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_free_energy
14 : USE bibliography, ONLY: BarducBus2008, &
15 : VandenCic2006
16 : USE cp_output_handling, ONLY: add_last_numeric, &
17 : cp_print_key_section_create, &
18 : high_print_level, &
19 : low_print_level
20 : USE cp_units, ONLY: cp_unit_to_cp2k
21 : USE input_constants, ONLY: &
22 : do_fe_ac, do_fe_meta, do_fe_ui, do_wall_gaussian, do_wall_m, do_wall_none, do_wall_p, &
23 : do_wall_quadratic, do_wall_quartic, do_wall_reflective, gaussian
24 : USE input_keyword_types, ONLY: keyword_create, &
25 : keyword_release, &
26 : keyword_type
27 : USE input_section_types, ONLY: section_add_keyword, &
28 : section_add_subsection, &
29 : section_create, &
30 : section_release, &
31 : section_type
32 : USE input_val_types, ONLY: char_t, &
33 : integer_t, &
34 : lchar_t, &
35 : real_t
36 : USE kinds, ONLY: dp
37 : USE string_utilities, ONLY: s2a
38 : #include "./base/base_uses.f90"
39 :
40 : IMPLICIT NONE
41 : PRIVATE
42 :
43 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
44 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_free_energy'
45 :
46 : PUBLIC :: create_metavar_section, &
47 : create_fe_section
48 :
49 : !***
50 : CONTAINS
51 :
52 : ! **************************************************************************************************
53 : !> \brief creates the free energy section
54 : !> \param section the section to be created
55 : !> \author teo
56 : ! **************************************************************************************************
57 1462 : SUBROUTINE create_fe_section(section)
58 : TYPE(section_type), POINTER :: section
59 :
60 : TYPE(keyword_type), POINTER :: keyword
61 : TYPE(section_type), POINTER :: print_key, subsection
62 :
63 1462 : NULLIFY (subsection, keyword, print_key)
64 1462 : CPASSERT(.NOT. ASSOCIATED(section))
65 : CALL section_create(section, __LOCATION__, name="free_energy", &
66 : description="Controls the calculation of free energy and free energy derivatives"// &
67 : " with different possible methods", &
68 1462 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
69 :
70 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
71 : description="Defines the method to use to compute free energy.", &
72 : usage="METHOD (METADYN|UI|AC)", &
73 : enum_c_vals=s2a("METADYN", "UI", "AC"), &
74 : enum_i_vals=[do_fe_meta, do_fe_ui, do_fe_ac], &
75 : enum_desc=s2a("Metadynamics", &
76 : "Umbrella Integration", &
77 : "Alchemical Change"), &
78 1462 : default_i_val=do_fe_meta, repeats=.FALSE.)
79 1462 : CALL section_add_keyword(section, keyword)
80 1462 : CALL keyword_release(keyword)
81 :
82 1462 : CALL create_metadyn_section(subsection)
83 1462 : CALL section_add_subsection(section, subsection)
84 1462 : CALL section_release(subsection)
85 :
86 1462 : CALL create_ui_section(subsection)
87 1462 : CALL section_add_subsection(section, subsection)
88 1462 : CALL section_release(subsection)
89 :
90 1462 : CALL create_ac_section(subsection)
91 1462 : CALL section_add_subsection(section, subsection)
92 1462 : CALL section_release(subsection)
93 :
94 : CALL cp_print_key_section_create(print_key, __LOCATION__, "free_energy_info", &
95 : description="Controls the printing of basic and summary information during the"// &
96 : " Free Energy calculation", &
97 : print_level=low_print_level, each_iter_names=s2a("MD"), &
98 1462 : each_iter_values=[1], add_last=add_last_numeric, filename="__STD_OUT__")
99 1462 : CALL section_add_subsection(section, print_key)
100 1462 : CALL section_release(print_key)
101 :
102 1462 : END SUBROUTINE create_fe_section
103 :
104 : ! **************************************************************************************************
105 : !> \brief creates the metadynamics section
106 : !> \param section the section to be created
107 : !> \author teo
108 : ! **************************************************************************************************
109 1462 : SUBROUTINE create_metadyn_section(section)
110 : TYPE(section_type), POINTER :: section
111 :
112 : TYPE(keyword_type), POINTER :: keyword
113 : TYPE(section_type), POINTER :: print_key, subsection
114 :
115 1462 : CPASSERT(.NOT. ASSOCIATED(section))
116 : CALL section_create(section, __LOCATION__, name="metadyn", &
117 : description="This section sets parameters to set up a calculation of metadynamics.", &
118 : n_keywords=1, n_subsections=1, repeats=.FALSE., &
119 2924 : citations=[VandenCic2006])
120 :
121 1462 : NULLIFY (subsection, keyword, print_key)
122 :
123 : CALL keyword_create(keyword, __LOCATION__, name="USE_PLUMED", &
124 : description="Specify whether to use plumed as an external metadynamics driver.", &
125 : usage="USE_PLUMED .FALSE./.TRUE.", &
126 1462 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
127 1462 : CALL section_add_keyword(section, keyword)
128 1462 : CALL keyword_release(keyword)
129 :
130 : CALL keyword_create(keyword, __LOCATION__, name="PLUMED_INPUT_FILE", &
131 : description="Specify the file name of the external plumed input file", &
132 : usage="PLUMED_INPUT_FILE ./FILENAME", &
133 1462 : default_c_val="./plumed.dat")
134 1462 : CALL section_add_keyword(section, keyword)
135 1462 : CALL keyword_release(keyword)
136 :
137 : CALL keyword_create(keyword, __LOCATION__, name="MIN_NT_HILLS", &
138 : description="Specify the minimum MD step interval between spawning "// &
139 : "two hills. If specified, it must be >= than NT_HILLS. In case MIN_DISP "// &
140 : "is used, if MIN_DISP is satisfied before MIN_NT_HILLS MD steps have been "// &
141 : "performed, the MD will continue without any spawning until MIN_NT_HILLS is "// &
142 : "reached. The default value has the net effect of skipping this check.", &
143 1462 : usage="MIN_NT_HILLS {integer}", default_i_val=1)
144 1462 : CALL section_add_keyword(section, keyword)
145 1462 : CALL keyword_release(keyword)
146 :
147 : CALL keyword_create(keyword, __LOCATION__, name="NT_HILLS", &
148 : description="Specify the maximum MD step interval between spawning "// &
149 : "two hills. When negative, no new hills are spawned and only "// &
150 : "the hills read from SPAWNED_HILLS_* are in effect. The latter "// &
151 : "is useful when one wants to add a custom constant bias potential.", &
152 1462 : usage="NT_HILLS {integer}", default_i_val=30)
153 1462 : CALL section_add_keyword(section, keyword)
154 1462 : CALL keyword_release(keyword)
155 :
156 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
157 : description="If a Lagrangian scheme is used the temperature for the collective "// &
158 : "variables is specified. ", usage="TEMPERATURE <REAL>", &
159 1462 : default_r_val=0.0_dp, unit_str='K')
160 1462 : CALL section_add_keyword(section, keyword)
161 1462 : CALL keyword_release(keyword)
162 :
163 : !RG Adaptive hills
164 : CALL keyword_create(keyword, __LOCATION__, name="MIN_DISP", &
165 : description="Minimum displacement between hills before placing a new hill.", &
166 : usage="MIN_DISP <REAL>", &
167 1462 : default_r_val=-1.0_dp)
168 1462 : CALL section_add_keyword(section, keyword)
169 1462 : CALL keyword_release(keyword)
170 :
171 : CALL keyword_create(keyword, __LOCATION__, name="OLD_HILL_NUMBER", &
172 : description="Index of the last hill spawned for this walker.Needed to calculate MIN_DISP", &
173 : usage="OLD_HILL_NUMBER <INT>", &
174 1462 : default_i_val=0)
175 1462 : CALL section_add_keyword(section, keyword)
176 1462 : CALL keyword_release(keyword)
177 : CALL keyword_create(keyword, __LOCATION__, name="OLD_HILL_STEP", &
178 : description="Timestep of the last hill spawned for this walker.Needed to calculate MIN_DISP", &
179 : usage="OLD_HILL_STEP <INT>", &
180 1462 : default_i_val=0)
181 1462 : CALL section_add_keyword(section, keyword)
182 1462 : CALL keyword_release(keyword)
183 : !RG Adaptive hills
184 :
185 : !Hills tail damping
186 : CALL keyword_create(keyword, __LOCATION__, name="HILL_TAIL_CUTOFF", &
187 : description="By setting this variable larger than 0 the tail of the Gaussian hill "// &
188 : "is damped to zero faster. Let $X_0$ be the location of the Gaussian and $\mathrm{SCALE}$ "// &
189 : "be the width of the Gaussian (for more than one METAVAR, $X_0$ and $\mathrm{SCALE}$ are "// &
190 : "METAVAR-dependent), and denote $S=\mathrm{HILL\_TAIL\_CUTOFF} \cdot \mathrm{SCALE}$. "// &
191 : "The Gaussian function is multiplied by a cutoff function that becomes active at "// &
192 : "$|x-X_0| \gt S$, namely $\dfrac{1-(|x-X_0|/S)^{P}}{1-(|x-X_0|/S)^{Q}}$", &
193 : usage="HILL_TAIL_CUTOFF <REAL>", &
194 1462 : default_r_val=-1.0_dp)
195 1462 : CALL section_add_keyword(section, keyword)
196 1462 : CALL keyword_release(keyword)
197 : CALL keyword_create(keyword, __LOCATION__, name="P_EXPONENT", &
198 : description="Exponent $P$ at the numerator of the cutoff function "// &
199 : "to damp the tail of the Gaussian.", &
200 : usage="P_EXPONENT <INT>", &
201 1462 : default_i_val=8)
202 1462 : CALL section_add_keyword(section, keyword)
203 1462 : CALL keyword_release(keyword)
204 : CALL keyword_create(keyword, __LOCATION__, name="Q_EXPONENT", &
205 : description="Exponent $Q$ at the denominator of the cutoff function "// &
206 : "to damp the tail of the Gaussian.", &
207 : usage="Q_EXPONENT <INT>", &
208 1462 : default_i_val=20)
209 1462 : CALL section_add_keyword(section, keyword)
210 1462 : CALL keyword_release(keyword)
211 :
212 : CALL keyword_create(keyword, __LOCATION__, name="SLOW_GROWTH", &
213 : description="Let the last hill grow slowly over NT_HILLS. ", &
214 : usage="SLOW_GROWTH {logical}", &
215 1462 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
216 1462 : CALL section_add_keyword(section, keyword)
217 1462 : CALL keyword_release(keyword)
218 :
219 : CALL keyword_create(keyword, __LOCATION__, name="TEMP_TOL", &
220 : description="If a Lagrangian scheme is used the temperature tolerance for the collective "// &
221 : "variables is specified.", usage="TEMP_TOL <REAL>", &
222 1462 : unit_str='K', default_r_val=0.0_dp)
223 1462 : CALL section_add_keyword(section, keyword)
224 1462 : CALL keyword_release(keyword)
225 :
226 : CALL keyword_create(keyword, __LOCATION__, name="LANGEVIN", &
227 : description="If a Lagrangian scheme is used the eq. motion of the COLVARS are integrated "// &
228 : "with a LANGEVIN scheme.", &
229 : usage="LANGEVIN {logical}", &
230 : citations=[VandenCic2006], &
231 2924 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
232 1462 : CALL section_add_keyword(section, keyword)
233 1462 : CALL keyword_release(keyword)
234 :
235 : CALL keyword_create(keyword, __LOCATION__, name="WW", &
236 : description="Specifies the height of the gaussian to spawn. Default 0.1 .", &
237 1462 : usage="WW <REAL>", unit_str='hartree', default_r_val=0.1_dp)
238 1462 : CALL section_add_keyword(section, keyword)
239 1462 : CALL keyword_release(keyword)
240 :
241 : CALL keyword_create(keyword, __LOCATION__, name="DO_HILLS", &
242 : description="This keyword enables the spawning of the hills. Default .FALSE.", &
243 1462 : usage="DO_HILLS", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
244 1462 : CALL section_add_keyword(section, keyword)
245 1462 : CALL keyword_release(keyword)
246 :
247 : CALL keyword_create(keyword, __LOCATION__, name="WELL_TEMPERED", &
248 : description="This keyword enables Well-tempered metadynamics. Default .FALSE.", &
249 : usage="WELL_TEMPERED", citations=[BarducBus2008], &
250 2924 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
251 1462 : CALL section_add_keyword(section, keyword)
252 1462 : CALL keyword_release(keyword)
253 :
254 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_T", &
255 : description="If Well-tempered metaD is used, the temperature parameter "// &
256 : "must be specified.", usage="DELTA_T <REAL>", &
257 1462 : unit_str='K', default_r_val=0.0_dp)
258 1462 : CALL section_add_keyword(section, keyword)
259 1462 : CALL keyword_release(keyword)
260 :
261 : CALL keyword_create(keyword, __LOCATION__, name="WTGAMMA", &
262 : description="If Well-tempered metaD is used, the gamma parameter "// &
263 : "must be specified if not DELTA_T.", usage="WTGAMMA <REAL>", &
264 1462 : default_r_val=0.0_dp)
265 1462 : CALL section_add_keyword(section, keyword)
266 1462 : CALL keyword_release(keyword)
267 :
268 : CALL keyword_create(keyword, __LOCATION__, name="LAGRANGE", &
269 : description="Specifies whether an extended-lagrangian should be used. Default .FALSE.", &
270 1462 : usage="LAGRANGE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
271 1462 : CALL section_add_keyword(section, keyword)
272 1462 : CALL keyword_release(keyword)
273 :
274 : CALL keyword_create(keyword, __LOCATION__, name="step_start_val", &
275 : description="The starting step value for metadynamics", &
276 1462 : usage="step_start_val <integer>", default_i_val=0)
277 1462 : CALL section_add_keyword(section, keyword)
278 1462 : CALL keyword_release(keyword)
279 :
280 : CALL keyword_create(keyword, __LOCATION__, name="nhills_start_val", &
281 : description="The starting value of previously spawned hills", &
282 1462 : usage="nhills_start_val <integer>", default_i_val=0)
283 1462 : CALL section_add_keyword(section, keyword)
284 1462 : CALL keyword_release(keyword)
285 :
286 : CALL keyword_create(keyword, __LOCATION__, name="COLVAR_AVG_TEMPERATURE_RESTART", &
287 : description="COLVAR average temperature. Only for restarting purposes.", &
288 1462 : usage="COLVAR_AVG_TEMPERATURE_RESTART 0.0", default_r_val=0.0_dp)
289 1462 : CALL section_add_keyword(section, keyword)
290 1462 : CALL keyword_release(keyword)
291 :
292 : CALL keyword_create(keyword, __LOCATION__, name="TAMCSteps", &
293 : description="Number of sampling points for z", &
294 1462 : usage="TAMCSteps <integer>", default_i_val=1)
295 1462 : CALL section_add_keyword(section, keyword)
296 1462 : CALL keyword_release(keyword)
297 :
298 : CALL keyword_create(keyword, __LOCATION__, name="timestep", &
299 : description="The length of an integration step for colvars (TAMC only)", &
300 : usage="timestep <real>", default_r_val=cp_unit_to_cp2k(value=0.5_dp, unit_str="fs"), &
301 1462 : unit_str="fs")
302 :
303 1462 : CALL section_add_keyword(section, keyword)
304 1462 : CALL keyword_release(keyword)
305 :
306 1462 : CALL create_metavar_section(subsection)
307 1462 : CALL section_add_subsection(section, subsection)
308 1462 : CALL section_release(subsection)
309 :
310 1462 : CALL create_multiple_walkers_section(subsection)
311 1462 : CALL section_add_subsection(section, subsection)
312 1462 : CALL section_release(subsection)
313 :
314 : CALL section_create(subsection, __LOCATION__, name="print", &
315 : description="Controls the printing properties during an metadynamics run", &
316 1462 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
317 1462 : NULLIFY (print_key)
318 :
319 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
320 : description="Controls the printing of basic and summary information during"// &
321 : " metadynamics.", &
322 : print_level=low_print_level, each_iter_names=s2a("MD", "METADYNAMICS"), &
323 1462 : each_iter_values=[1, 1], add_last=add_last_numeric, filename="__STD_OUT__")
324 1462 : CALL section_add_subsection(subsection, print_key)
325 1462 : CALL section_release(print_key)
326 :
327 : CALL cp_print_key_section_create(print_key, __LOCATION__, "temperature_colvar", &
328 : description="Controls the printing of the temperature of COLVARS in an "// &
329 : "extended lagrangian scheme.", &
330 : print_level=low_print_level, each_iter_names=s2a("MD", "METADYNAMICS"), &
331 1462 : each_iter_values=[1, 1], add_last=add_last_numeric, filename="__STD_OUT__")
332 1462 : CALL section_add_subsection(subsection, print_key)
333 1462 : CALL section_release(print_key)
334 :
335 : CALL cp_print_key_section_create(print_key, __LOCATION__, "COLVAR", &
336 : description="Controls the printing of COLVAR summary information during"// &
337 : " metadynamics. When an extended Lagrangian use used, the files"// &
338 : " contain (in order): colvar value of the extended Lagrangian,"// &
339 : " instantaneous colvar value, force due to the harmonic term of the extended"// &
340 : " Lagrangian and the force due to the previously spawned hills,"// &
341 : " the force due to the walls, the velocities in the extended"// &
342 : " Lagrangian, the potential of the harmonic term of the"// &
343 : " Lagrangian, the potential energy of the hills, the potential"// &
344 : " energy of the walls and the temperature of the extended"// &
345 : " Lagrangian. When the extended Lagrangian is not used, all"// &
346 : " related fields are omitted.", &
347 : print_level=low_print_level, each_iter_names=s2a("MD", "METADYNAMICS"), &
348 1462 : each_iter_values=[1, 1], add_last=add_last_numeric, filename="COLVAR")
349 1462 : CALL section_add_subsection(subsection, print_key)
350 1462 : CALL section_release(print_key)
351 :
352 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HILLS", &
353 : description="Controls the printing of HILLS summary information during"// &
354 : " metadynamics. The file contains: instantaneous colvar value, width of"// &
355 : " the spawned gaussian and height of the gaussian. According the value of"// &
356 : " the EACH keyword this file may not be synchronized with the COLVAR file.", &
357 : print_level=high_print_level, each_iter_names=s2a("MD", "METADYNAMICS"), &
358 1462 : each_iter_values=[1, 1], add_last=add_last_numeric, filename="HILLS")
359 1462 : CALL section_add_subsection(subsection, print_key)
360 1462 : CALL section_release(print_key)
361 :
362 1462 : CALL section_add_subsection(section, subsection)
363 1462 : CALL section_release(subsection)
364 :
365 1462 : CALL create_metadyn_history(subsection, section)
366 1462 : END SUBROUTINE create_metadyn_section
367 :
368 : ! **************************************************************************************************
369 : !> \brief creates the multiple walker section
370 : !> \param section the section to be created
371 : !> \author teodoro laino [tlaino] 10.2008
372 : ! **************************************************************************************************
373 1462 : SUBROUTINE create_multiple_walkers_section(section)
374 : TYPE(section_type), POINTER :: section
375 :
376 : TYPE(keyword_type), POINTER :: keyword
377 : TYPE(section_type), POINTER :: subsection
378 :
379 1462 : CPASSERT(.NOT. ASSOCIATED(section))
380 : CALL section_create(section, __LOCATION__, name="MULTIPLE_WALKERS", &
381 : description="Enables and configures the metadynamics using multiple walkers.", &
382 1462 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
383 :
384 1462 : NULLIFY (subsection, keyword)
385 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
386 : description="Controls the usage of the multiple walkers in a metadynamics run.", &
387 1462 : usage="&MULTIPLE_WALKERS T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
388 1462 : CALL section_add_keyword(section, keyword)
389 1462 : CALL keyword_release(keyword)
390 :
391 : CALL keyword_create(keyword, __LOCATION__, name="WALKER_ID", &
392 : description="Sets the walker ID for the local metadynamics run.", &
393 1462 : usage="WALKER_ID <INTEGER>", type_of_var=integer_t)
394 1462 : CALL section_add_keyword(section, keyword)
395 1462 : CALL keyword_release(keyword)
396 :
397 : CALL keyword_create(keyword, __LOCATION__, name="NUMBER_OF_WALKERS", &
398 : description="Sets the total number of walkers in the metadynamic run.", &
399 1462 : usage="NUMBER_OF_WALKERS <INTEGER>", type_of_var=integer_t)
400 1462 : CALL section_add_keyword(section, keyword)
401 1462 : CALL keyword_release(keyword)
402 :
403 : CALL keyword_create(keyword, __LOCATION__, name="WALKER_COMM_FREQUENCY", &
404 : description="Sets the frequency (in unit of spawned hills) for the "// &
405 : "communication between the several walkers, in order to update the "// &
406 : "local list of hills with the ones coming from the other walkers", &
407 1462 : usage="WALKER_COMM_FREQUENCY <INTEGER>", default_i_val=1)
408 1462 : CALL section_add_keyword(section, keyword)
409 1462 : CALL keyword_release(keyword)
410 :
411 : CALL keyword_create(keyword, __LOCATION__, name="WALKERS_STATUS", &
412 : description="Stores the status of the several walkers in the local run.", &
413 1462 : usage="WALKERS_STATUS <INTEGER> .. <INTEGER>", type_of_var=integer_t, n_var=-1)
414 1462 : CALL section_add_keyword(section, keyword)
415 1462 : CALL keyword_release(keyword)
416 :
417 : CALL section_create(subsection, __LOCATION__, name="WALKERS_FILE_NAME", &
418 : description="Specify the basename for the NUMBER_OF_WALKERS files used to "// &
419 : "communicate between the walkers. Absolute path can be input as well "// &
420 : "together with the filename. One file will be created for each spawned hill.", &
421 1462 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
422 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
423 : description="Specified the communication filename for each walker.", repeats=.TRUE., &
424 1462 : usage="{String}", type_of_var=lchar_t, n_var=1)
425 1462 : CALL section_add_keyword(subsection, keyword)
426 1462 : CALL keyword_release(keyword)
427 1462 : CALL section_add_subsection(section, subsection)
428 1462 : CALL section_release(subsection)
429 1462 : END SUBROUTINE create_multiple_walkers_section
430 :
431 : ! **************************************************************************************************
432 : !> \brief creates the alchemical section for free energy evaluation
433 : !> \param section the section to be created
434 : !> \author teodoro laino [tlaino] 04.2007
435 : ! **************************************************************************************************
436 1462 : SUBROUTINE create_ac_section(section)
437 : TYPE(section_type), POINTER :: section
438 :
439 : TYPE(keyword_type), POINTER :: keyword
440 :
441 1462 : NULLIFY (keyword)
442 1462 : CPASSERT(.NOT. ASSOCIATED(section))
443 : CALL section_create(section, __LOCATION__, name="ALCHEMICAL_CHANGE", &
444 : description="Controls the calculation of delta free energies with the "// &
445 : "alchemical change method. This requires setting up a generic mixed "// &
446 : "force env with the FORCE_EVAL/MIXED/MIXING_TYPE keyword set as GENMIX "// &
447 : "and the coupling function defined in the FORCE_EVAL/MIXED/GENERIC section.", &
448 1462 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
449 :
450 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER", &
451 : description="Defines the symbol for the perturbing parameter of the "// &
452 : "alchemical change transformation. This must be one of the symbols "// &
453 : "for the corresponding FORCE_EVAL/MIXED/GENERIC/PARAMETERS keyword.", &
454 : usage="PARAMETER k", type_of_var=char_t, &
455 1462 : n_var=1)
456 1462 : CALL section_add_keyword(section, keyword)
457 1462 : CALL keyword_release(keyword)
458 :
459 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHTING_FUNCTION", &
460 : description="Specifies the weighting function (umbrella potential, "// &
461 : "part of the mixing function) using the identical symbols for the "// &
462 : "parameters and variables in FORCE_EVAL/MIXED/GENERIC.", &
463 : usage="WEIGHTING_FUNCTION (E1+E2-LOG(E1/E2))", type_of_var=lchar_t, &
464 1462 : n_var=1, default_lc_val="0")
465 1462 : CALL section_add_keyword(section, keyword)
466 1462 : CALL keyword_release(keyword)
467 :
468 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CONV", &
469 : description="Set the relative tolerance for the convergence of the free energy derivative", &
470 : usage="EPS_CONV <REAL>", &
471 1462 : default_r_val=1.0E-2_dp)
472 1462 : CALL section_add_keyword(section, keyword)
473 1462 : CALL keyword_release(keyword)
474 :
475 : CALL keyword_create(keyword, __LOCATION__, name="NEQUIL_STEPS", &
476 : description="Set the number of equilibration steps, skipped to compute averages", &
477 : usage="NEQUIL_STEPS <INTEGER>", &
478 1462 : default_i_val=0)
479 1462 : CALL section_add_keyword(section, keyword)
480 1462 : CALL keyword_release(keyword)
481 :
482 1462 : END SUBROUTINE create_ac_section
483 :
484 : ! **************************************************************************************************
485 : !> \brief creates the umbrella integration section
486 : !> \param section the section to be created
487 : !> \author teodoro laino [tlaino] 01.2007
488 : ! **************************************************************************************************
489 1462 : SUBROUTINE create_ui_section(section)
490 : TYPE(section_type), POINTER :: section
491 :
492 : TYPE(section_type), POINTER :: subsection
493 :
494 1462 : CPASSERT(.NOT. ASSOCIATED(section))
495 : CALL section_create(section, __LOCATION__, name="umbrella_integration", &
496 : description="Controls the calculation of free energy derivatives"// &
497 : " with the umbrella integration method.", &
498 1462 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
499 :
500 1462 : NULLIFY (subsection)
501 1462 : CALL create_uvar_conv_section(subsection)
502 1462 : CALL section_add_subsection(section, subsection)
503 1462 : CALL section_release(subsection)
504 :
505 1462 : CALL create_uvar_section(subsection)
506 1462 : CALL section_add_subsection(section, subsection)
507 1462 : CALL section_release(subsection)
508 :
509 1462 : END SUBROUTINE create_ui_section
510 :
511 : ! **************************************************************************************************
512 : !> \brief Creates the velocity section
513 : !> \param section the section to create
514 : !> \param metadyn_section ...
515 : !> \author teo
516 : ! **************************************************************************************************
517 1462 : SUBROUTINE create_metadyn_history(section, metadyn_section)
518 : TYPE(section_type), POINTER :: section, metadyn_section
519 :
520 : TYPE(keyword_type), POINTER :: keyword
521 :
522 1462 : CPASSERT(.NOT. ASSOCIATED(section))
523 : CALL section_create(section, __LOCATION__, name="SPAWNED_HILLS_POS", &
524 : description="The position of the spawned hills during metadynamics. "// &
525 : "Used for RESTART.", &
526 1462 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
527 1462 : NULLIFY (keyword)
528 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
529 : description="Specify the spawned hills", repeats=.TRUE., &
530 1462 : usage="{Real} ...", type_of_var=real_t, n_var=-1)
531 1462 : CALL section_add_keyword(section, keyword)
532 1462 : CALL keyword_release(keyword)
533 1462 : CALL section_add_subsection(metadyn_section, section)
534 1462 : CALL section_release(section)
535 :
536 : CALL section_create(section, __LOCATION__, name="SPAWNED_HILLS_SCALE", &
537 : description="The scales of the spawned hills during metadynamics. "// &
538 : "Used for RESTART. When a scale is zero in one or more "// &
539 : "directions, the Gaussian hill is assumed to be infinitely wide "// &
540 : "in those directions. The latter can be used to combine spawned "// &
541 : "hills from multiple 1D metadynamics runs in one multidimensional "// &
542 : "metadynamics run.", &
543 1462 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
544 1462 : NULLIFY (keyword)
545 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
546 : description="Specify the spawned hills", repeats=.TRUE., &
547 1462 : usage="{Real} ...", type_of_var=real_t, n_var=-1)
548 1462 : CALL section_add_keyword(section, keyword)
549 1462 : CALL keyword_release(keyword)
550 1462 : CALL section_add_subsection(metadyn_section, section)
551 1462 : CALL section_release(section)
552 :
553 : CALL section_create(section, __LOCATION__, name="SPAWNED_HILLS_HEIGHT", &
554 : description="The height of the spawned hills during metadynamics. "// &
555 : "Used for RESTART.", &
556 1462 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
557 1462 : NULLIFY (keyword)
558 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
559 : description="Specify the spawned hills", repeats=.TRUE., &
560 1462 : usage="{Real}", type_of_var=real_t, n_var=1)
561 1462 : CALL section_add_keyword(section, keyword)
562 1462 : CALL keyword_release(keyword)
563 1462 : CALL section_add_subsection(metadyn_section, section)
564 1462 : CALL section_release(section)
565 :
566 : CALL section_create(section, __LOCATION__, name="SPAWNED_HILLS_INVDT", &
567 : description="The inverse of the DELTA_T parameter used for Well-Tempered metadynamics. "// &
568 : "Used for RESTART.", &
569 1462 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
570 1462 : NULLIFY (keyword)
571 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
572 : description="Specify the spawned hills", repeats=.TRUE., &
573 1462 : usage="{Real}", type_of_var=real_t, n_var=1)
574 1462 : CALL section_add_keyword(section, keyword)
575 1462 : CALL keyword_release(keyword)
576 1462 : CALL section_add_subsection(metadyn_section, section)
577 1462 : CALL section_release(section)
578 : !
579 : ! Extended Lagrangian
580 : !
581 : CALL section_create(section, __LOCATION__, name="EXT_LAGRANGE_SS0", &
582 : description="Colvar position within an extended Lagrangian formalism. "// &
583 : "Used for RESTART.", &
584 1462 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
585 1462 : NULLIFY (keyword)
586 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
587 : description="Specified the positions", repeats=.TRUE., &
588 1462 : usage="{Real}", type_of_var=real_t, n_var=1)
589 1462 : CALL section_add_keyword(section, keyword)
590 1462 : CALL keyword_release(keyword)
591 1462 : CALL section_add_subsection(metadyn_section, section)
592 1462 : CALL section_release(section)
593 :
594 : CALL section_create(section, __LOCATION__, name="EXT_LAGRANGE_VVP", &
595 : description="Colvar velocities within an extended Lagrangian formalism. "// &
596 : "Used for RESTART.", &
597 1462 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
598 1462 : NULLIFY (keyword)
599 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
600 : description="Specified the velocities", repeats=.TRUE., &
601 1462 : usage="{Real}", type_of_var=real_t, n_var=1)
602 1462 : CALL section_add_keyword(section, keyword)
603 1462 : CALL keyword_release(keyword)
604 1462 : CALL section_add_subsection(metadyn_section, section)
605 1462 : CALL section_release(section)
606 :
607 : CALL section_create(section, __LOCATION__, name="EXT_LAGRANGE_SS", &
608 : description="Colvar Theta within an extended Lagrangian formalism. "// &
609 : "Used for RESTART.", &
610 1462 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
611 1462 : NULLIFY (keyword)
612 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
613 : description="Specified the theta", repeats=.TRUE., &
614 1462 : usage="{Real}", type_of_var=real_t, n_var=1)
615 1462 : CALL section_add_keyword(section, keyword)
616 1462 : CALL keyword_release(keyword)
617 1462 : CALL section_add_subsection(metadyn_section, section)
618 1462 : CALL section_release(section)
619 :
620 : CALL section_create(section, __LOCATION__, name="EXT_LAGRANGE_FS", &
621 : description="Colvar force within an extended Lagrangian formalism. "// &
622 : "Used for RESTART.", &
623 1462 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
624 1462 : NULLIFY (keyword)
625 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
626 : description="Specified the theta", repeats=.TRUE., &
627 1462 : usage="{Real}", type_of_var=real_t, n_var=1)
628 1462 : CALL section_add_keyword(section, keyword)
629 1462 : CALL keyword_release(keyword)
630 1462 : CALL section_add_subsection(metadyn_section, section)
631 1462 : CALL section_release(section)
632 :
633 1462 : END SUBROUTINE create_metadyn_history
634 :
635 : ! **************************************************************************************************
636 : !> \brief creates the metavar section
637 : !> \param section the section to be created
638 : !> \author teo
639 : ! **************************************************************************************************
640 1618 : SUBROUTINE create_metavar_section(section)
641 : TYPE(section_type), POINTER :: section
642 :
643 : TYPE(keyword_type), POINTER :: keyword
644 : TYPE(section_type), POINTER :: subsection, wall_section
645 :
646 1618 : CPASSERT(.NOT. ASSOCIATED(section))
647 : CALL section_create(section, __LOCATION__, name="METAVAR", &
648 : description="This section specify the nature of the collective variables.", &
649 1618 : n_keywords=1, n_subsections=1, repeats=.TRUE.)
650 :
651 1618 : NULLIFY (keyword)
652 : CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", &
653 : description="Specifies the lambda parameter for the coupling of the collective variable with the system coordinates in the"// &
654 : " extended lagrangian scheme.", &
655 1618 : usage="LAMBDA <REAL>", unit_str='internal_cp2k', type_of_var=real_t)
656 1618 : CALL section_add_keyword(section, keyword)
657 1618 : CALL keyword_release(keyword)
658 :
659 : CALL keyword_create(keyword, __LOCATION__, name="MASS", &
660 : description="Specifies the mass parameter of the collective variable in the"// &
661 1618 : " extended lagrangian scheme.", usage="MASS <REAL>", unit_str='amu', type_of_var=real_t)
662 1618 : CALL section_add_keyword(section, keyword)
663 1618 : CALL keyword_release(keyword)
664 :
665 : CALL keyword_create(keyword, __LOCATION__, name="GAMMA", &
666 : description="Specifies the friction term in Langevin integration of the collective variable in the"// &
667 : " extended lagrangian scheme.", &
668 : citations=[VandenCic2006], &
669 3236 : usage="GAMMA {real}", type_of_var=real_t, unit_str="fs^-1")
670 1618 : CALL section_add_keyword(section, keyword)
671 1618 : CALL keyword_release(keyword)
672 :
673 : CALL keyword_create(keyword, __LOCATION__, name="SCALE", &
674 : variants=["WIDTH"], &
675 : description="Specifies the scale factor for the following collective variable. The history "// &
676 : "dependent term has the expression: $\mathrm{WW} \sum_{j=1}^{n_{hills}} \prod_{k=1}^{n_{colvar}} "// &
677 : "\exp{[-0.5(\frac{\mathrm{ss}-\mathrm{ss0}(k,j)}{\mathrm{SCALE}(k)})^2]}$, "// &
678 : "where $n_{colvar}$ is the number of defined METAVAR and $n_{hills}$ is the number of spawned hills. ", &
679 3236 : usage="SCALE <REAL>", type_of_var=real_t, unit_str='internal_cp2k')
680 1618 : CALL section_add_keyword(section, keyword)
681 1618 : CALL keyword_release(keyword)
682 :
683 : CALL keyword_create(keyword, __LOCATION__, name="COLVAR", &
684 : description="Specifies the colvar on which to apply metadynamics.", &
685 1618 : usage="COLVAR {integer}", type_of_var=integer_t)
686 1618 : CALL section_add_keyword(section, keyword)
687 1618 : CALL keyword_release(keyword)
688 :
689 : ! Wall section
690 1618 : NULLIFY (wall_section, subsection)
691 : CALL section_create(wall_section, __LOCATION__, name="WALL", &
692 : description="Controls the activation of walls on COLVAR during a metadynamic run.", &
693 1618 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
694 :
695 : CALL keyword_create( &
696 : keyword, __LOCATION__, name="TYPE", &
697 : description="Specify the type of wall", &
698 : usage="TYPE (REFLECTIVE|QUADRATIC|QUARTIC|GAUSSIAN|NONE)", &
699 : enum_c_vals=s2a("REFLECTIVE", "QUADRATIC", "QUARTIC", "GAUSSIAN", "NONE"), &
700 : enum_desc=s2a("Reflective wall. Colvar velocity is inverted when the colvar is beyond the wall position.", &
701 : "Applies a quadratic potential at the wall position.", &
702 : "Applies a quartic potential at the wall position.", &
703 : "Applies a gaussian potential at the wall position.", &
704 : "No walls are applied."), &
705 : enum_i_vals=[do_wall_reflective, do_wall_quadratic, do_wall_quartic, do_wall_gaussian, do_wall_none], &
706 1618 : default_i_val=do_wall_none)
707 1618 : CALL section_add_keyword(wall_section, keyword)
708 1618 : CALL keyword_release(keyword)
709 :
710 : CALL keyword_create(keyword, __LOCATION__, name="POSITION", &
711 : description="Specify the value of the colvar for the wall position", &
712 : usage="POSITION <REAL>", unit_str='internal_cp2k', &
713 1618 : type_of_var=real_t)
714 1618 : CALL section_add_keyword(wall_section, keyword)
715 1618 : CALL keyword_release(keyword)
716 :
717 : ! Reflective wall
718 : CALL section_create(subsection, __LOCATION__, name="REFLECTIVE", &
719 : description="Parameters controlling the reflective wall", &
720 1618 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
721 :
722 : CALL keyword_create(keyword, __LOCATION__, name="DIRECTION", &
723 : description="Specify the direction of the wall.", &
724 : usage="DIRECTION (WALL_PLUS|WALL_MINUS)", &
725 : enum_c_vals=s2a("WALL_PLUS", "WALL_MINUS"), &
726 : enum_desc=s2a("Wall extends from the position towards larger values of COLVAR", &
727 : "Wall extends from the position towards smaller values of COLVAR"), &
728 1618 : enum_i_vals=[do_wall_p, do_wall_m], default_i_val=do_wall_p)
729 1618 : CALL section_add_keyword(subsection, keyword)
730 1618 : CALL keyword_release(keyword)
731 1618 : CALL section_add_subsection(wall_section, subsection)
732 1618 : CALL section_release(subsection)
733 :
734 : ! Quadratic wall
735 : CALL section_create(subsection, __LOCATION__, name="QUADRATIC", &
736 : description="Parameters controlling the quadratic wall "// &
737 : "$K (\mathrm{CV}-\mathrm{POS})^2$", &
738 1618 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
739 :
740 : CALL keyword_create(keyword, __LOCATION__, name="DIRECTION", &
741 : description="Specify the direction of the wall.", &
742 : usage="DIRECTION (WALL_PLUS|WALL_MINUS)", &
743 : enum_c_vals=s2a("WALL_PLUS", "WALL_MINUS"), &
744 : enum_desc=s2a("Wall extends from the position towards larger values of COLVAR", &
745 : "Wall extends from the position towards smaller values of COLVAR"), &
746 1618 : enum_i_vals=[do_wall_p, do_wall_m], default_i_val=do_wall_p)
747 1618 : CALL section_add_keyword(subsection, keyword)
748 1618 : CALL keyword_release(keyword)
749 :
750 : CALL keyword_create(keyword, __LOCATION__, name="K", &
751 : description="Specify the value of the quadratic potential constant $K$.", &
752 1618 : usage="K <REAL>", unit_str='hartree', type_of_var=real_t)
753 1618 : CALL section_add_keyword(subsection, keyword)
754 1618 : CALL keyword_release(keyword)
755 :
756 1618 : CALL section_add_subsection(wall_section, subsection)
757 1618 : CALL section_release(subsection)
758 :
759 : ! Quartic wall
760 : CALL section_create(subsection, __LOCATION__, name="QUARTIC", &
761 : description="Parameters controlling the quartic wall "// &
762 : "$K (\mathrm{CV}-(\mathrm{POS}\pm\frac{0.05}{K^{1/4}}))^4$", &
763 1618 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
764 :
765 : CALL keyword_create(keyword, __LOCATION__, name="DIRECTION", &
766 : description="Specify the direction of the wall.", &
767 : usage="DIRECTION (WALL_PLUS|WALL_MINUS)", &
768 : enum_c_vals=s2a("WALL_PLUS", "WALL_MINUS"), &
769 : enum_desc=s2a("Wall extends from the position towards larger values of COLVAR", &
770 : "Wall extends from the position towards smaller values of COLVAR"), &
771 1618 : enum_i_vals=[do_wall_p, do_wall_m], default_i_val=do_wall_p)
772 1618 : CALL section_add_keyword(subsection, keyword)
773 1618 : CALL keyword_release(keyword)
774 :
775 : CALL keyword_create(keyword, __LOCATION__, name="K", &
776 : description="Specify the value of the quartic potential constant $K$.", &
777 : usage="K <REAL>", unit_str='hartree', &
778 1618 : type_of_var=real_t)
779 1618 : CALL section_add_keyword(subsection, keyword)
780 1618 : CALL keyword_release(keyword)
781 :
782 1618 : CALL section_add_subsection(wall_section, subsection)
783 1618 : CALL section_release(subsection)
784 :
785 : ! Gaussian wall
786 : CALL section_create(subsection, __LOCATION__, name="GAUSSIAN", &
787 : description="Parameters controlling the gaussian wall "// &
788 : "$\mathrm{WW} \exp{(-(\frac{\mathrm{CV}-\mathrm{POS}}{\sigma})^2)}$.", &
789 1618 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
790 :
791 : CALL keyword_create(keyword, __LOCATION__, name="WW", &
792 : description="Specify the height $\mathrm{WW}$ of the gaussian.", &
793 : usage="WW <REAL>", unit_str='hartree', &
794 1618 : type_of_var=real_t)
795 1618 : CALL section_add_keyword(subsection, keyword)
796 1618 : CALL keyword_release(keyword)
797 :
798 : CALL keyword_create(keyword, __LOCATION__, name="SIGMA", &
799 : description="Specify the width $\sigma$ of the gaussian.", &
800 : usage="SIGMA <REAL>", unit_str='internal_cp2k', &
801 1618 : type_of_var=real_t)
802 1618 : CALL section_add_keyword(subsection, keyword)
803 1618 : CALL keyword_release(keyword)
804 :
805 1618 : CALL section_add_subsection(wall_section, subsection)
806 1618 : CALL section_release(subsection)
807 :
808 1618 : CALL section_add_subsection(section, wall_section)
809 1618 : CALL section_release(wall_section)
810 :
811 1618 : END SUBROUTINE create_metavar_section
812 :
813 : ! **************************************************************************************************
814 : !> \brief creates the uvar section
815 : !> \param section the section to be created
816 : !> \author teo
817 : ! **************************************************************************************************
818 1462 : SUBROUTINE create_uvar_section(section)
819 : TYPE(section_type), POINTER :: section
820 :
821 : TYPE(keyword_type), POINTER :: keyword
822 :
823 1462 : CPASSERT(.NOT. ASSOCIATED(section))
824 : CALL section_create(section, __LOCATION__, name="UVAR", &
825 : description="This section specify the nature of the collective variables"// &
826 : " used in computing the free energy.", &
827 1462 : n_keywords=1, n_subsections=1, repeats=.TRUE.)
828 :
829 1462 : NULLIFY (keyword)
830 :
831 : CALL keyword_create(keyword, __LOCATION__, name="COLVAR", &
832 : description="Specifies the colvar used to compute free energy", &
833 1462 : usage="COLVAR {integer}", type_of_var=integer_t)
834 1462 : CALL section_add_keyword(section, keyword)
835 1462 : CALL keyword_release(keyword)
836 1462 : END SUBROUTINE create_uvar_section
837 :
838 : ! **************************************************************************************************
839 : !> \brief creates the section specifying parameters to control the convergence
840 : !> of the free energy
841 : !> \param section the section to be created
842 : !> \author teodoro laino [tlaino] 01.2007
843 : ! **************************************************************************************************
844 1462 : SUBROUTINE create_uvar_conv_section(section)
845 : TYPE(section_type), POINTER :: section
846 :
847 : TYPE(keyword_type), POINTER :: keyword
848 :
849 1462 : CPASSERT(.NOT. ASSOCIATED(section))
850 : CALL section_create(section, __LOCATION__, name="CONVERGENCE_CONTROL", &
851 : description="This section specify parameters controlling the convergence"// &
852 : " of the free energy.", &
853 1462 : n_keywords=1, n_subsections=1, repeats=.TRUE.)
854 :
855 1462 : NULLIFY (keyword)
856 : CALL keyword_create(keyword, __LOCATION__, name="COARSE_GRAINED_WIDTH", &
857 : variants=["CG_WIDTH"], &
858 : description="Width of segments in MD steps to generate the set of"// &
859 : " coarse grained data, providing a correlation independent data set.", &
860 2924 : usage="COARSE_GRAINED_WIDTH <INTEGER>", default_i_val=50)
861 1462 : CALL section_add_keyword(section, keyword)
862 1462 : CALL keyword_release(keyword)
863 :
864 : CALL keyword_create(keyword, __LOCATION__, name="MAX_COARSE_GRAINED_WIDTH", &
865 : variants=["MAX_CG_WIDTH"], &
866 : description="Max Width of segments in MD steps to generate the set of"// &
867 : " coarse grained data.", &
868 2924 : usage="MAX_COARSE_GRAINED_WIDTH <INTEGER>", default_i_val=200)
869 1462 : CALL section_add_keyword(section, keyword)
870 1462 : CALL keyword_release(keyword)
871 :
872 : CALL keyword_create(keyword, __LOCATION__, name="COARSE_GRAINED_POINTS", &
873 : variants=["CG_POINTS"], &
874 : description="Set the minimum amount of coarse grained points to collect"// &
875 : " before starting the statistical analysis", &
876 2924 : usage="COARSE_GRAINED_POINTS <INTEGER>", default_i_val=30)
877 1462 : CALL section_add_keyword(section, keyword)
878 1462 : CALL keyword_release(keyword)
879 :
880 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CONV", &
881 : description="Set the relative tolerance for the convergence of the collective"// &
882 : " variable averages used to compute the free energy.", &
883 : usage="EPS_CONV <REAL>", &
884 1462 : default_r_val=1.0E-2_dp)
885 1462 : CALL section_add_keyword(section, keyword)
886 1462 : CALL keyword_release(keyword)
887 :
888 : CALL keyword_create(keyword, __LOCATION__, name="K_CONFIDENCE_LIMIT", &
889 : description="Set the confidence limit for the Mann-Kendall trend test.", &
890 : usage="K_CONFIDENCE_LIMIT <REAL>", &
891 1462 : default_r_val=0.90_dp)
892 1462 : CALL section_add_keyword(section, keyword)
893 1462 : CALL keyword_release(keyword)
894 :
895 : CALL keyword_create(keyword, __LOCATION__, name="SW_CONFIDENCE_LIMIT", &
896 : description="Set the confidence limit for the Shapiro-Wilks normality test.", &
897 : usage="SW_CONFIDENCE_LIMIT <REAL>", &
898 1462 : default_r_val=0.90_dp)
899 1462 : CALL section_add_keyword(section, keyword)
900 1462 : CALL keyword_release(keyword)
901 :
902 : CALL keyword_create(keyword, __LOCATION__, name="VN_CONFIDENCE_LIMIT", &
903 : description="Set the confidence limit for the Von Neumann serial correlation test.", &
904 : usage="VN_CONFIDENCE_LIMIT <REAL>", &
905 1462 : default_r_val=0.90_dp)
906 1462 : CALL section_add_keyword(section, keyword)
907 1462 : CALL keyword_release(keyword)
908 1462 : END SUBROUTINE create_uvar_conv_section
909 :
910 : END MODULE input_cp2k_free_energy
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