
313 :
314 89958 : CPASSERT(.NOT. ASSOCIATED(section))
315 89958 : NULLIFY (print_key)
316 : CALL section_create(section, __LOCATION__, name="PRINT", &
317 : description="Collects all print_keys for thermostat", &
318 89958 : 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 89958 : filename="__STD_OUT__")
324 89958 : CALL section_add_subsection(section, print_key)
325 89958 : 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 89958 : filename="")
332 89958 : CALL section_add_subsection(section, print_key)
333 89958 : 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 89958 : filename="")
339 89958 : CALL section_add_subsection(section, print_key)
340 89958 : CALL section_release(print_key)
341 89958 : 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 149930 : 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 149930 : 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 149930 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
361 :
362 149930 : 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 149930 : n_var=-1, type_of_var=integer_t)
367 149930 : CALL section_add_keyword(section, keyword)
368 149930 : 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 299860 : n_var=-1, type_of_var=char_t)
375 149930 : CALL section_add_keyword(section, keyword)
376 149930 : 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 299860 : default_i_val=do_constr_none, repeats=.FALSE.)
388 149930 : CALL section_add_keyword(section, keyword)
389 149930 : 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 149930 : default_i_val=do_constr_none, repeats=.FALSE.)
400 149930 : CALL section_add_keyword(section, keyword)
401 149930 : CALL keyword_release(keyword)
402 :
403 149930 : END SUBROUTINE create_region_section
404 :
405 : ! **************************************************************************************************
406 : !> \brief ...
407 : !> \param section will contain the ewald section
408 : !> \author gloria
409 : ! **************************************************************************************************
410 149930 : 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 149930 : CPASSERT(.NOT. ASSOCIATED(section))
417 : CALL section_create(section, __LOCATION__, name="nose", &
418 : description="paramameters of the Nose Hoover thermostat chain", &
419 449790 : citations=[Nose1984a, Nose1984b])
420 :
421 149930 : NULLIFY (keyword, subsection)
422 : CALL keyword_create(keyword, __LOCATION__, name="length", &
423 : description="length of the Nose-Hoover chain", usage="length integer", &
424 149930 : default_i_val=3)
425 149930 : CALL section_add_keyword(section, keyword)
426 149930 : 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 149930 : default_i_val=3)
432 149930 : CALL section_add_keyword(section, keyword)
433 149930 : 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 149930 : unit_str="fs")
440 149930 : CALL section_add_keyword(section, keyword)
441 149930 : 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 149930 : default_i_val=2)
448 149930 : CALL section_add_keyword(section, keyword)
449 149930 : CALL keyword_release(keyword)
450 :
451 149930 : CALL create_coord_section(subsection, "NOSE HOOVER")
452 149930 : CALL section_add_subsection(section, subsection)
453 149930 : CALL section_release(subsection)
454 :
455 149930 : CALL create_velocity_section(subsection, "NOSE HOOVER")
456 149930 : CALL section_add_subsection(section, subsection)
457 149930 : CALL section_release(subsection)
458 :
459 149930 : CALL create_mass_section(subsection, "NOSE HOOVER")
460 149930 : CALL section_add_subsection(section, subsection)
461 149930 : CALL section_release(subsection)
462 :
463 149930 : CALL create_force_section(subsection, "NOSE HOOVER")
464 149930 : CALL section_add_subsection(section, subsection)
465 149930 : CALL section_release(subsection)
466 :
467 149930 : END SUBROUTINE create_nose_section
468 :
469 : ! **************************************************************************************************
470 : !> \brief ...
471 : !> \param section ...
472 : !> \param
473 : !> \author
474 : ! **************************************************************************************************
475 99540 : 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 99540 : 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 298620 : citations=[Ceriotti2009, Ceriotti2009b])
486 :
487 99540 : NULLIFY (keyword, subsection)
488 :
489 : CALL keyword_create(keyword, __LOCATION__, name="NDIM", &
490 : description="Size of the gle matrix", usage="NDIM 6", &
491 99540 : default_i_val=5)
492 99540 : CALL section_add_keyword(section, keyword)
493 99540 : 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 99540 : default_r_val=cp_unit_to_cp2k(1.0_dp, "ps^-1"), unit_str="ps^-1")
499 99540 : CALL section_add_keyword(section, keyword)
500 99540 : 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 99540 : 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 99540 : CALL section_add_keyword(section, keyword)
515 99540 : 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 99540 : type_of_var=real_t, n_var=-1, repeats=.TRUE.)
521 99540 : CALL section_add_keyword(section, keyword)
522 99540 : CALL keyword_release(keyword)
523 :
524 99540 : CALL create_thermo_energy_section(subsection)
525 99540 : CALL section_add_subsection(section, subsection)
526 99540 : CALL section_release(subsection)
527 :
528 99540 : CALL create_rng_section(subsection)
529 99540 : CALL section_add_subsection(section, subsection)
530 99540 : CALL section_release(subsection)
531 :
532 99540 : CALL create_gles_section(subsection)
533 99540 : CALL section_add_subsection(section, subsection)
534 99540 : CALL section_release(subsection)
535 :
536 99540 : 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 99540 : SUBROUTINE create_gles_section(section)
544 : TYPE(section_type), POINTER :: section
545 :
546 : TYPE(keyword_type), POINTER :: keyword
547 :
548 99540 : CPASSERT(.NOT. ASSOCIATED(section))
549 : CALL section_create(section, __LOCATION__, name="s", &
550 : description="The s variable for GLE used for restart", &
551 99540 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
552 99540 : NULLIFY (keyword)
553 :
554 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
555 : description="Specify s variable for GLE thermostat ", repeats=.FALSE., &
556 99540 : usage="{Real} ...", type_of_var=real_t, n_var=-1)
557 99540 : CALL section_add_keyword(section, keyword)
558 99540 : CALL keyword_release(keyword)
559 :
560 99540 : 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 89958 : 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 89958 : CPASSERT(.NOT. ASSOCIATED(section))
574 : CALL section_create(section, __LOCATION__, name="csvr", &
575 : description="Parameters of the canonical sampling through velocity rescaling thermostat.", &
576 179916 : citations=[Bussi2007])
577 :
578 89958 : 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 89958 : unit_str="fs")
588 89958 : CALL section_add_keyword(section, keyword)
589 89958 : CALL keyword_release(keyword)
590 :
591 89958 : CALL create_thermo_energy_section(subsection)
592 89958 : CALL section_add_subsection(section, subsection)
593 89958 : CALL section_release(subsection)
594 :
595 89958 : CALL create_rng_section(subsection)
596 89958 : CALL section_add_subsection(section, subsection)
597 89958 : CALL section_release(subsection)
598 :
599 89958 : END SUBROUTINE create_csvr_section
600 :
601 : ! **************************************************************************************************
602 : !> \brief ...
603 : !> \param section will contain the adaptive langevin section
604 : !> \author Noam [bernstei]
605 : ! **************************************************************************************************
606 89958 : 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 89958 : 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 179916 : citations=[Jones2011])
620 :
621 89958 : 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 89958 : unit_str="fs")
631 89958 : CALL section_add_keyword(section, keyword)
632 89958 : 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 89958 : unit_str="fs")
642 89958 : CALL section_add_keyword(section, keyword)
643 89958 : CALL keyword_release(keyword)
644 :
645 89958 : CALL create_thermo_chi_mass_section(subsection, "CHI")
646 89958 : CALL section_add_subsection(section, subsection)
647 89958 : CALL section_release(subsection)
648 :
649 89958 : CALL create_thermo_chi_mass_section(subsection, "MASS")
650 89958 : CALL section_add_subsection(section, subsection)
651 89958 : CALL section_release(subsection)
652 :
653 89958 : 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 179916 : 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 179916 : 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 179916 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
671 179916 : 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 179916 : unit_str="fs^-1", type_of_var=real_t)
677 179916 : CALL section_add_keyword(section, keyword)
678 179916 : CALL keyword_release(keyword)
679 :
680 179916 : 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 189498 : SUBROUTINE create_thermo_energy_section(section)
688 : TYPE(section_type), POINTER :: section
689 :
690 : TYPE(keyword_type), POINTER :: keyword
691 :
692 189498 : CPASSERT(.NOT. ASSOCIATED(section))
693 : CALL section_create(section, __LOCATION__, name="THERMOSTAT_ENERGY", &
694 : description="Information to initialize the CSVR thermostat energy.", &
695 189498 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
696 189498 : NULLIFY (keyword)
697 :
698 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
699 : description="Specify an initial thermostat energy for CSVR thermostat.", &
700 189498 : repeats=.TRUE., unit_str="internal_cp2k", type_of_var=real_t)
701 189498 : CALL section_add_keyword(section, keyword)
702 189498 : CALL keyword_release(keyword)
703 :
704 189498 : 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 149930 : 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 149930 : CPASSERT(.NOT. ASSOCIATED(section))
719 : CALL section_create(section, __LOCATION__, name="force", &
720 : description="The forces for "//TRIM(name)//" used for restart", &
721 149930 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
722 149930 : NULLIFY (keyword)
723 :
724 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
725 : description="Specify masses of the system", repeats=.FALSE., &
726 149930 : usage="{Real} ...", type_of_var=real_t, n_var=-1)
727 149930 : CALL section_add_keyword(section, keyword)
728 149930 : CALL keyword_release(keyword)
729 :
730 149930 : 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 179916 : 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 179916 : CPASSERT(.NOT. ASSOCIATED(section))
745 : CALL section_create(section, __LOCATION__, name="mass", &
746 : description="The masses for "//TRIM(name)//" used for restart", &
747 179916 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
748 179916 : NULLIFY (keyword)
749 :
750 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
751 : description="Specify masses of the system", repeats=.FALSE., &
752 179916 : usage="{Real} ...", type_of_var=real_t, n_var=-1)
753 179916 : CALL section_add_keyword(section, keyword)
754 179916 : CALL keyword_release(keyword)
755 :
756 179916 : 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 208951 : 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 208951 : CPASSERT(.NOT. ASSOCIATED(section))
771 : CALL section_create(section, __LOCATION__, name="velocity", &
772 : description="The velocities for "//TRIM(name)//" used for restart", &
773 208951 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
774 208951 : NULLIFY (keyword)
775 :
776 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
777 : description="Specify velocities of the system", repeats=.TRUE., &
778 208951 : usage="{Real} ...", type_of_var=real_t, n_var=-1)
779 208951 : CALL section_add_keyword(section, keyword)
780 208951 : CALL keyword_release(keyword)
781 :
782 208951 : 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 188547 : 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 188547 : CPASSERT(.NOT. ASSOCIATED(section))
797 : CALL section_create(section, __LOCATION__, name="coord", &
798 : description="The positions for "//TRIM(name)//" used for restart", &
799 188547 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
800 188547 : NULLIFY (keyword)
801 :
802 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
803 : description="Specify positions of the system", repeats=.TRUE., &
804 188547 : usage="{Real} ...", type_of_var=real_t, n_var=-1)
805 188547 : CALL section_add_keyword(section, keyword)
806 188547 : CALL keyword_release(keyword)
807 :
808 188547 : END SUBROUTINE create_coord_section
809 :
810 : END MODULE input_cp2k_thermostats
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