Line data Source code
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 : !> 01.2020 add keywords related to Space Groups [pcazade]
12 : !> \author teo & fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_motion
15 : USE bibliography, ONLY: Brieuc2016, &
16 : Byrd1995, &
17 : Ceriotti2010, &
18 : Ceriotti2012, &
19 : Ceriotti2014, &
20 : Henkelman1999, &
21 : Henkelman2014, &
22 : Kapil2016
23 : USE cp_output_handling, ONLY: add_last_numeric, &
24 : cp_print_key_section_create, &
25 : debug_print_level, &
26 : high_print_level, &
27 : low_print_level, &
28 : medium_print_level
29 : USE cp_units, ONLY: cp_unit_to_cp2k
30 : USE input_constants, ONLY: &
31 : default_bfgs_method_id, default_cell_direct_id, default_cell_geo_opt_id, &
32 : default_cell_md_id, default_cg_method_id, default_dimer_method_id, &
33 : default_lbfgs_method_id, default_minimization_method_id, default_ts_method_id, &
34 : do_mc_gemc_npt, do_mc_gemc_nvt, do_mc_traditional, do_mc_virial, fix_none, fix_x, fix_xy, &
35 : fix_xz, fix_y, fix_yz, fix_z, fmt_id_pdb, fmt_id_xyz, gaussian, helium_cell_shape_cube, &
36 : helium_cell_shape_octahedron, helium_forces_average, helium_forces_last, &
37 : helium_mdist_exponential, helium_mdist_gaussian, helium_mdist_linear, &
38 : helium_mdist_quadratic, helium_mdist_singlev, helium_mdist_uniform, &
39 : helium_sampling_ceperley, helium_sampling_worm, helium_solute_intpot_mwater, helium_solute_intpot_nnp, &
40 : helium_solute_intpot_none, integrate_exact, integrate_numeric, ls_2pnt, ls_3pnt, ls_fit, &
41 : ls_gold, ls_none, matrix_init_cholesky, matrix_init_diagonal, numerical, perm_cycle, &
42 : perm_plain, propagator_pimd, propagator_rpmd, propagator_cmd, transformation_normal, transformation_stage
43 : USE input_cp2k_constraints, ONLY: create_constraint_section
44 : USE input_cp2k_free_energy, ONLY: create_fe_section
45 : USE input_cp2k_md, ONLY: create_md_section
46 : USE input_cp2k_motion_print, ONLY: add_format_keyword, &
47 : create_motion_print_section
48 : USE input_cp2k_neb, ONLY: create_band_section
49 : USE input_cp2k_subsys, ONLY: create_rng_section
50 : USE input_cp2k_thermostats, ONLY: create_coord_section, &
51 : create_gle_section, &
52 : create_velocity_section
53 : USE input_cp2k_tmc, ONLY: create_TMC_section
54 : USE input_keyword_types, ONLY: keyword_create, &
55 : keyword_release, &
56 : keyword_type
57 : USE input_section_types, ONLY: section_add_keyword, &
58 : section_add_subsection, &
59 : section_create, &
60 : section_release, &
61 : section_type
62 : USE input_val_types, ONLY: integer_t, &
63 : logical_t, &
64 : real_t, &
65 : char_t
66 : USE kinds, ONLY: dp
67 : USE string_utilities, ONLY: s2a
68 : #include "../base/base_uses.f90"
69 :
70 : IMPLICIT NONE
71 : PRIVATE
72 :
73 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
74 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_motion'
75 :
76 : PUBLIC :: create_motion_section
77 :
78 : CONTAINS
79 :
80 : ! **************************************************************************************************
81 : !> \brief creates the motion section
82 : !> \param section the section to be created
83 : !> \author teo
84 : ! **************************************************************************************************
85 8530 : SUBROUTINE create_motion_section(section)
86 : TYPE(section_type), POINTER :: section
87 :
88 : TYPE(section_type), POINTER :: subsection
89 :
90 8530 : CPASSERT(.NOT. ASSOCIATED(section))
91 : CALL section_create(section, __LOCATION__, name="motion", &
92 : description="This section defines a set of tool connected with the motion of the nuclei.", &
93 8530 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
94 :
95 8530 : NULLIFY (subsection)
96 :
97 : CALL create_geoopt_section(subsection, __LOCATION__, label="GEO_OPT", &
98 : description="This section sets the environment of the geometry optimizer.", &
99 : just_optimizers=.FALSE., &
100 8530 : use_model_hessian=.TRUE.)
101 8530 : CALL section_add_subsection(section, subsection)
102 8530 : CALL section_release(subsection)
103 :
104 8530 : CALL create_cell_opt_section(subsection)
105 8530 : CALL section_add_subsection(section, subsection)
106 8530 : CALL section_release(subsection)
107 :
108 8530 : CALL create_shellcore_opt_section(subsection)
109 8530 : CALL section_add_subsection(section, subsection)
110 8530 : CALL section_release(subsection)
111 :
112 8530 : CALL create_md_section(subsection)
113 8530 : CALL section_add_subsection(section, subsection)
114 8530 : CALL section_release(subsection)
115 :
116 8530 : CALL create_driver_section(subsection)
117 8530 : CALL section_add_subsection(section, subsection)
118 8530 : CALL section_release(subsection)
119 :
120 8530 : CALL create_fe_section(subsection)
121 8530 : CALL section_add_subsection(section, subsection)
122 8530 : CALL section_release(subsection)
123 :
124 8530 : CALL create_constraint_section(subsection)
125 8530 : CALL section_add_subsection(section, subsection)
126 8530 : CALL section_release(subsection)
127 :
128 8530 : CALL create_fp_section(subsection)
129 8530 : CALL section_add_subsection(section, subsection)
130 8530 : CALL section_release(subsection)
131 :
132 8530 : CALL create_mc_section(subsection)
133 8530 : CALL section_add_subsection(section, subsection)
134 8530 : CALL section_release(subsection)
135 :
136 8530 : CALL create_TMC_section(subsection)
137 8530 : CALL section_add_subsection(section, subsection)
138 8530 : CALL section_release(subsection)
139 :
140 8530 : CALL create_pint_section(subsection)
141 8530 : CALL section_add_subsection(section, subsection)
142 8530 : CALL section_release(subsection)
143 :
144 8530 : CALL create_band_section(subsection)
145 8530 : CALL section_add_subsection(section, subsection)
146 8530 : CALL section_release(subsection)
147 :
148 8530 : CALL create_motion_print_section(subsection)
149 8530 : CALL section_add_subsection(section, subsection)
150 8530 : CALL section_release(subsection)
151 :
152 8530 : END SUBROUTINE create_motion_section
153 :
154 : ! **************************************************************************************************
155 : !> \brief creates the Monte Carlo section
156 : !> \param section the section to be created
157 : !> \author matt
158 : ! **************************************************************************************************
159 8530 : SUBROUTINE create_mc_section(section)
160 : TYPE(section_type), POINTER :: section
161 :
162 : TYPE(keyword_type), POINTER :: keyword
163 : TYPE(section_type), POINTER :: subsection
164 :
165 8530 : CPASSERT(.NOT. ASSOCIATED(section))
166 : CALL section_create(section, __LOCATION__, name="mc", &
167 : description="This section sets parameters to set up a MonteCarlo calculation.", &
168 8530 : n_keywords=10, n_subsections=2, repeats=.FALSE.)
169 :
170 8530 : NULLIFY (keyword, subsection)
171 :
172 : CALL keyword_create(keyword, __LOCATION__, name="NSTEP", &
173 : description="Specifies the number of MC cycles.", &
174 : usage="NSTEP {integer}", &
175 8530 : default_i_val=100)
176 8530 : CALL section_add_keyword(section, keyword)
177 8530 : CALL keyword_release(keyword)
178 :
179 : CALL keyword_create(keyword, __LOCATION__, name="IPRINT", &
180 : description="Prints coordinate/cell/etc information every IPRINT steps.", &
181 : usage="IPRINT {integer}", &
182 8530 : default_i_val=1)
183 8530 : CALL section_add_keyword(section, keyword)
184 8530 : CALL keyword_release(keyword)
185 :
186 : CALL keyword_create(keyword, __LOCATION__, name="NMOVES", &
187 : description="Specifies the number of classical moves between energy evaluations. ", &
188 : usage="NMOVES {integer}", &
189 8530 : default_i_val=4)
190 8530 : CALL section_add_keyword(section, keyword)
191 8530 : CALL keyword_release(keyword)
192 :
193 : CALL keyword_create(keyword, __LOCATION__, name="NSWAPMOVES", &
194 : description="How many insertions to try per swap move.", &
195 : usage="NSWAPMOVES {integer}", &
196 8530 : default_i_val=16)
197 8530 : CALL section_add_keyword(section, keyword)
198 8530 : CALL keyword_release(keyword)
199 :
200 : CALL keyword_create(keyword, __LOCATION__, name="LBIAS", &
201 : description="Dictates if we presample moves with a different potential.", &
202 : usage="LBIAS {logical}", &
203 8530 : default_l_val=.FALSE.)
204 8530 : CALL section_add_keyword(section, keyword)
205 8530 : CALL keyword_release(keyword)
206 :
207 : CALL keyword_create(keyword, __LOCATION__, name="LSTOP", &
208 : description="Makes nstep in terms of steps, instead of cycles.", &
209 : usage="LSTOP {logical}", &
210 8530 : default_l_val=.FALSE.)
211 8530 : CALL section_add_keyword(section, keyword)
212 8530 : CALL keyword_release(keyword)
213 :
214 : CALL keyword_create(keyword, __LOCATION__, name="LDISCRETE", &
215 : description="Changes the volume of the box in discrete steps, one side at a time.", &
216 : usage="LDISCRETE {logical}", &
217 8530 : default_l_val=.FALSE.)
218 8530 : CALL section_add_keyword(section, keyword)
219 8530 : CALL keyword_release(keyword)
220 :
221 : CALL keyword_create(keyword, __LOCATION__, name="RCLUS", &
222 : description="The cluster cut off radius in angstroms.", &
223 : usage="RCLUS {real}", &
224 8530 : default_r_val=1.0E0_dp)
225 8530 : CALL section_add_keyword(section, keyword)
226 8530 : CALL keyword_release(keyword)
227 :
228 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
229 : description="Read initial configuration from restart file.", &
230 : usage="RESTART {logical}", &
231 8530 : default_l_val=.FALSE.)
232 8530 : CALL section_add_keyword(section, keyword)
233 8530 : CALL keyword_release(keyword)
234 :
235 : CALL keyword_create( &
236 : keyword, __LOCATION__, name="NVIRIAL", &
237 : description="Use this many random orientations to compute the second virial coefficient (ENSEMBLE=VIRIAL)", &
238 : usage="NVIRIAL {integer}", &
239 8530 : default_i_val=1000)
240 8530 : CALL section_add_keyword(section, keyword)
241 8530 : CALL keyword_release(keyword)
242 :
243 : CALL keyword_create(keyword, __LOCATION__, name="ENSEMBLE", &
244 : description="Specify the type of simulation", &
245 : usage="PROGRAM (TRADITIONAL|GEMC_NVT|GEMC_NPT|VIRIAL)", &
246 : enum_c_vals=s2a("TRADITIONAL", "GEMC_NVT", "GEMC_NPT", "VIRIAL"), &
247 : enum_i_vals=(/do_mc_traditional, do_mc_gemc_nvt, do_mc_gemc_npt, do_mc_virial/), &
248 8530 : default_i_val=do_mc_traditional)
249 8530 : CALL section_add_keyword(section, keyword)
250 8530 : CALL keyword_release(keyword)
251 :
252 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_FILE_NAME", &
253 : description="Name of the restart file for MC information.", &
254 : usage="RESTART_FILE_NAME {filename}", &
255 8530 : default_lc_val="")
256 8530 : CALL section_add_keyword(section, keyword)
257 8530 : CALL keyword_release(keyword)
258 :
259 : CALL keyword_create(keyword, __LOCATION__, name="MOVES_FILE_NAME", &
260 : description="The file to print the move statistics to.", &
261 : usage="MOVES_FILE_NAME {filename}", &
262 8530 : default_lc_val="")
263 8530 : CALL section_add_keyword(section, keyword)
264 8530 : CALL keyword_release(keyword)
265 :
266 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULES_FILE_NAME", &
267 : description="The file to print the number of molecules to.", &
268 : usage="MOLECULES_FILE_NAME {filename}", &
269 8530 : default_lc_val="")
270 8530 : CALL section_add_keyword(section, keyword)
271 8530 : CALL keyword_release(keyword)
272 :
273 : CALL keyword_create(keyword, __LOCATION__, name="COORDINATE_FILE_NAME", &
274 : description="The file to print the current coordinates to.", &
275 : usage="COORDINATE_FILE_NAME {filename}", &
276 8530 : default_lc_val="")
277 8530 : CALL section_add_keyword(section, keyword)
278 8530 : CALL keyword_release(keyword)
279 :
280 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_FILE_NAME", &
281 : description="The file to print current energies to.", &
282 : usage="ENERGY_FILE_NAME {filename}", &
283 8530 : default_lc_val="")
284 8530 : CALL section_add_keyword(section, keyword)
285 8530 : CALL keyword_release(keyword)
286 :
287 : CALL keyword_create(keyword, __LOCATION__, name="DATA_FILE_NAME", &
288 : description="The file to print current configurational info to.", &
289 : usage="DATA_FILE_NAME {filename}", &
290 8530 : default_lc_val="")
291 8530 : CALL section_add_keyword(section, keyword)
292 8530 : CALL keyword_release(keyword)
293 :
294 : CALL keyword_create(keyword, __LOCATION__, name="CELL_FILE_NAME", &
295 : description="The file to print current cell length info to.", &
296 : usage="CELL_FILE_NAME {filename}", &
297 8530 : default_lc_val="")
298 8530 : CALL section_add_keyword(section, keyword)
299 8530 : CALL keyword_release(keyword)
300 :
301 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DISP_FILE_NAME", &
302 : description="The file to print current maximum displacement info to.", &
303 : usage="MAX_DISP_FILE_NAME {filename}", &
304 8530 : default_lc_val="")
305 8530 : CALL section_add_keyword(section, keyword)
306 8530 : CALL keyword_release(keyword)
307 :
308 : CALL keyword_create(keyword, __LOCATION__, name="BOX2_FILE_NAME", &
309 : description="For GEMC, the name of the input file for the other box.", &
310 : usage="BOX2_FILE_NAME {filename}", &
311 8530 : default_lc_val="")
312 8530 : CALL section_add_keyword(section, keyword)
313 8530 : CALL keyword_release(keyword)
314 :
315 : CALL keyword_create(keyword, __LOCATION__, name="PRESSURE", &
316 : description="The pressure for NpT simulations, in bar.", &
317 : usage="PRESSURE {real}", &
318 8530 : type_of_var=real_t)
319 8530 : CALL section_add_keyword(section, keyword)
320 8530 : CALL keyword_release(keyword)
321 :
322 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
323 : description="The temperature of the simulation, in Kelvin.", &
324 : usage="TEMPERATURE {real}", &
325 8530 : type_of_var=real_t)
326 8530 : CALL section_add_keyword(section, keyword)
327 8530 : CALL keyword_release(keyword)
328 :
329 : CALL keyword_create( &
330 : keyword, __LOCATION__, name="VIRIAL_TEMPS", &
331 : description="The temperatures you wish to compute the virial coefficient for. Only used if ensemble=VIRIAL.", &
332 : usage="VIRIAL_TEMPS {real} {real} ... ", &
333 8530 : n_var=-1, type_of_var=real_t)
334 8530 : CALL section_add_keyword(section, keyword)
335 8530 : CALL keyword_release(keyword)
336 :
337 : CALL keyword_create(keyword, __LOCATION__, name="DISCRETE_STEP", &
338 : description="The size of the discrete volume move step, in angstroms.", &
339 : usage="DISCRETE_STEP {real}", &
340 8530 : default_r_val=1.0E0_dp)
341 8530 : CALL section_add_keyword(section, keyword)
342 8530 : CALL keyword_release(keyword)
343 :
344 : CALL keyword_create(keyword, __LOCATION__, name="ETA", &
345 : description="The free energy bias (in Kelvin) for swapping a molecule of each type into this box.", &
346 : usage="ETA {real} {real} ... ", &
347 8530 : n_var=-1, type_of_var=real_t)
348 8530 : CALL section_add_keyword(section, keyword)
349 8530 : CALL keyword_release(keyword)
350 :
351 : CALL keyword_create(keyword, __LOCATION__, name="RANDOMTOSKIP", &
352 : description="Number of random numbers from the acceptance/rejection stream to skip", &
353 : usage="RANDOMTOSKIP {integer}", &
354 8530 : default_i_val=0)
355 8530 : CALL section_add_keyword(section, keyword)
356 8530 : CALL keyword_release(keyword)
357 :
358 8530 : CALL create_avbmc_section(subsection)
359 8530 : CALL section_add_subsection(section, subsection)
360 8530 : CALL section_release(subsection)
361 :
362 8530 : CALL create_move_prob_section(subsection)
363 8530 : CALL section_add_subsection(section, subsection)
364 8530 : CALL section_release(subsection)
365 :
366 8530 : CALL create_update_section(subsection)
367 8530 : CALL section_add_subsection(section, subsection)
368 8530 : CALL section_release(subsection)
369 :
370 8530 : CALL create_max_disp_section(subsection)
371 8530 : CALL section_add_subsection(section, subsection)
372 8530 : CALL section_release(subsection)
373 :
374 8530 : END SUBROUTINE create_mc_section
375 :
376 : ! **************************************************************************************************
377 : !> \brief ...
378 : !> \param section will contain the AVBMC parameters for MC
379 : !> \author matt
380 : ! **************************************************************************************************
381 8530 : SUBROUTINE create_avbmc_section(section)
382 : TYPE(section_type), POINTER :: section
383 :
384 : TYPE(keyword_type), POINTER :: keyword
385 :
386 8530 : CPASSERT(.NOT. ASSOCIATED(section))
387 :
388 : CALL section_create(section, __LOCATION__, name="avbmc", &
389 : description="Parameters for Aggregation Volume Bias Monte Carlo (AVBMC) "// &
390 : "which explores cluster formation and destruction. "// &
391 : "Chen and Siepmann, J. Phys. Chem. B 105, 11275-11282 (2001).", &
392 8530 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
393 :
394 8530 : NULLIFY (keyword)
395 :
396 : CALL keyword_create( &
397 : keyword, __LOCATION__, name="PBIAS", &
398 : description="The probability of swapping to an inner region in an AVBMC swap move for each molecule type.", &
399 : usage="PBIAS {real} {real} ... ", &
400 8530 : n_var=-1, type_of_var=real_t)
401 8530 : CALL section_add_keyword(section, keyword)
402 8530 : CALL keyword_release(keyword)
403 :
404 : CALL keyword_create(keyword, __LOCATION__, name="AVBMC_ATOM", &
405 : description="The target atom for an AVBMC swap move for each molecule type.", &
406 : usage="AVBMC_ATOM {integer} {integer} ... ", &
407 8530 : n_var=-1, type_of_var=integer_t)
408 8530 : CALL section_add_keyword(section, keyword)
409 8530 : CALL keyword_release(keyword)
410 :
411 : CALL keyword_create(keyword, __LOCATION__, name="AVBMC_RMIN", &
412 : description="The inner radius for an AVBMC swap move, in angstroms for every molecule type.", &
413 : usage="AVBMC_RMIN {real} {real} ... ", &
414 8530 : n_var=-1, type_of_var=real_t)
415 8530 : CALL section_add_keyword(section, keyword)
416 8530 : CALL keyword_release(keyword)
417 :
418 : CALL keyword_create(keyword, __LOCATION__, name="AVBMC_RMAX", &
419 : description="The outer radius for an AVBMC swap move, in angstroms, for every molecule type.", &
420 : usage="AVBMC_RMAX {real} {real} ... ", &
421 8530 : n_var=-1, type_of_var=real_t)
422 8530 : CALL section_add_keyword(section, keyword)
423 8530 : CALL keyword_release(keyword)
424 :
425 8530 : END SUBROUTINE create_avbmc_section
426 :
427 : ! **************************************************************************************************
428 : !> \brief ...
429 : !> \param section will contain the probabilities for attempting each move
430 : !> type in Monte Carlo
431 : !> \author matt
432 : ! **************************************************************************************************
433 8530 : SUBROUTINE create_move_prob_section(section)
434 : TYPE(section_type), POINTER :: section
435 :
436 : TYPE(keyword_type), POINTER :: keyword
437 : TYPE(section_type), POINTER :: subsection
438 :
439 8530 : CPASSERT(.NOT. ASSOCIATED(section))
440 :
441 : CALL section_create(section, __LOCATION__, name="move_probabilities", &
442 : description="Parameters for fraction of moves performed for each move type.", &
443 8530 : n_keywords=5, n_subsections=2, repeats=.FALSE.)
444 :
445 8530 : NULLIFY (keyword, subsection)
446 :
447 : CALL keyword_create(keyword, __LOCATION__, name="PMHMC", &
448 : description="The probability of attempting a hybrid MC move.", &
449 : usage="PMHMC {real}", &
450 8530 : type_of_var=real_t, default_r_val=0.0E0_dp)
451 8530 : CALL section_add_keyword(section, keyword)
452 8530 : CALL keyword_release(keyword)
453 :
454 : CALL keyword_create(keyword, __LOCATION__, name="PMTRANS", &
455 : description="The probability of attempting a molecule translation.", &
456 : usage="PMTRANS {real}", &
457 8530 : type_of_var=real_t)
458 8530 : CALL section_add_keyword(section, keyword)
459 8530 : CALL keyword_release(keyword)
460 :
461 : CALL keyword_create(keyword, __LOCATION__, name="PMCLTRANS", &
462 : description="The probability of attempting a cluster translation.", &
463 : usage="PMCLTRANS {real}", &
464 8530 : type_of_var=real_t, default_r_val=0.0E0_dp)
465 8530 : CALL section_add_keyword(section, keyword)
466 8530 : CALL keyword_release(keyword)
467 :
468 : CALL keyword_create(keyword, __LOCATION__, name="PMAVBMC", &
469 : description="The probability of attempting an AVBMC swap move.", &
470 : usage="PMAVBMC {real}", &
471 8530 : default_r_val=0.0E0_dp)
472 8530 : CALL section_add_keyword(section, keyword)
473 8530 : CALL keyword_release(keyword)
474 :
475 : CALL keyword_create(keyword, __LOCATION__, name="PMTRAION", &
476 : description="The probability of attempting a conformational change.", &
477 : usage="PMTRAION {real}", &
478 8530 : type_of_var=real_t)
479 8530 : CALL section_add_keyword(section, keyword)
480 8530 : CALL keyword_release(keyword)
481 :
482 : CALL keyword_create(keyword, __LOCATION__, name="PMSWAP", &
483 : description="The probability of attempting a swap move.", &
484 : usage="PMSWAP {real}", &
485 8530 : type_of_var=real_t, default_r_val=0.0E0_dp)
486 8530 : CALL section_add_keyword(section, keyword)
487 8530 : CALL keyword_release(keyword)
488 :
489 : CALL keyword_create(keyword, __LOCATION__, name="PMVOLUME", &
490 : description="The probability of attempting a volume move.", &
491 : usage="PMVOLUME {real}", &
492 8530 : type_of_var=real_t, default_r_val=0.0E0_dp)
493 8530 : CALL section_add_keyword(section, keyword)
494 8530 : CALL keyword_release(keyword)
495 :
496 8530 : CALL create_mol_prob_section(subsection)
497 8530 : CALL section_add_subsection(section, subsection)
498 8530 : CALL section_release(subsection)
499 :
500 8530 : CALL create_box_prob_section(subsection)
501 8530 : CALL section_add_subsection(section, subsection)
502 8530 : CALL section_release(subsection)
503 :
504 8530 : END SUBROUTINE create_move_prob_section
505 :
506 : ! **************************************************************************************************
507 : !> \brief ...
508 : !> \param section will contain the probabilities for attempting various moves
509 : !> on the various molecule types present in the system
510 : !> \author matt
511 : ! **************************************************************************************************
512 8530 : SUBROUTINE create_mol_prob_section(section)
513 : TYPE(section_type), POINTER :: section
514 :
515 : TYPE(keyword_type), POINTER :: keyword
516 :
517 8530 : CPASSERT(.NOT. ASSOCIATED(section))
518 :
519 : CALL section_create(section, __LOCATION__, name="mol_probabilities", &
520 : description="Probabilities of attempting various moves types on "// &
521 : "the various molecular types present in the simulation.", &
522 8530 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
523 :
524 8530 : NULLIFY (keyword)
525 :
526 : CALL keyword_create(keyword, __LOCATION__, name="PMAVBMC_MOL", &
527 : description="The probability of attempting an AVBMC swap move on each molecule type.", &
528 : usage="PMAVBMC_MOL {real} {real} ... ", &
529 8530 : n_var=-1, type_of_var=real_t)
530 8530 : CALL section_add_keyword(section, keyword)
531 8530 : CALL keyword_release(keyword)
532 :
533 : CALL keyword_create(keyword, __LOCATION__, name="PMSWAP_MOL", &
534 : description="The probability of attempting a molecule swap of a given molecule type.", &
535 : usage="PMSWAP_MOL {real} {real} ... ", &
536 8530 : n_var=-1, type_of_var=real_t)
537 8530 : CALL section_add_keyword(section, keyword)
538 8530 : CALL keyword_release(keyword)
539 :
540 : CALL keyword_create(keyword, __LOCATION__, name="PMROT_MOL", &
541 : description="The probability of attempting a molecule rotation of a given molecule type.", &
542 : usage="PMROT_MOL {real} {real} ... ", &
543 8530 : n_var=-1, type_of_var=real_t)
544 8530 : CALL section_add_keyword(section, keyword)
545 8530 : CALL keyword_release(keyword)
546 :
547 : CALL keyword_create(keyword, __LOCATION__, name="PMTRAION_MOL", &
548 : description="The probability of attempting a conformational change of a given molecule type.", &
549 : usage="PMTRAION_MOL {real} {real} ... ", &
550 8530 : n_var=-1, type_of_var=real_t)
551 8530 : CALL section_add_keyword(section, keyword)
552 8530 : CALL keyword_release(keyword)
553 :
554 : CALL keyword_create(keyword, __LOCATION__, name="PMTRANS_MOL", &
555 : description="The probability of attempting a molecule translation of a given molecule type.", &
556 : usage="PMTRANS_MOL {real} {real} ... ", &
557 8530 : n_var=-1, type_of_var=real_t)
558 8530 : CALL section_add_keyword(section, keyword)
559 8530 : CALL keyword_release(keyword)
560 :
561 8530 : END SUBROUTINE create_mol_prob_section
562 :
563 : ! **************************************************************************************************
564 : !> \brief ...
565 : !> \param section will contain the probabilities for attempting various moves
566 : !> on the box where the variable is present
567 : !> \author matt
568 : ! **************************************************************************************************
569 8530 : SUBROUTINE create_box_prob_section(section)
570 : TYPE(section_type), POINTER :: section
571 :
572 : TYPE(keyword_type), POINTER :: keyword
573 :
574 8530 : CPASSERT(.NOT. ASSOCIATED(section))
575 :
576 : CALL section_create(section, __LOCATION__, name="BOX_PROBABILITIES", &
577 : description="Probabilities of attempting various moves types on "// &
578 : "the box.", &
579 8530 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
580 :
581 8530 : NULLIFY (keyword)
582 :
583 : CALL keyword_create(keyword, __LOCATION__, name="PMHMC_BOX", &
584 : description="The probability of attempting a HMC move on this box.", &
585 : usage="PMHMC_BOX {real}", &
586 8530 : type_of_var=real_t, default_r_val=1.0E0_dp)
587 8530 : CALL section_add_keyword(section, keyword)
588 8530 : CALL keyword_release(keyword)
589 :
590 : CALL keyword_create(keyword, __LOCATION__, name="PMVOL_BOX", &
591 : description="The probability of attempting a volume move on this box (GEMC_NpT).", &
592 : usage="PMVOL_BOX {real}", &
593 8530 : type_of_var=real_t, default_r_val=1.0E0_dp)
594 8530 : CALL section_add_keyword(section, keyword)
595 8530 : CALL keyword_release(keyword)
596 :
597 : CALL keyword_create(keyword, __LOCATION__, name="PMCLUS_BOX", &
598 : description="The probability of attempting a cluster move in this box", &
599 : usage="PMCLUS_BOX {real}", &
600 8530 : type_of_var=real_t, default_r_val=1.0E0_dp)
601 8530 : CALL section_add_keyword(section, keyword)
602 8530 : CALL keyword_release(keyword)
603 :
604 8530 : END SUBROUTINE create_box_prob_section
605 :
606 : ! **************************************************************************************************
607 : !> \brief ...
608 : !> \param section will contain the frequency for updating maximum
609 : !> displacements for various moves
610 : !> \author matt
611 : ! **************************************************************************************************
612 8530 : SUBROUTINE create_update_section(section)
613 : TYPE(section_type), POINTER :: section
614 :
615 : TYPE(keyword_type), POINTER :: keyword
616 :
617 8530 : CPASSERT(.NOT. ASSOCIATED(section))
618 :
619 : CALL section_create(section, __LOCATION__, name="MOVE_UPDATES", &
620 : description="Frequency for updating move maximum displacements.", &
621 8530 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
622 :
623 8530 : NULLIFY (keyword)
624 :
625 : CALL keyword_create(keyword, __LOCATION__, name="IUPVOLUME", &
626 : description="Every iupvolume steps update maximum volume displacement.", &
627 : usage="IUPVOLUME {integer}", &
628 8530 : default_i_val=10000)
629 8530 : CALL section_add_keyword(section, keyword)
630 8530 : CALL keyword_release(keyword)
631 :
632 : CALL keyword_create(keyword, __LOCATION__, name="IUPTRANS", &
633 : description="Every iuptrans steps update maximum "// &
634 : "translation/rotation/configurational changes.", &
635 : usage="IUPTRANS {integer}", &
636 8530 : default_i_val=10000)
637 8530 : CALL section_add_keyword(section, keyword)
638 8530 : CALL keyword_release(keyword)
639 :
640 : CALL keyword_create(keyword, __LOCATION__, name="IUPCLTRANS", &
641 : description="Every iupcltrans steps update maximum cluster translation.", &
642 : usage="IUPCLTRANS {integer}", &
643 8530 : default_i_val=10000)
644 8530 : CALL section_add_keyword(section, keyword)
645 8530 : CALL keyword_release(keyword)
646 :
647 8530 : END SUBROUTINE create_update_section
648 :
649 : ! **************************************************************************************************
650 : !> \brief ...
651 : !> \param section will contain the maximum displacements for various moves
652 : !> \author matt
653 : ! **************************************************************************************************
654 8530 : SUBROUTINE create_max_disp_section(section)
655 : TYPE(section_type), POINTER :: section
656 :
657 : TYPE(section_type), POINTER :: subsection
658 :
659 8530 : CPASSERT(.NOT. ASSOCIATED(section))
660 :
661 : CALL section_create(section, __LOCATION__, name="max_displacements", &
662 : description="The maximum displacements for all attempted moves.", &
663 8530 : n_keywords=1, n_subsections=2, repeats=.FALSE.)
664 :
665 8530 : NULLIFY (subsection)
666 :
667 8530 : CALL create_mol_disp_section(subsection)
668 8530 : CALL section_add_subsection(section, subsection)
669 8530 : CALL section_release(subsection)
670 :
671 8530 : CALL create_box_disp_section(subsection)
672 8530 : CALL section_add_subsection(section, subsection)
673 8530 : CALL section_release(subsection)
674 :
675 8530 : END SUBROUTINE create_max_disp_section
676 :
677 : ! **************************************************************************************************
678 : !> \brief ...
679 : !> \param section will contain the maximum displacements for all moves which
680 : !> require a value for each molecule type
681 : !> \author matt
682 : ! **************************************************************************************************
683 8530 : SUBROUTINE create_mol_disp_section(section)
684 : TYPE(section_type), POINTER :: section
685 :
686 : TYPE(keyword_type), POINTER :: keyword
687 :
688 8530 : CPASSERT(.NOT. ASSOCIATED(section))
689 :
690 : CALL section_create(section, __LOCATION__, name="mol_displacements", &
691 : description="Maximum displacements for every move type that requires "// &
692 : "a value for each molecular type in the simulation.", &
693 8530 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
694 :
695 8530 : NULLIFY (keyword)
696 :
697 : CALL keyword_create(keyword, __LOCATION__, name="RMBOND", &
698 : description="Maximum bond length displacement, in angstroms, for each molecule type.", &
699 : usage="RMBOND {real} {real} ... ", &
700 8530 : n_var=-1, type_of_var=real_t)
701 8530 : CALL section_add_keyword(section, keyword)
702 8530 : CALL keyword_release(keyword)
703 :
704 : CALL keyword_create(keyword, __LOCATION__, name="RMANGLE", &
705 : description="Maximum bond angle displacement, in degrees, for each molecule type.", &
706 : usage="RMANGLE {real} {real} ...", &
707 8530 : n_var=-1, type_of_var=real_t)
708 8530 : CALL section_add_keyword(section, keyword)
709 8530 : CALL keyword_release(keyword)
710 :
711 : CALL keyword_create(keyword, __LOCATION__, name="RMDIHEDRAL", &
712 : description="Maximum dihedral angle distplacement, in degrees, for each molecule type.", &
713 : usage="RMDIHEDRAL {real} {real} ... ", &
714 8530 : n_var=-1, type_of_var=real_t)
715 8530 : CALL section_add_keyword(section, keyword)
716 8530 : CALL keyword_release(keyword)
717 :
718 : CALL keyword_create(keyword, __LOCATION__, name="RMROT", &
719 : description="Maximum rotational displacement, in degrees, for each molecule type.", &
720 : usage="RMROT {real} {real} ... ", &
721 8530 : n_var=-1, type_of_var=real_t)
722 8530 : CALL section_add_keyword(section, keyword)
723 8530 : CALL keyword_release(keyword)
724 :
725 : CALL keyword_create(keyword, __LOCATION__, name="RMTRANS", &
726 : description="Maximum translational displacement, in angstroms, for each molecule type.", &
727 : usage="RMTRANS {real} {real} ...", &
728 8530 : n_var=-1, type_of_var=real_t)
729 8530 : CALL section_add_keyword(section, keyword)
730 8530 : CALL keyword_release(keyword)
731 :
732 8530 : END SUBROUTINE create_mol_disp_section
733 :
734 : ! **************************************************************************************************
735 : !> \brief ...
736 : !> \param section will contain the maximum displacements for any move that
737 : !> is done on each simulation box
738 : !> \author matt
739 : ! **************************************************************************************************
740 8530 : SUBROUTINE create_box_disp_section(section)
741 : TYPE(section_type), POINTER :: section
742 :
743 : TYPE(keyword_type), POINTER :: keyword
744 :
745 8530 : CPASSERT(.NOT. ASSOCIATED(section))
746 :
747 : CALL section_create(section, __LOCATION__, name="BOX_DISPLACEMENTS", &
748 : description="Maximum displacements for any move that is performed on each"// &
749 : " simulation box.", &
750 8530 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
751 :
752 8530 : NULLIFY (keyword)
753 :
754 : CALL keyword_create(keyword, __LOCATION__, name="RMVOLUME", &
755 : description="Maximum volume displacement, in angstrom**3.", &
756 : usage="RMVOLUME {real}", &
757 8530 : type_of_var=real_t)
758 8530 : CALL section_add_keyword(section, keyword)
759 8530 : CALL keyword_release(keyword)
760 :
761 : CALL keyword_create(keyword, __LOCATION__, name="RMCLTRANS", &
762 : description="Maximum translational displacement, in angstroms, for each cluster.", &
763 : usage="RMCLTRANS {real}", &
764 8530 : default_r_val=1.0E0_dp)
765 8530 : CALL section_add_keyword(section, keyword)
766 8530 : CALL keyword_release(keyword)
767 :
768 8530 : END SUBROUTINE create_box_disp_section
769 :
770 : ! **************************************************************************************************
771 : !> \brief creates the geometry optimization section
772 : !> \param section the section to be created
773 : !> \param location ...
774 : !> \param label ...
775 : !> \param description ...
776 : !> \param just_optimizers ...
777 : !> \param use_model_hessian ...
778 : !> \par History
779 : !> 01.2020 keywords related to Space Group Symmetry added [pcazade]
780 : !> \author teo
781 : ! **************************************************************************************************
782 34120 : RECURSIVE SUBROUTINE create_geoopt_section(section, location, label, description, just_optimizers, use_model_hessian)
783 : TYPE(section_type), POINTER :: section
784 : CHARACTER(LEN=*), INTENT(IN) :: location, label, description
785 : LOGICAL, INTENT(IN) :: just_optimizers, use_model_hessian
786 :
787 : TYPE(keyword_type), POINTER :: keyword
788 : TYPE(section_type), POINTER :: print_key, subsection
789 :
790 34120 : CPASSERT(.NOT. ASSOCIATED(section))
791 : CALL section_create(section, location=location, name=label, description=description, &
792 34120 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
793 :
794 34120 : NULLIFY (keyword)
795 34120 : IF (.NOT. just_optimizers) THEN
796 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
797 : description="Specify which kind of geometry optimization to perform", &
798 : usage="TYPE (MINIMIZATION|TRANSITION_STATE)", &
799 : enum_c_vals=s2a("MINIMIZATION", "TRANSITION_STATE"), &
800 : enum_desc=s2a("Performs a geometry minimization.", &
801 : "Performs a transition state optimization."), &
802 : enum_i_vals=(/default_minimization_method_id, default_ts_method_id/), &
803 8530 : default_i_val=default_minimization_method_id)
804 8530 : CALL section_add_keyword(section, keyword)
805 8530 : CALL keyword_release(keyword)
806 : END IF
807 :
808 : CALL keyword_create( &
809 : keyword, __LOCATION__, name="OPTIMIZER", &
810 : variants=(/"MINIMIZER"/), &
811 : citations=(/Byrd1995/), &
812 : description="Specify which method to use to perform a geometry optimization.", &
813 : usage="OPTIMIZER {BFGS|LBFGS|CG}", &
814 : enum_c_vals=s2a("BFGS", "LBFGS", "CG"), &
815 : enum_desc=s2a("Most efficient minimizer, but only for 'small' systems, "// &
816 : "as it relies on diagonalization of a full Hessian matrix", &
817 : "Limited-memory variant of BFGS suitable for large systems. "// &
818 : "Not as well fine-tuned but can be more robust.", &
819 : "conjugate gradients, robust minimizer (depending on the line search) also OK for large systems"), &
820 : enum_i_vals=(/default_bfgs_method_id, default_lbfgs_method_id, default_cg_method_id/), &
821 102360 : default_i_val=default_bfgs_method_id)
822 34120 : CALL section_add_keyword(section, keyword)
823 34120 : CALL keyword_release(keyword)
824 :
825 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
826 : description="Specifies the maximum number of geometry optimization steps. "// &
827 : "One step might imply several force evaluations for the CG and LBFGS optimizers.", &
828 : usage="MAX_ITER {integer}", &
829 34120 : default_i_val=200)
830 34120 : CALL section_add_keyword(section, keyword)
831 34120 : CALL keyword_release(keyword)
832 :
833 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DR", &
834 : description="Convergence criterion for the maximum geometry change "// &
835 : "between the current and the last optimizer iteration.", &
836 : usage="MAX_DR {real}", &
837 34120 : default_r_val=0.0030_dp, unit_str="bohr")
838 34120 : CALL section_add_keyword(section, keyword)
839 34120 : CALL keyword_release(keyword)
840 :
841 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FORCE", &
842 : description="Convergence criterion for the maximum force component of the current configuration.", &
843 : usage="MAX_FORCE {real}", &
844 34120 : default_r_val=0.00045_dp, unit_str="hartree/bohr")
845 34120 : CALL section_add_keyword(section, keyword)
846 34120 : CALL keyword_release(keyword)
847 :
848 : CALL keyword_create(keyword, __LOCATION__, name="RMS_DR", &
849 : description="Convergence criterion for the root mean square (RMS) geometry"// &
850 : " change between the current and the last optimizer iteration.", &
851 : usage="RMS_DR {real}", unit_str="bohr", &
852 34120 : default_r_val=0.0015_dp)
853 34120 : CALL section_add_keyword(section, keyword)
854 34120 : CALL keyword_release(keyword)
855 :
856 : CALL keyword_create(keyword, __LOCATION__, name="RMS_FORCE", &
857 : description="Convergence criterion for the root mean square (RMS) force of the current configuration.", &
858 : usage="RMS_FORCE {real}", unit_str="hartree/bohr", &
859 34120 : default_r_val=0.00030_dp)
860 34120 : CALL section_add_keyword(section, keyword)
861 34120 : CALL keyword_release(keyword)
862 :
863 : CALL keyword_create(keyword, __LOCATION__, name="step_start_val", &
864 : description="The starting step value for the "//TRIM(label)//" module.", &
865 34120 : usage="step_start_val <integer>", default_i_val=0)
866 34120 : CALL section_add_keyword(section, keyword)
867 34120 : CALL keyword_release(keyword)
868 :
869 : ! collects keywords related to Space Group Symmetry
870 : CALL keyword_create( &
871 : keyword, __LOCATION__, name="KEEP_SPACE_GROUP", &
872 : description="Detect space group of the system and preserve it during optimization. "// &
873 : "The space group symmetry is applied to coordinates, forces, and the stress tensor. "// &
874 : "It works for supercell. It does not affect/reduce computational cost. "// &
875 : "Use EPS_SYMMETRY to adjust the detection threshold.", &
876 : usage="KEEP_SPACE_GROUP .TRUE.", &
877 34120 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., repeats=.FALSE.)
878 34120 : CALL section_add_keyword(section, keyword)
879 34120 : CALL keyword_release(keyword)
880 :
881 : ! collects keywords related to precision for finding the space group
882 : CALL keyword_create( &
883 : keyword, __LOCATION__, name="EPS_SYMMETRY", &
884 : description="Accuracy for space group determination. EPS_SYMMETRY is dimensionless. "// &
885 : "Roughly speaking, two scaled (fractional) atomic positions v1, v2 are considered identical if |v1 - v2| < EPS_SYMMETRY. ", &
886 : usage="EPS_SYMMETRY {REAL}", &
887 34120 : default_r_val=1.e-4_dp, repeats=.FALSE.)
888 34120 : CALL section_add_keyword(section, keyword)
889 34120 : CALL keyword_release(keyword)
890 :
891 : ! collects keywords related to reduction of symmetry due to an external field
892 : CALL keyword_create( &
893 : keyword, __LOCATION__, name="SYMM_REDUCTION", &
894 : description="Direction of the external static electric field. "// &
895 : "Some symmetry operations are not compatible with the direction of an electric field. "// &
896 : "These operations are used when enforcing the space group.", &
897 : usage="SYMM_REDUCTION 0.0 0.0 0.0", &
898 : repeats=.FALSE., n_var=3, &
899 34120 : type_of_var=real_t, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
900 34120 : CALL section_add_keyword(section, keyword)
901 34120 : CALL keyword_release(keyword)
902 :
903 : ! collects keywords related to ranges of atoms to symmetrize
904 : CALL keyword_create( &
905 : keyword, __LOCATION__, name="SYMM_EXCLUDE_RANGE", &
906 : description="Range of atoms to exclude from space group symmetry. "// &
907 : "These atoms are excluded from both identification and enforcement. "// &
908 : "This keyword can be repeated.", &
909 34120 : repeats=.TRUE., usage="SYMM_EXCLUDE_RANGE {Int} {Int}", type_of_var=integer_t, n_var=2)
910 34120 : CALL section_add_keyword(section, keyword)
911 34120 : CALL keyword_release(keyword)
912 :
913 : CALL keyword_create( &
914 : keyword, __LOCATION__, name="SPGR_PRINT_ATOMS", &
915 : description="Print equivalent atoms list for each space group symmetry operation.", &
916 34120 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
917 34120 : CALL section_add_keyword(section, keyword)
918 34120 : CALL keyword_release(keyword)
919 :
920 34120 : CALL create_lbfgs_section(subsection)
921 34120 : CALL section_add_subsection(section, subsection)
922 34120 : CALL section_release(subsection)
923 :
924 34120 : CALL create_cg_section(subsection)
925 34120 : CALL section_add_subsection(section, subsection)
926 34120 : CALL section_release(subsection)
927 :
928 34120 : CALL create_bfgs_section(subsection, use_model_hessian)
929 34120 : CALL section_add_subsection(section, subsection)
930 34120 : CALL section_release(subsection)
931 :
932 34120 : IF (.NOT. just_optimizers) THEN
933 : ! Transition states section
934 8530 : CALL create_ts_section(subsection)
935 8530 : CALL section_add_subsection(section, subsection)
936 8530 : CALL section_release(subsection)
937 :
938 : ! Create the PRINT subsection
939 8530 : NULLIFY (subsection)
940 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
941 : description="Controls the printing properties during a geometry optimization run", &
942 8530 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
943 8530 : NULLIFY (print_key)
944 : CALL cp_print_key_section_create( &
945 : print_key, __LOCATION__, "program_run_info", &
946 : description="Controls the printing of basic information during the Geometry Optimization", &
947 8530 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
948 8530 : CALL section_add_subsection(subsection, print_key)
949 8530 : CALL section_release(print_key)
950 8530 : CALL section_add_subsection(section, subsection)
951 8530 : CALL section_release(subsection)
952 : END IF
953 :
954 34120 : END SUBROUTINE create_geoopt_section
955 :
956 : ! **************************************************************************************************
957 : !> \brief creates the section for the shell-core optimization
958 : !> \param section the section to be created
959 : !> \author Caino
960 : ! **************************************************************************************************
961 8530 : SUBROUTINE create_shellcore_opt_section(section)
962 : TYPE(section_type), POINTER :: section
963 :
964 : TYPE(section_type), POINTER :: print_key, subsection
965 :
966 : CALL create_geoopt_section( &
967 : section, __LOCATION__, label="SHELL_OPT", &
968 : description="This section sets the environment for the optimization of the shell-core distances"// &
969 : " that might turn to be necessary along a MD run using a shell-model potential."// &
970 : " The optimization procedure is activated when at least one of the shell-core"// &
971 : " pairs becomes too elongated, i.e. when the assumption of point dipole is not longer valid.", &
972 : just_optimizers=.TRUE., &
973 8530 : use_model_hessian=.FALSE.)
974 :
975 8530 : NULLIFY (print_key, subsection)
976 :
977 : ! Create the PRINT subsection
978 : NULLIFY (subsection)
979 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
980 : description="Controls the printing properties during a shell-core optimization procedure", &
981 8530 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
982 8530 : NULLIFY (print_key)
983 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
984 : description="Controls the printing of basic information during the Optimization", &
985 8530 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
986 8530 : CALL section_add_subsection(subsection, print_key)
987 8530 : CALL section_release(print_key)
988 8530 : CALL section_add_subsection(section, subsection)
989 8530 : CALL section_release(subsection)
990 :
991 8530 : END SUBROUTINE create_shellcore_opt_section
992 :
993 : ! **************************************************************************************************
994 : !> \brief creates the section for the cell optimization
995 : !> \param section the section to be created
996 : !> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
997 : ! **************************************************************************************************
998 8530 : SUBROUTINE create_cell_opt_section(section)
999 : TYPE(section_type), POINTER :: section
1000 :
1001 : TYPE(keyword_type), POINTER :: keyword
1002 : TYPE(section_type), POINTER :: print_key, subsection
1003 :
1004 : CALL create_geoopt_section(section, __LOCATION__, label="CELL_OPT", &
1005 : description="This section sets the environment for the optimization of the simulation cell."// &
1006 : " Two possible schemes are available: (1) Zero temperature optimization;"// &
1007 : " (2) Finite temperature optimization.", &
1008 : just_optimizers=.TRUE., &
1009 8530 : use_model_hessian=.FALSE.)
1010 :
1011 8530 : NULLIFY (keyword, print_key, subsection)
1012 : CALL keyword_create( &
1013 : keyword, __LOCATION__, name="TYPE", &
1014 : description="Specify which kind of method to use for the optimization of the simulation cell", &
1015 : usage="TYPE (GEO_OPT|MD|DIRECT_CELL_OPT)", &
1016 : enum_c_vals=s2a("GEO_OPT", "MD", "DIRECT_CELL_OPT"), &
1017 : enum_desc=s2a( &
1018 : "Performs a geometry optimization (the GEO_OPT section must be defined) between cell optimization steps."// &
1019 : " The stress tensor is computed at the optimized geometry.", &
1020 : "Performs a molecular dynamics run (the MD section needs must defined) for computing the stress tensor"// &
1021 : " used for the cell optimization.", &
1022 : "Performs a geometry and cell optimization at the same time."// &
1023 : " The stress tensor is computed at every step"), &
1024 : enum_i_vals=(/default_cell_geo_opt_id, default_cell_md_id, default_cell_direct_id/), &
1025 8530 : default_i_val=default_cell_direct_id)
1026 8530 : CALL section_add_keyword(section, keyword)
1027 8530 : CALL keyword_release(keyword)
1028 :
1029 : CALL keyword_create( &
1030 : keyword, __LOCATION__, name="EXTERNAL_PRESSURE", &
1031 : description="Specifies the external pressure (1 value or the full 9 components of the pressure tensor) "// &
1032 : "applied during the cell optimization.", &
1033 : usage="EXTERNAL_PRESSURE {REAL} .. {REAL}", unit_str="bar", &
1034 : default_r_vals=(/cp_unit_to_cp2k(100.0_dp, "bar"), 0.0_dp, 0.0_dp, &
1035 : 0.0_dp, cp_unit_to_cp2k(100.0_dp, "bar"), 0.0_dp, &
1036 85300 : 0.0_dp, 0.0_dp, cp_unit_to_cp2k(100.0_dp, "bar")/), n_var=-1)
1037 8530 : CALL section_add_keyword(section, keyword)
1038 8530 : CALL keyword_release(keyword)
1039 :
1040 : CALL keyword_create( &
1041 : keyword, __LOCATION__, name="KEEP_ANGLES", &
1042 : description="Keep angles between the cell vectors constant, but allow the lengths of the"// &
1043 : " cell vectors to change independently."// &
1044 : " Albeit general, this is most useful for triclinic cells, to enforce higher symmetry, see KEEP_SYMMETRY.", &
1045 8530 : usage="KEEP_ANGLES TRUE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1046 8530 : CALL section_add_keyword(section, keyword)
1047 8530 : CALL keyword_release(keyword)
1048 :
1049 : CALL keyword_create(keyword, __LOCATION__, name="KEEP_SYMMETRY", &
1050 : description="Keep the requested initial cell symmetry (e.g. during a cell optimisation). "// &
1051 : "The initial symmetry must be specified in the &CELL section.", &
1052 8530 : usage="KEEP_SYMMETRY yes", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1053 8530 : CALL section_add_keyword(section, keyword)
1054 8530 : CALL keyword_release(keyword)
1055 :
1056 : CALL keyword_create( &
1057 : keyword, __LOCATION__, name="CONSTRAINT", &
1058 : description="Imposes a constraint on the pressure tensor by fixing the specified cell components.", &
1059 : usage="CONSTRAINT (none|x|y|z|xy|xz|yz)", &
1060 : enum_desc=s2a("Fix nothing", &
1061 : "Fix only x component", &
1062 : "Fix only y component", &
1063 : "Fix only z component", &
1064 : "Fix x and y component", &
1065 : "Fix x and z component", &
1066 : "Fix y and z component"), &
1067 : enum_c_vals=s2a("NONE", "X", "Y", "Z", "XY", "XZ", "YZ"), &
1068 : enum_i_vals=(/fix_none, fix_x, fix_y, fix_z, fix_xy, fix_xz, fix_yz/), &
1069 8530 : default_i_val=fix_none)
1070 8530 : CALL section_add_keyword(section, keyword)
1071 8530 : CALL keyword_release(keyword)
1072 :
1073 : CALL keyword_create(keyword, __LOCATION__, name="PRESSURE_TOLERANCE", &
1074 : description="Specifies the Pressure tolerance (compared to the external pressure) to achieve "// &
1075 : "during the cell optimization.", &
1076 : usage="PRESSURE_TOLERANCE {REAL}", unit_str="bar", &
1077 8530 : default_r_val=cp_unit_to_cp2k(100.0_dp, "bar"))
1078 8530 : CALL section_add_keyword(section, keyword)
1079 8530 : CALL keyword_release(keyword)
1080 :
1081 : ! Create the PRINT subsection
1082 8530 : NULLIFY (subsection)
1083 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1084 : description="Controls the printing properties during a geometry optimization run", &
1085 8530 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
1086 8530 : NULLIFY (print_key)
1087 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
1088 : description="Controls the printing of basic information during the Geometry Optimization", &
1089 8530 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1090 8530 : CALL section_add_subsection(subsection, print_key)
1091 8530 : CALL section_release(print_key)
1092 : CALL cp_print_key_section_create(print_key, __LOCATION__, "cell", &
1093 : description="Controls the printing of the cell eveytime a calculation using a new cell is started.", &
1094 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__", &
1095 8530 : unit_str="angstrom")
1096 8530 : CALL section_add_subsection(subsection, print_key)
1097 8530 : CALL section_release(print_key)
1098 8530 : CALL section_add_subsection(section, subsection)
1099 8530 : CALL section_release(subsection)
1100 :
1101 8530 : END SUBROUTINE create_cell_opt_section
1102 :
1103 : ! **************************************************************************************************
1104 : !> \brief creates the section for tuning transition states search
1105 : !> \param section the section to be created
1106 : !> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1107 : ! **************************************************************************************************
1108 8530 : SUBROUTINE create_ts_section(section)
1109 : TYPE(section_type), POINTER :: section
1110 :
1111 : TYPE(keyword_type), POINTER :: keyword
1112 : TYPE(section_type), POINTER :: print_key, subsection, subsection2, &
1113 : subsection3
1114 :
1115 : ! Create the Transition State subsection
1116 :
1117 8530 : NULLIFY (section, keyword, subsection, subsection2)
1118 : CALL section_create(section, __LOCATION__, name="TRANSITION_STATE", &
1119 : description="Specifies parameters to perform a transition state search", &
1120 8530 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1121 :
1122 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
1123 : description="Specify which kind of method to use for locating transition states", &
1124 : citations=(/Henkelman1999/), &
1125 : usage="TYPE (DIMER)", &
1126 : enum_c_vals=s2a("DIMER"), &
1127 : enum_desc=s2a("Uses the dimer method to optimize transition states."), &
1128 : enum_i_vals=(/default_dimer_method_id/), &
1129 17060 : default_i_val=default_dimer_method_id)
1130 8530 : CALL section_add_keyword(section, keyword)
1131 8530 : CALL keyword_release(keyword)
1132 :
1133 : CALL section_create(subsection, __LOCATION__, name="DIMER", &
1134 : description="Specifies parameters for Dimer Method", &
1135 8530 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1136 :
1137 : CALL keyword_create(keyword, __LOCATION__, name="DR", &
1138 : description="This keyword sets the value for the DR parameter.", &
1139 : usage="DR {real}", unit_str='angstrom', &
1140 8530 : default_r_val=cp_unit_to_cp2k(0.01_dp, "angstrom"))
1141 8530 : CALL section_add_keyword(subsection, keyword)
1142 8530 : CALL keyword_release(keyword)
1143 :
1144 : CALL keyword_create(keyword, __LOCATION__, name="INTERPOLATE_GRADIENT", &
1145 : description="This keyword controls the interpolation of the gradient whenever possible"// &
1146 : " during the optimization of the Dimer. The use of this keywords saves 1 evaluation"// &
1147 : " of energy/forces.", usage="INTERPOLATE_GRADIENT {logical}", default_l_val=.TRUE., &
1148 8530 : lone_keyword_l_val=.TRUE.)
1149 8530 : CALL section_add_keyword(subsection, keyword)
1150 8530 : CALL keyword_release(keyword)
1151 :
1152 : CALL keyword_create(keyword, __LOCATION__, name="ANGLE_TOLERANCE", &
1153 : description="This keyword sets the value of the tolerance angle for the line search"// &
1154 : " performed to optimize the orientation of the dimer.", &
1155 : usage="ANGLE_TOL {real}", unit_str='rad', &
1156 8530 : default_r_val=cp_unit_to_cp2k(5.0_dp, "deg"))
1157 8530 : CALL section_add_keyword(subsection, keyword)
1158 8530 : CALL keyword_release(keyword)
1159 :
1160 : CALL keyword_create(keyword, __LOCATION__, name="K-DIMER", &
1161 : description="This keyword activates the constrained k-dimer translation"// &
1162 : " J. Chem. Phys. 141, 164111 (2014).", &
1163 : citations=(/Henkelman2014/), &
1164 : usage="K-DIMER {logica}", &
1165 : default_l_val=.FALSE., &
1166 17060 : lone_keyword_l_val=.FALSE.)
1167 8530 : CALL section_add_keyword(subsection, keyword)
1168 8530 : CALL keyword_release(keyword)
1169 :
1170 : CALL keyword_create(keyword, __LOCATION__, name="BETA", &
1171 : description="Exponential factor for the switching function used in K-DIMER", &
1172 : usage="BETA {real}", &
1173 : default_r_val=5.0_dp, &
1174 8530 : lone_keyword_r_val=5.0_dp)
1175 8530 : CALL section_add_keyword(subsection, keyword)
1176 8530 : CALL keyword_release(keyword)
1177 :
1178 : CALL create_geoopt_section( &
1179 : subsection2, __LOCATION__, label="ROT_OPT", &
1180 : description="This section sets the environment for the optimization of the rotation of the Dimer.", &
1181 : just_optimizers=.TRUE., &
1182 8530 : use_model_hessian=.FALSE.)
1183 8530 : NULLIFY (subsection3)
1184 : CALL section_create(subsection3, __LOCATION__, name="PRINT", &
1185 : description="Controls the printing properties during the dimer rotation optimization run", &
1186 8530 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
1187 8530 : NULLIFY (print_key)
1188 :
1189 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1190 : description="Controls the printing of basic information during the Geometry Optimization", &
1191 8530 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1192 8530 : CALL section_add_subsection(subsection3, print_key)
1193 8530 : CALL section_release(print_key)
1194 :
1195 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ROTATIONAL_INFO", &
1196 : description="Controls the printing basic info during the cleaning of the "// &
1197 : "rotational degrees of freedom.", print_level=low_print_level, &
1198 8530 : add_last=add_last_numeric, filename="__STD_OUT__")
1199 : CALL keyword_create(keyword, __LOCATION__, name="COORDINATES", &
1200 : description="Prints atomic coordinates after rotation", &
1201 8530 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1202 8530 : CALL section_add_keyword(print_key, keyword)
1203 8530 : CALL keyword_release(keyword)
1204 8530 : CALL section_add_subsection(subsection3, print_key)
1205 8530 : CALL section_release(print_key)
1206 :
1207 8530 : CALL section_add_subsection(subsection2, subsection3)
1208 8530 : CALL section_release(subsection3)
1209 8530 : CALL section_add_subsection(subsection, subsection2)
1210 8530 : CALL section_release(subsection2)
1211 :
1212 : CALL section_create(subsection2, __LOCATION__, name="DIMER_VECTOR", &
1213 : description="Specifies the initial dimer vector (used frequently to restart DIMER calculations)."// &
1214 : " If not provided the starting orientation of the dimer is chosen randomly.", &
1215 8530 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1216 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1217 : description="Specify on each line the components of the dimer vector.", repeats=.TRUE., &
1218 8530 : usage="{Real} {Real} {Real}", type_of_var=real_t, n_var=-1)
1219 8530 : CALL section_add_keyword(subsection2, keyword)
1220 8530 : CALL keyword_release(keyword)
1221 8530 : CALL section_add_subsection(subsection, subsection2)
1222 8530 : CALL section_release(subsection2)
1223 :
1224 8530 : CALL section_add_subsection(section, subsection)
1225 8530 : CALL section_release(subsection)
1226 :
1227 8530 : END SUBROUTINE create_ts_section
1228 :
1229 : ! **************************************************************************************************
1230 : !> \brief creates the BFGS section
1231 : !> \param section the section to be created
1232 : !> \param use_model_hessian ...
1233 : !> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1234 : ! **************************************************************************************************
1235 34120 : SUBROUTINE create_bfgs_section(section, use_model_hessian)
1236 : TYPE(section_type), POINTER :: section
1237 : LOGICAL, INTENT(IN) :: use_model_hessian
1238 :
1239 : TYPE(keyword_type), POINTER :: keyword
1240 : TYPE(section_type), POINTER :: print_key
1241 :
1242 : ! create the BFGS subsection
1243 :
1244 34120 : NULLIFY (section, keyword, print_key)
1245 : CALL section_create(section, __LOCATION__, name="BFGS", &
1246 : description="Provides parameters to tune the BFGS optimization", &
1247 34120 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1248 :
1249 : CALL keyword_create(keyword, __LOCATION__, name="TRUST_RADIUS", &
1250 : description="Trust radius used in BFGS. Previously set to 0.1. "// &
1251 : "Large values can lead to instabilities", &
1252 : usage="TRUST_RADIUS {real}", unit_str='angstrom', &
1253 34120 : default_r_val=cp_unit_to_cp2k(0.25_dp, "angstrom"))
1254 34120 : CALL section_add_keyword(section, keyword)
1255 34120 : CALL keyword_release(keyword)
1256 :
1257 : CALL keyword_create(keyword, __LOCATION__, name="USE_MODEL_HESSIAN", &
1258 : description="Uses a model Hessian as initial guess instead of a unit matrix."// &
1259 : " Should lead in general to improved convergence might be switched off for exotic cases", &
1260 : usage="USE_MODEL_HESSIAN", &
1261 34120 : default_l_val=use_model_hessian, lone_keyword_l_val=.TRUE.)
1262 34120 : CALL section_add_keyword(section, keyword)
1263 34120 : CALL keyword_release(keyword)
1264 :
1265 : CALL keyword_create(keyword, __LOCATION__, name="USE_RAT_FUN_OPT", &
1266 : description="Includes a rational function optimization to determine the step."// &
1267 : " Previously default but did not improve convergence in many cases", &
1268 : usage="USE_RAT_FUN_OPT", &
1269 34120 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1270 34120 : CALL section_add_keyword(section, keyword)
1271 34120 : CALL keyword_release(keyword)
1272 :
1273 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_HESSIAN", &
1274 : description="Controls the reading of the initial Hessian from file.", &
1275 : usage="RESTART_HESSIAN", &
1276 34120 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1277 34120 : CALL section_add_keyword(section, keyword)
1278 34120 : CALL keyword_release(keyword)
1279 :
1280 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_FILE_NAME", &
1281 : description="Specifies the name of the file used to read the initial Hessian.", &
1282 : usage="RESTART_FILE_NAME {filename}", &
1283 34120 : default_lc_val="")
1284 34120 : CALL section_add_keyword(section, keyword)
1285 34120 : CALL keyword_release(keyword)
1286 :
1287 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1288 : description="Controls the printing of Hessian Restart file", &
1289 : print_level=low_print_level, add_last=add_last_numeric, filename="BFGS", &
1290 34120 : common_iter_levels=2)
1291 34120 : CALL section_add_subsection(section, print_key)
1292 34120 : CALL section_release(print_key)
1293 :
1294 34120 : END SUBROUTINE create_bfgs_section
1295 :
1296 : ! **************************************************************************************************
1297 : !> \brief creates the CG section
1298 : !> \param section the section to be created
1299 : !> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1300 : ! **************************************************************************************************
1301 34120 : SUBROUTINE create_cg_section(section)
1302 : TYPE(section_type), POINTER :: section
1303 :
1304 : TYPE(keyword_type), POINTER :: keyword
1305 : TYPE(section_type), POINTER :: subsection, subsubsection
1306 :
1307 : ! create the CG subsection
1308 :
1309 34120 : NULLIFY (section, subsection, subsubsection, keyword)
1310 : CALL section_create(section, __LOCATION__, name="CG", &
1311 : description="Provides parameters to tune the conjugate gradient optimization", &
1312 34120 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1313 :
1314 : CALL keyword_create(keyword, __LOCATION__, name="MAX_STEEP_STEPS", &
1315 : description="Maximum number of steepest descent steps before starting the"// &
1316 : " conjugate gradients optimization.", &
1317 : usage="MAX_STEEP_STEPS {integer}", &
1318 34120 : default_i_val=0)
1319 34120 : CALL section_add_keyword(section, keyword)
1320 34120 : CALL keyword_release(keyword)
1321 :
1322 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_LIMIT", &
1323 : description="Cosine of the angle between two consecutive searching directions."// &
1324 : " If the angle during a CG optimization is less than the one corresponding to"// &
1325 : " to the RESTART_LIMIT the CG is reset and one step of steepest descent is"// &
1326 : " performed.", &
1327 : usage="RESTART_LIMIT {real}", &
1328 34120 : default_r_val=0.9_dp)
1329 34120 : CALL section_add_keyword(section, keyword)
1330 34120 : CALL keyword_release(keyword)
1331 :
1332 : CALL keyword_create(keyword, __LOCATION__, name="FLETCHER_REEVES", &
1333 : description="Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients", &
1334 : usage="FLETCHER-REEVES", &
1335 34120 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1336 34120 : CALL section_add_keyword(section, keyword)
1337 34120 : CALL keyword_release(keyword)
1338 :
1339 : ! Line Search section
1340 : CALL section_create(subsection, __LOCATION__, name="LINE_SEARCH", &
1341 : description="Provides parameters to tune the line search during the conjugate gradient optimization", &
1342 34120 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1343 :
1344 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
1345 : description="1D line search algorithm to be used with the CG optimizer,"// &
1346 : " in increasing order of robustness and cost. ", &
1347 : usage="TYPE GOLD", &
1348 : default_i_val=ls_gold, &
1349 : enum_c_vals=s2a("NONE", "2PNT", "3PNT", "GOLD", "FIT"), &
1350 : enum_desc=s2a("take fixed length steps", &
1351 : "extrapolate based on 2 points", &
1352 : "extrapolate based on on 3 points", &
1353 : "perform 1D golden section search of the minimum (very expensive)", &
1354 : "perform 1D fit of a parabola on several evaluation of energy "// &
1355 : "(very expensive and more robust vs numerical noise)"), &
1356 34120 : enum_i_vals=(/ls_none, ls_2pnt, ls_3pnt, ls_gold, ls_fit/))
1357 34120 : CALL section_add_keyword(subsection, keyword)
1358 34120 : CALL keyword_release(keyword)
1359 :
1360 : ! 2PNT
1361 34120 : NULLIFY (subsubsection)
1362 : CALL section_create(subsubsection, __LOCATION__, name="2PNT", &
1363 : description="Provides parameters to tune the line search for the two point based line search.", &
1364 34120 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1365 :
1366 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ALLOWED_STEP", &
1367 : description="Max allowed value for the line search step.", &
1368 : usage="MAX_ALLOWED_STEP {real}", unit_str="internal_cp2k", &
1369 34120 : default_r_val=0.25_dp)
1370 34120 : CALL section_add_keyword(subsubsection, keyword)
1371 34120 : CALL keyword_release(keyword)
1372 :
1373 : CALL keyword_create( &
1374 : keyword, __LOCATION__, name="LINMIN_GRAD_ONLY", &
1375 : description="Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).", &
1376 : usage="LINMIN_GRAD_ONLY T", &
1377 34120 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1378 34120 : CALL section_add_keyword(subsubsection, keyword)
1379 34120 : CALL keyword_release(keyword)
1380 :
1381 34120 : CALL section_add_subsection(subsection, subsubsection)
1382 34120 : CALL section_release(subsubsection)
1383 :
1384 : ! GOLD
1385 34120 : NULLIFY (subsubsection)
1386 : CALL section_create(subsubsection, __LOCATION__, name="GOLD", &
1387 : description="Provides parameters to tune the line search for the gold search.", &
1388 34120 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1389 :
1390 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_STEP", &
1391 : description="Initial step size used, e.g. for bracketing or minimizers. "// &
1392 : "Might need to be reduced for systems with close contacts", &
1393 : usage="INITIAL_STEP {real}", unit_str="internal_cp2k", &
1394 34120 : default_r_val=0.2_dp)
1395 34120 : CALL section_add_keyword(subsubsection, keyword)
1396 34120 : CALL keyword_release(keyword)
1397 :
1398 : CALL keyword_create(keyword, __LOCATION__, name="BRACK_LIMIT", &
1399 : description="Limit in 1D bracketing during line search in Conjugate Gradients Optimization.", &
1400 : usage="BRACK_LIMIT {real}", unit_str="internal_cp2k", &
1401 34120 : default_r_val=100.0_dp)
1402 34120 : CALL section_add_keyword(subsubsection, keyword)
1403 34120 : CALL keyword_release(keyword)
1404 :
1405 : CALL keyword_create(keyword, __LOCATION__, name="BRENT_TOL", &
1406 : description="Tolerance requested during Brent line search in Conjugate Gradients Optimization.", &
1407 : usage="BRENT_TOL {real}", unit_str="internal_cp2k", &
1408 34120 : default_r_val=0.01_dp)
1409 34120 : CALL section_add_keyword(subsubsection, keyword)
1410 34120 : CALL keyword_release(keyword)
1411 :
1412 : CALL keyword_create(keyword, __LOCATION__, name="BRENT_MAX_ITER", &
1413 : description="Maximum number of iterations in brent algorithm "// &
1414 : "(used for the line search in Conjugated Gradients Optimization)", &
1415 : usage="BRENT_MAX_ITER {integer}", &
1416 34120 : default_i_val=100)
1417 34120 : CALL section_add_keyword(subsubsection, keyword)
1418 34120 : CALL keyword_release(keyword)
1419 34120 : CALL section_add_subsection(subsection, subsubsection)
1420 34120 : CALL section_release(subsubsection)
1421 :
1422 34120 : CALL section_add_subsection(section, subsection)
1423 34120 : CALL section_release(subsection)
1424 34120 : END SUBROUTINE create_cg_section
1425 :
1426 : ! **************************************************************************************************
1427 : !> \brief creates the LBFGS section
1428 : !> \param section the section to be created
1429 : !> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1430 : ! **************************************************************************************************
1431 34120 : SUBROUTINE create_lbfgs_section(section)
1432 : TYPE(section_type), POINTER :: section
1433 :
1434 : TYPE(keyword_type), POINTER :: keyword
1435 :
1436 : ! create the LBFGS section
1437 :
1438 34120 : NULLIFY (section, keyword)
1439 : CALL section_create(section, __LOCATION__, name="LBFGS", &
1440 : description="Provides parameters to tune the limited memory BFGS (LBFGS) optimization", &
1441 : n_keywords=0, n_subsections=1, repeats=.FALSE., &
1442 68240 : citations=(/Byrd1995/))
1443 :
1444 : CALL keyword_create(keyword, __LOCATION__, name="MAX_H_RANK", &
1445 : description="Maximum rank (and consequently size) of the "// &
1446 : "approximate Hessian matrix used by the LBFGS optimizer. "// &
1447 : "Larger values (e.g. 30) will accelerate the convergence behaviour "// &
1448 : "at the cost of a larger memory consumption.", &
1449 : usage="MAX_H_RANK {integer}", &
1450 34120 : default_i_val=5)
1451 34120 : CALL section_add_keyword(section, keyword)
1452 34120 : CALL keyword_release(keyword)
1453 :
1454 : CALL keyword_create(keyword, __LOCATION__, name="MAX_F_PER_ITER", &
1455 : description="Maximum number of force evaluations per iteration"// &
1456 : " (used for the line search)", &
1457 : usage="MAX_F_PER_ITER {integer}", &
1458 34120 : default_i_val=20)
1459 34120 : CALL section_add_keyword(section, keyword)
1460 34120 : CALL keyword_release(keyword)
1461 :
1462 : CALL keyword_create(keyword, __LOCATION__, name="WANTED_PROJ_GRADIENT", &
1463 : description="Convergence criterion (overrides the general ones):"// &
1464 : " Requested norm threshold of the gradient multiplied"// &
1465 : " by the approximate Hessian.", &
1466 : usage="WANTED_PROJ_GRADIENT {real}", unit_str="internal_cp2k", &
1467 34120 : default_r_val=1.0E-16_dp)
1468 34120 : CALL section_add_keyword(section, keyword)
1469 34120 : CALL keyword_release(keyword)
1470 :
1471 : CALL keyword_create(keyword, __LOCATION__, name="WANTED_REL_F_ERROR", &
1472 : description="Convergence criterion (overrides the general ones):"// &
1473 : " Requested relative error on the objective function"// &
1474 : " of the optimizer (the energy)", &
1475 : usage="WANTED_REL_F_ERROR {real}", unit_str="internal_cp2k", &
1476 34120 : default_r_val=1.0E-16_dp)
1477 34120 : CALL section_add_keyword(section, keyword)
1478 34120 : CALL keyword_release(keyword)
1479 :
1480 : CALL keyword_create( &
1481 : keyword, __LOCATION__, name="TRUST_RADIUS", &
1482 : description="Trust radius used in LBFGS. Not completely in depth tested. Negativ values means no trust radius is used.", &
1483 : usage="TRUST_RADIUS {real}", unit_str='angstrom', &
1484 34120 : default_r_val=-1.0_dp)
1485 34120 : CALL section_add_keyword(section, keyword)
1486 34120 : CALL keyword_release(keyword)
1487 :
1488 34120 : END SUBROUTINE create_lbfgs_section
1489 :
1490 : ! **************************************************************************************************
1491 : !> \brief creates the flexible_partitioning section
1492 : !> \param section the section to be created
1493 : !> \author Joost VandeVondele [04.2006]
1494 : ! **************************************************************************************************
1495 8530 : SUBROUTINE create_fp_section(section)
1496 : TYPE(section_type), POINTER :: section
1497 :
1498 : TYPE(keyword_type), POINTER :: keyword
1499 : TYPE(section_type), POINTER :: print_key
1500 :
1501 8530 : CPASSERT(.NOT. ASSOCIATED(section))
1502 : CALL section_create(section, __LOCATION__, name="FLEXIBLE_PARTITIONING", &
1503 : description="This section sets up flexible_partitioning", &
1504 8530 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
1505 :
1506 8530 : NULLIFY (keyword, print_key)
1507 :
1508 : CALL keyword_create(keyword, __LOCATION__, name="CENTRAL_ATOM", &
1509 : description="Specifies the central atom.", &
1510 : usage="CENTRAL_ATOM {integer}", &
1511 8530 : n_var=1, type_of_var=integer_t)
1512 8530 : CALL section_add_keyword(section, keyword)
1513 8530 : CALL keyword_release(keyword)
1514 :
1515 : CALL keyword_create(keyword, __LOCATION__, name="INNER_ATOMS", &
1516 : description="Specifies the list of atoms that should remain close to the central atom.", &
1517 : usage="INNER_ATOMS {integer} {integer} .. {integer}", &
1518 8530 : n_var=-1, type_of_var=integer_t)
1519 8530 : CALL section_add_keyword(section, keyword)
1520 8530 : CALL keyword_release(keyword)
1521 :
1522 : CALL keyword_create(keyword, __LOCATION__, name="OUTER_ATOMS", &
1523 : description="Specifies the list of atoms that should remain far from the central atom.", &
1524 : usage="OUTER_ATOMS {integer} {integer} .. {integer}", &
1525 8530 : n_var=-1, type_of_var=integer_t)
1526 8530 : CALL section_add_keyword(section, keyword)
1527 8530 : CALL keyword_release(keyword)
1528 :
1529 : CALL keyword_create(keyword, __LOCATION__, name="INNER_RADIUS", &
1530 : description="radius of the inner wall", &
1531 : usage="INNER_RADIUS {real} ", type_of_var=real_t, &
1532 8530 : n_var=1, unit_str="angstrom")
1533 8530 : CALL section_add_keyword(section, keyword)
1534 8530 : CALL keyword_release(keyword)
1535 :
1536 : CALL keyword_create(keyword, __LOCATION__, name="OUTER_RADIUS", &
1537 : description="radius of the outer wall", &
1538 : usage="OUTER_RADIUS {real} ", type_of_var=real_t, &
1539 8530 : n_var=1, unit_str="angstrom")
1540 8530 : CALL section_add_keyword(section, keyword)
1541 8530 : CALL keyword_release(keyword)
1542 :
1543 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
1544 : description="Sets the force constant of the repulsive harmonic potential", &
1545 8530 : usage="STRENGTH 1.0", default_r_val=1.0_dp)
1546 8530 : CALL section_add_keyword(section, keyword)
1547 8530 : CALL keyword_release(keyword)
1548 :
1549 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
1550 : description="If a bias potential counter-acting the weight term should be applied (recommended).", &
1551 8530 : usage="BIAS F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1552 8530 : CALL section_add_keyword(section, keyword)
1553 8530 : CALL keyword_release(keyword)
1554 :
1555 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
1556 : description="Sets the temperature parameter that is used in the baising potential."// &
1557 : " It is recommended to use the actual simulation temperature", &
1558 8530 : usage="TEMPERATURE 300", default_r_val=300.0_dp, unit_str='K')
1559 8530 : CALL section_add_keyword(section, keyword)
1560 8530 : CALL keyword_release(keyword)
1561 :
1562 : CALL keyword_create(keyword, __LOCATION__, name="SMOOTH_WIDTH", &
1563 : description="Sets the width of the smooth counting function.", &
1564 8530 : usage="SMOOTH_WIDTH 0.2", default_r_val=0.02_dp, unit_str='angstrom')
1565 8530 : CALL section_add_keyword(section, keyword)
1566 8530 : CALL keyword_release(keyword)
1567 :
1568 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WEIGHTS", &
1569 : description="Controls the printing of FP info during flexible partitioning simulations.", &
1570 : print_level=low_print_level, common_iter_levels=1, &
1571 8530 : filename="FLEXIBLE_PARTIONING")
1572 8530 : CALL section_add_subsection(section, print_key)
1573 8530 : CALL section_release(print_key)
1574 :
1575 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CONTROL", &
1576 : description="Controls the printing of FP info at startup", &
1577 : print_level=low_print_level, common_iter_levels=1, &
1578 8530 : filename="__STD_OUT__")
1579 8530 : CALL section_add_subsection(section, print_key)
1580 8530 : CALL section_release(print_key)
1581 :
1582 8530 : END SUBROUTINE create_fp_section
1583 :
1584 : ! **************************************************************************************************
1585 : !> \brief ...
1586 : !> \param section will contain the driver section
1587 : !> \author mceriotti
1588 : ! **************************************************************************************************
1589 8530 : SUBROUTINE create_driver_section(section)
1590 : TYPE(section_type), POINTER :: section
1591 :
1592 : TYPE(keyword_type), POINTER :: keyword
1593 :
1594 8530 : CPASSERT(.NOT. ASSOCIATED(section))
1595 : CALL section_create(section, __LOCATION__, name="DRIVER", &
1596 : description="This section defines the parameters needed to run in i-PI driver mode.", &
1597 : citations=(/Ceriotti2014, Kapil2016/), &
1598 25590 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
1599 :
1600 8530 : NULLIFY (keyword)
1601 : CALL keyword_create(keyword, __LOCATION__, name="unix", &
1602 : description="Use a UNIX socket rather than an INET socket.", &
1603 : usage="unix LOGICAL", &
1604 8530 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1605 8530 : CALL section_add_keyword(section, keyword)
1606 8530 : CALL keyword_release(keyword)
1607 :
1608 : CALL keyword_create(keyword, __LOCATION__, name="port", &
1609 : description="Port number for the i-PI server.", &
1610 : usage="port <INTEGER>", &
1611 8530 : default_i_val=12345)
1612 8530 : CALL section_add_keyword(section, keyword)
1613 8530 : CALL keyword_release(keyword)
1614 :
1615 : CALL keyword_create(keyword, __LOCATION__, name="host", &
1616 : description="Host name for the i-PI server.", &
1617 : usage="host <HOSTNAME>", &
1618 8530 : default_c_val="localhost")
1619 8530 : CALL section_add_keyword(section, keyword)
1620 8530 : CALL keyword_release(keyword)
1621 :
1622 : CALL keyword_create(keyword, __LOCATION__, name="SLEEP_TIME", &
1623 : description="Sleeping time while waiting for for driver commands [s].", &
1624 : usage="SLEEP_TIME 0.1", &
1625 8530 : default_r_val=0.01_dp)
1626 8530 : CALL section_add_keyword(section, keyword)
1627 8530 : CALL keyword_release(keyword)
1628 :
1629 8530 : END SUBROUTINE create_driver_section
1630 :
1631 : ! **************************************************************************************************
1632 : !> \brief creates the section for a path integral run
1633 : !> \param section will contain the pint section
1634 : !> \author fawzi
1635 : ! **************************************************************************************************
1636 8530 : SUBROUTINE create_pint_section(section)
1637 : TYPE(section_type), POINTER :: section
1638 :
1639 : TYPE(keyword_type), POINTER :: keyword
1640 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection
1641 :
1642 8530 : CPASSERT(.NOT. ASSOCIATED(section))
1643 : CALL section_create(section, __LOCATION__, name="PINT", &
1644 : description="The section that controls a path integral run", &
1645 8530 : n_keywords=13, n_subsections=9, repeats=.FALSE.)
1646 8530 : NULLIFY (keyword)
1647 :
1648 : CALL keyword_create(keyword, __LOCATION__, name="p", &
1649 : description="Specify number beads to use", repeats=.FALSE., &
1650 8530 : default_i_val=3)
1651 8530 : CALL section_add_keyword(section, keyword)
1652 8530 : CALL keyword_release(keyword)
1653 : CALL keyword_create(keyword, __LOCATION__, name="proc_per_replica", &
1654 : description="Specify number of processors to use for each replica", &
1655 8530 : repeats=.FALSE., default_i_val=0)
1656 8530 : CALL section_add_keyword(section, keyword)
1657 8530 : CALL keyword_release(keyword)
1658 : CALL keyword_create(keyword, __LOCATION__, name="num_steps", &
1659 : description="Number of steps (if MAX_STEP is not explicitly given"// &
1660 : " the program will perform this number of steps)", repeats=.FALSE., &
1661 8530 : default_i_val=3)
1662 8530 : CALL section_add_keyword(section, keyword)
1663 8530 : CALL keyword_release(keyword)
1664 : CALL keyword_create(keyword, __LOCATION__, name="MAX_STEP", &
1665 : description="Maximum step number (the program will stop if"// &
1666 : " ITERATION >= MAX_STEP even if NUM_STEPS has not been reached)", &
1667 8530 : repeats=.FALSE., default_i_val=10)
1668 8530 : CALL section_add_keyword(section, keyword)
1669 8530 : CALL keyword_release(keyword)
1670 : CALL keyword_create(keyword, __LOCATION__, name="iteration", &
1671 : description="Specify the iteration number from which it should be "// &
1672 8530 : "counted", default_i_val=0)
1673 8530 : CALL section_add_keyword(section, keyword)
1674 8530 : CALL keyword_release(keyword)
1675 : CALL keyword_create(keyword, __LOCATION__, name="Temp", &
1676 : description="The temperature you want to simulate", &
1677 : default_r_val=cp_unit_to_cp2k(300._dp, "K"), &
1678 8530 : unit_str="K")
1679 8530 : CALL section_add_keyword(section, keyword)
1680 8530 : CALL keyword_release(keyword)
1681 : CALL keyword_create(keyword, __LOCATION__, name="kT_CORRECTION", &
1682 : description="Corrects for the loss of temperature due to constrained "// &
1683 : "degrees of freedom for Nose-Hover chains and numeric integration", &
1684 8530 : repeats=.FALSE., default_l_val=.FALSE.)
1685 8530 : CALL section_add_keyword(section, keyword)
1686 8530 : CALL keyword_release(keyword)
1687 : CALL keyword_create(keyword, __LOCATION__, name="T_tol", variants=(/"temp_to"/), &
1688 : description="threshold for the oscillations of the temperature "// &
1689 : "excedeed which the temperature is rescaled. 0 means no rescaling.", &
1690 17060 : default_r_val=0._dp, unit_str="K")
1691 8530 : CALL section_add_keyword(section, keyword)
1692 8530 : CALL keyword_release(keyword)
1693 : CALL keyword_create(keyword, __LOCATION__, name="dt", &
1694 : description="timestep (might be subdivised in nrespa subtimesteps", &
1695 : repeats=.FALSE., &
1696 : default_r_val=cp_unit_to_cp2k(1.0_dp, "fs"), &
1697 8530 : usage="dt 1.0", unit_str="fs")
1698 8530 : CALL section_add_keyword(section, keyword)
1699 8530 : CALL keyword_release(keyword)
1700 : CALL keyword_create(keyword, __LOCATION__, name="HARM_INT", &
1701 : description="integrator scheme for integrating the harmonic bead springs.", &
1702 : usage="HARM_INT (NUMERIC|EXACT)", &
1703 : default_i_val=integrate_numeric, &
1704 : enum_c_vals=s2a("NUMERIC", "EXACT"), &
1705 8530 : enum_i_vals=(/integrate_numeric, integrate_exact/))
1706 8530 : CALL section_add_keyword(section, keyword)
1707 8530 : CALL keyword_release(keyword)
1708 : CALL keyword_create(keyword, __LOCATION__, name="nrespa", &
1709 : description="number of respa steps for the bead for each md step", &
1710 8530 : repeats=.FALSE., default_i_val=5)
1711 8530 : CALL section_add_keyword(section, keyword)
1712 8530 : CALL keyword_release(keyword)
1713 :
1714 : CALL keyword_create(keyword, __LOCATION__, name="transformation", &
1715 : description="Specifies the coordinate transformation to use", &
1716 : usage="TRANSFORMATION (NORMAL|STAGE)", &
1717 : default_i_val=transformation_normal, &
1718 : enum_c_vals=s2a("NORMAL", "STAGE"), &
1719 8530 : enum_i_vals=(/transformation_normal, transformation_stage/))
1720 :
1721 8530 : CALL section_add_keyword(section, keyword)
1722 8530 : CALL keyword_release(keyword)
1723 : CALL keyword_create(keyword, __LOCATION__, name="propagator", &
1724 : description="Specifies the real time propagator to use", &
1725 : usage="PROPAGATOR (PIMD|RPMD|CMD)", &
1726 : default_i_val=propagator_pimd, &
1727 : enum_c_vals=s2a("PIMD", "RPMD", "CMD"), &
1728 8530 : enum_i_vals=(/propagator_pimd, propagator_rpmd, propagator_cmd/))
1729 8530 : CALL section_add_keyword(section, keyword)
1730 8530 : CALL keyword_release(keyword)
1731 : CALL keyword_create(keyword, __LOCATION__, name="FIX_CENTROID_POS", &
1732 : description="Propagate all DOF but the centroid - "// &
1733 : "useful for equilibration of the non-centroid modes "// &
1734 : "(activated only if TRANSFORMATION==NORMAL)", &
1735 : repeats=.FALSE., default_l_val=.FALSE., &
1736 8530 : lone_keyword_l_val=.TRUE.)
1737 8530 : CALL section_add_keyword(section, keyword)
1738 8530 : CALL keyword_release(keyword)
1739 :
1740 8530 : NULLIFY (subsection, subsubsection)
1741 : CALL section_create(subsection, __LOCATION__, name="NORMALMODE", &
1742 : description="Controls the normal mode transformation", &
1743 8530 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
1744 : CALL keyword_create(keyword, __LOCATION__, name="Q_CENTROID", &
1745 : description="Value of the thermostat mass of centroid degree of freedom", &
1746 8530 : repeats=.FALSE., default_r_val=-1.0_dp)
1747 8530 : CALL section_add_keyword(subsection, keyword)
1748 8530 : CALL keyword_release(keyword)
1749 : CALL keyword_create(keyword, __LOCATION__, name="Q_BEAD", &
1750 : description="Value of the thermostat mass of non-centroid degrees of freedom", &
1751 8530 : repeats=.FALSE., default_r_val=-1.0_dp)
1752 8530 : CALL section_add_keyword(subsection, keyword)
1753 8530 : CALL keyword_release(keyword)
1754 : CALL keyword_create(keyword, __LOCATION__, name="MODEFACTOR", &
1755 : description="mass scale factor for non-centroid degrees of freedom", &
1756 8530 : repeats=.FALSE., default_r_val=1.0_dp)
1757 8530 : CALL section_add_keyword(subsection, keyword)
1758 8530 : CALL keyword_release(keyword)
1759 : CALL keyword_create(keyword, __LOCATION__, name="GAMMA", &
1760 : description="mass scale factor for non-centroid degrees of freedom, &
1761 : & naming convention according to Witt, 2008, <https://doi.org/10.1063/1.3125009>.", &
1762 8530 : repeats=.FALSE., default_r_val=8.0_dp)
1763 8530 : CALL section_add_keyword(subsection, keyword)
1764 8530 : CALL keyword_release(keyword)
1765 :
1766 8530 : CALL section_add_subsection(section, subsection)
1767 8530 : CALL section_release(subsection)
1768 :
1769 : CALL section_create(subsection, __LOCATION__, name="staging", &
1770 : description="The section that controls the staging transformation", &
1771 8530 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1772 : CALL keyword_create(keyword, __LOCATION__, name="j", &
1773 : description="Value of the j parameter for the staging transformation", &
1774 8530 : repeats=.FALSE., default_i_val=2)
1775 8530 : CALL section_add_keyword(subsection, keyword)
1776 8530 : CALL keyword_release(keyword)
1777 : CALL keyword_create(keyword, __LOCATION__, name="Q_END", &
1778 : description="Value of the nose-hoover mass for the endbead (Q_end)", &
1779 8530 : repeats=.FALSE., default_i_val=2)
1780 8530 : CALL section_add_keyword(subsection, keyword)
1781 8530 : CALL keyword_release(keyword)
1782 8530 : CALL section_add_subsection(section, subsection)
1783 8530 : CALL section_release(subsection)
1784 :
1785 : CALL section_create(subsection, __LOCATION__, name="BEADS", &
1786 : description="Sets positions and velocities of the beads", &
1787 : n_keywords=0, n_subsections=2, &
1788 8530 : repeats=.FALSE.)
1789 8530 : CALL create_coord_section(subsubsection, "BEADS")
1790 8530 : CALL section_add_subsection(subsection, subsubsection)
1791 8530 : CALL section_release(subsubsection)
1792 8530 : CALL create_velocity_section(subsubsection, "BEADS")
1793 8530 : CALL section_add_subsection(subsection, subsubsection)
1794 8530 : CALL section_release(subsubsection)
1795 8530 : CALL section_add_subsection(section, subsection)
1796 8530 : CALL section_release(subsection)
1797 :
1798 : CALL section_create(subsection, __LOCATION__, name="NOSE", &
1799 : description="Controls the Nose-Hoover thermostats", &
1800 : n_keywords=1, n_subsections=2, &
1801 8530 : repeats=.FALSE.)
1802 : CALL keyword_create(keyword, __LOCATION__, name="nnos", &
1803 : description="length of nose-hoover chain. 0 means no thermostat", &
1804 8530 : repeats=.FALSE., default_i_val=2)
1805 8530 : CALL section_add_keyword(subsection, keyword)
1806 8530 : CALL keyword_release(keyword)
1807 8530 : CALL create_coord_section(subsubsection, "NOSE")
1808 8530 : CALL section_add_subsection(subsection, subsubsection)
1809 8530 : CALL section_release(subsubsection)
1810 8530 : CALL create_velocity_section(subsubsection, "NOSE")
1811 8530 : CALL section_add_subsection(subsection, subsubsection)
1812 8530 : CALL section_release(subsubsection)
1813 8530 : CALL section_add_subsection(section, subsection)
1814 8530 : CALL section_release(subsection)
1815 :
1816 8530 : CALL create_gle_section(subsection)
1817 8530 : CALL section_add_subsection(section, subsection)
1818 8530 : CALL section_release(subsection)
1819 :
1820 : CALL section_create(subsection, __LOCATION__, name="PILE", &
1821 : description="Controls the PI Langevin Equation thermostat."// &
1822 : " Needs the exact harmonic integrator."// &
1823 : " May lead to unphysical motions if constraint e.g. FIXED_ATOMS, is applied."// &
1824 : " RESTART_HELIUM section has to be .FALSE. when restarting the PIGLET job.", &
1825 : citations=(/Ceriotti2010/), &
1826 : n_keywords=3, n_subsections=1, &
1827 17060 : repeats=.FALSE.)
1828 8530 : CALL create_rng_section(subsubsection)
1829 8530 : CALL section_add_subsection(subsection, subsubsection)
1830 8530 : CALL section_release(subsubsection)
1831 : CALL keyword_create(keyword, __LOCATION__, name="TAU", &
1832 : description="Time constant for centroid motion. "// &
1833 : "If zero or negative the centroid is not thermostated.", &
1834 : usage="TAU {real}", type_of_var=real_t, &
1835 8530 : unit_str="fs", n_var=1, default_r_val=1000.0_dp)
1836 8530 : CALL section_add_keyword(subsection, keyword)
1837 8530 : CALL keyword_release(keyword)
1838 : CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", &
1839 : description="Scaling of friction to mode coupling", &
1840 : usage="LAMBDA {real}", type_of_var=real_t, &
1841 8530 : n_var=1, default_r_val=0.5_dp)
1842 8530 : CALL section_add_keyword(subsection, keyword)
1843 8530 : CALL keyword_release(keyword)
1844 : CALL keyword_create(keyword, __LOCATION__, name="THERMOSTAT_ENERGY", &
1845 : description="Thermostat energy for conserved quantity. "// &
1846 : "Only useful in restart files.", &
1847 : usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
1848 8530 : n_var=1, default_r_val=0.0_dp)
1849 8530 : CALL section_add_keyword(subsection, keyword)
1850 8530 : CALL keyword_release(keyword)
1851 8530 : CALL section_add_subsection(section, subsection)
1852 8530 : CALL section_release(subsection)
1853 :
1854 : CALL section_create(subsection, __LOCATION__, name="PIGLET", &
1855 : description="Controls the PI Generalized Langevin Equation thermostat."// &
1856 : " Needs the exact harmonic integrator", &
1857 : citations=(/Ceriotti2012/), &
1858 : n_keywords=4, n_subsections=2, &
1859 17060 : repeats=.FALSE.)
1860 8530 : CALL create_rng_section(subsubsection)
1861 8530 : CALL section_add_subsection(subsection, subsubsection)
1862 8530 : CALL section_release(subsubsection)
1863 : CALL section_create(subsubsection, __LOCATION__, name="EXTRA_DOF", &
1864 : description="Additional degrees of freedom to ensure Markovian Dynamics.", &
1865 8530 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1866 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1867 : description="Restart values for additional degrees of freedom" &
1868 : //" (only for restarts, do not set explicitly)", &
1869 : repeats=.FALSE., &
1870 8530 : type_of_var=real_t, n_var=-1)
1871 8530 : CALL section_add_keyword(subsubsection, keyword)
1872 8530 : CALL keyword_release(keyword)
1873 8530 : CALL section_add_subsection(subsection, subsubsection)
1874 8530 : CALL section_release(subsubsection)
1875 : CALL keyword_create(keyword, __LOCATION__, name="NEXTRA_DOF", &
1876 : description="Number of extra degrees of freedom to ensure markovian dynamics", &
1877 8530 : repeats=.FALSE., default_i_val=8)
1878 8530 : CALL section_add_keyword(subsection, keyword)
1879 8530 : CALL keyword_release(keyword)
1880 : CALL keyword_create(keyword, __LOCATION__, name="MATRICES_FILE_NAME", &
1881 : description="Filename containig the raw matrices from "// &
1882 : "<https://gle4md.org/index.html?page=matrix>.", &
1883 8530 : repeats=.FALSE., default_lc_val="PIGLET.MAT")
1884 8530 : CALL section_add_keyword(subsection, keyword)
1885 8530 : CALL keyword_release(keyword)
1886 : CALL keyword_create(keyword, __LOCATION__, name="SMATRIX_INIT", &
1887 : description="Select algorithm to initialize piglet S-matrices", &
1888 : usage="SMATRIX_INIT (CHOLESKY|DIAGONAL)", &
1889 : default_i_val=matrix_init_cholesky, &
1890 : enum_c_vals=s2a("CHOLESKY", "DIAGONAL"), &
1891 8530 : enum_i_vals=(/matrix_init_cholesky, matrix_init_diagonal/))
1892 8530 : CALL section_add_keyword(subsection, keyword)
1893 8530 : CALL keyword_release(keyword)
1894 : CALL keyword_create(keyword, __LOCATION__, name="THERMOSTAT_ENERGY", &
1895 : description="Thermostat energy for conserved quantity. "// &
1896 : "Only useful in restart files.", &
1897 : usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
1898 8530 : n_var=1, default_r_val=0.0_dp)
1899 8530 : CALL section_add_keyword(subsection, keyword)
1900 8530 : CALL keyword_release(keyword)
1901 8530 : CALL section_add_subsection(section, subsection)
1902 8530 : CALL section_release(subsection)
1903 :
1904 : CALL section_create(subsection, __LOCATION__, name="QTB", &
1905 : description="Controls the QTB-PILE thermostat."// &
1906 : " Needs the exact harmonic integrator", &
1907 : citations=(/Brieuc2016/), &
1908 : n_keywords=7, n_subsections=1, &
1909 17060 : repeats=.FALSE.)
1910 8530 : CALL create_rng_section(subsubsection)
1911 8530 : CALL section_add_subsection(subsection, subsubsection)
1912 8530 : CALL section_release(subsubsection)
1913 : CALL keyword_create(keyword, __LOCATION__, name="TAU", &
1914 : description="Time constant for centroid motion. ", &
1915 : usage="TAU {real}", type_of_var=real_t, &
1916 8530 : unit_str="fs", n_var=1, default_r_val=1000.0_dp)
1917 8530 : CALL section_add_keyword(subsection, keyword)
1918 8530 : CALL keyword_release(keyword)
1919 : CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", &
1920 : description="Scaling of friction to ring polymer NM freq.", &
1921 : usage="LAMBDA {real}", type_of_var=real_t, &
1922 8530 : n_var=1, default_r_val=0.5_dp)
1923 8530 : CALL section_add_keyword(subsection, keyword)
1924 8530 : CALL keyword_release(keyword)
1925 : CALL keyword_create(keyword, __LOCATION__, name="FP", &
1926 : description="Defines which version to use "// &
1927 : "0: f_P^(0), 1: f_P^(1)", &
1928 : usage="FP {integer}", type_of_var=integer_t, &
1929 8530 : n_var=1, default_i_val=1)
1930 8530 : CALL section_add_keyword(subsection, keyword)
1931 8530 : CALL keyword_release(keyword)
1932 : CALL keyword_create(keyword, __LOCATION__, name="TAUCUT", &
1933 : description="Inverse of cutoff freq. for the centroid mode", &
1934 : usage="TAUCUT {real}", type_of_var=real_t, &
1935 8530 : unit_str="fs", n_var=1, default_r_val=0.5_dp)
1936 8530 : CALL section_add_keyword(subsection, keyword)
1937 8530 : CALL keyword_release(keyword)
1938 : CALL keyword_create(keyword, __LOCATION__, name="LAMBCUT", &
1939 : description="Scaling of cutoff freq. to ring polymer NM freq.", &
1940 : usage="LAMBCUT {real}", type_of_var=real_t, &
1941 8530 : n_var=1, default_r_val=2.0_dp)
1942 8530 : CALL section_add_keyword(subsection, keyword)
1943 8530 : CALL keyword_release(keyword)
1944 : CALL keyword_create(keyword, __LOCATION__, name="NF", &
1945 : description="Number of points used for the convolution product.", &
1946 : usage="NF {integer}", type_of_var=integer_t, &
1947 8530 : n_var=1, default_i_val=128)
1948 8530 : CALL section_add_keyword(subsection, keyword)
1949 8530 : CALL keyword_release(keyword)
1950 : CALL keyword_create(keyword, __LOCATION__, name="THERMOSTAT_ENERGY", &
1951 : description="Thermostat energy for conserved quantity. "// &
1952 : "Only useful in restart files.", &
1953 : usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
1954 8530 : n_var=1, default_r_val=0.0_dp)
1955 8530 : CALL section_add_keyword(subsection, keyword)
1956 8530 : CALL keyword_release(keyword)
1957 8530 : CALL section_add_subsection(section, subsection)
1958 8530 : CALL section_release(subsection)
1959 :
1960 : CALL section_create(subsection, __LOCATION__, name="INIT", &
1961 : description="Controls the initialization if the beads are not present", &
1962 8530 : repeats=.FALSE.)
1963 :
1964 : CALL keyword_create(keyword, __LOCATION__, name="LEVY_POS_SAMPLE", &
1965 : description="Sample bead positions assuming free particle "// &
1966 : "behavior (performs a Levy random walk of length P around "// &
1967 : "the classical position of each atom at the physical "// &
1968 : "temperature defined in PINT%TEMP)", &
1969 : repeats=.FALSE., default_l_val=.FALSE., &
1970 8530 : lone_keyword_l_val=.TRUE.)
1971 8530 : CALL section_add_keyword(subsection, keyword)
1972 8530 : CALL keyword_release(keyword)
1973 : CALL keyword_create(keyword, __LOCATION__, name="LEVY_CORRELATED", &
1974 : description="Use the same Levy path for all atoms, though "// &
1975 : "with mass-dependent variances (might help at very low T)", &
1976 : repeats=.FALSE., default_l_val=.FALSE., &
1977 8530 : lone_keyword_l_val=.TRUE.)
1978 8530 : CALL section_add_keyword(subsection, keyword)
1979 8530 : CALL keyword_release(keyword)
1980 : CALL keyword_create(keyword, __LOCATION__, name="LEVY_TEMP_FACTOR", &
1981 : description="Multiplicative correction factor for the "// &
1982 : "temperature at which the Levy walk is performed "// &
1983 : "(correction is due to the interactions that modify "// &
1984 : "the spread of a free particle)", &
1985 8530 : repeats=.FALSE., default_r_val=1.0_dp)
1986 8530 : CALL section_add_keyword(subsection, keyword)
1987 8530 : CALL keyword_release(keyword)
1988 : CALL keyword_create(keyword, __LOCATION__, name="LEVY_SEED", &
1989 : description="Initial seed for the (pseudo)random number "// &
1990 : "generator that controls Levy walk for bead positions.", &
1991 : usage="LEVY_SEED <INTEGER>", default_i_val=1234, &
1992 8530 : repeats=.FALSE.)
1993 8530 : CALL section_add_keyword(subsection, keyword)
1994 8530 : CALL keyword_release(keyword)
1995 : CALL keyword_create(keyword, __LOCATION__, name="THERMOSTAT_SEED", &
1996 : description="Initial seed for the (pseudo)random number "// &
1997 : "generator that controls the PILE and PIGLET thermostats.", &
1998 : usage="THERMOSTAT_SEED <INTEGER>", default_i_val=12345, &
1999 8530 : repeats=.FALSE.)
2000 8530 : CALL section_add_keyword(subsection, keyword)
2001 8530 : CALL keyword_release(keyword)
2002 : CALL keyword_create(keyword, __LOCATION__, name="RANDOMIZE_POS", &
2003 : description="add gaussian noise to the positions of the beads", &
2004 8530 : repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2005 8530 : CALL section_add_keyword(subsection, keyword)
2006 8530 : CALL keyword_release(keyword)
2007 :
2008 : CALL keyword_create(keyword, __LOCATION__, name="CENTROID_SPEED", &
2009 : description="adds random velocity component to the centroid modes "// &
2010 : "(useful to correct for the averaging out of the speed of various beads)", &
2011 8530 : repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2012 8530 : CALL section_add_keyword(subsection, keyword)
2013 8530 : CALL keyword_release(keyword)
2014 :
2015 : CALL keyword_create(keyword, __LOCATION__, name="VELOCITY_QUENCH", &
2016 : description="set the initial velocities to zero", &
2017 8530 : repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2018 8530 : CALL section_add_keyword(subsection, keyword)
2019 8530 : CALL keyword_release(keyword)
2020 : CALL keyword_create(keyword, __LOCATION__, name="VELOCITY_SCALE", &
2021 : description="scale initial velocities to the temperature given in MOTION%PINT%TEMP", &
2022 8530 : repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2023 8530 : CALL section_add_keyword(subsection, keyword)
2024 8530 : CALL keyword_release(keyword)
2025 :
2026 8530 : CALL section_add_subsection(section, subsection)
2027 8530 : CALL section_release(subsection)
2028 :
2029 8530 : CALL create_helium_section(subsection)
2030 8530 : CALL section_add_subsection(section, subsection)
2031 8530 : CALL section_release(subsection)
2032 :
2033 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
2034 : description="Controls the path integral-specific output", &
2035 8530 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
2036 :
2037 8530 : NULLIFY (print_key)
2038 :
2039 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY", &
2040 : description="Controls the output of the path integral energies", &
2041 8530 : print_level=low_print_level, common_iter_levels=1)
2042 8530 : CALL section_add_subsection(subsection, print_key)
2043 8530 : CALL section_release(print_key)
2044 :
2045 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ACTION", &
2046 : description="Controls the output of the path integral action", &
2047 8530 : print_level=medium_print_level, common_iter_levels=1)
2048 8530 : CALL section_add_subsection(subsection, print_key)
2049 8530 : CALL section_release(print_key)
2050 :
2051 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CENTROID_POS", &
2052 : description="Controls the output of the centroid's position", &
2053 : unit_str="angstrom", &
2054 8530 : print_level=low_print_level, common_iter_levels=1)
2055 : CALL add_format_keyword(keyword, print_key, pos=.TRUE., &
2056 8530 : description="Output file format for the positions of centroid")
2057 8530 : CALL section_add_subsection(subsection, print_key)
2058 8530 : CALL section_release(print_key)
2059 :
2060 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CENTROID_VEL", &
2061 : description="Controls the output of the centroid's velocity", &
2062 : unit_str="bohr*au_t^-1", &
2063 8530 : print_level=low_print_level, common_iter_levels=1)
2064 : CALL add_format_keyword(keyword, print_key, pos=.FALSE., &
2065 8530 : description="Output file format for the velocity of centroid")
2066 8530 : CALL section_add_subsection(subsection, print_key)
2067 8530 : CALL section_release(print_key)
2068 :
2069 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CENTROID_GYR", &
2070 : description="Controls the output of the centroid's radii of gyration", &
2071 : unit_str="angstrom", &
2072 8530 : print_level=low_print_level, common_iter_levels=1)
2073 8530 : CALL section_add_subsection(subsection, print_key)
2074 8530 : CALL section_release(print_key)
2075 :
2076 : CALL cp_print_key_section_create(print_key, __LOCATION__, "COM", &
2077 : description="Controls the output of the center of mass", &
2078 8530 : print_level=high_print_level, common_iter_levels=1)
2079 8530 : CALL section_add_subsection(subsection, print_key)
2080 8530 : CALL section_release(print_key)
2081 :
2082 : CALL keyword_create(keyword, __LOCATION__, name="IMAGINARY_TIME_STRIDE", &
2083 : description="Prints only every nth bead trajectory", &
2084 8530 : repeats=.FALSE., default_i_val=1)
2085 8530 : CALL section_add_keyword(subsection, keyword)
2086 8530 : CALL keyword_release(keyword)
2087 :
2088 8530 : CALL section_add_subsection(section, subsection)
2089 8530 : CALL section_release(subsection)
2090 :
2091 8530 : END SUBROUTINE create_pint_section
2092 :
2093 : ! ***************************************************************************
2094 : !> \brief Create the input section for superfluid helium solvent.
2095 : !> \author Lukasz Walewski
2096 : ! ***************************************************************************
2097 : ! **************************************************************************************************
2098 : !> \brief ...
2099 : !> \param section ...
2100 : ! **************************************************************************************************
2101 8530 : SUBROUTINE create_helium_section(section)
2102 : TYPE(section_type), POINTER :: section
2103 :
2104 : TYPE(keyword_type), POINTER :: keyword
2105 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection
2106 :
2107 8530 : CPASSERT(.NOT. ASSOCIATED(section))
2108 :
2109 : CALL section_create(section, __LOCATION__, name="HELIUM", &
2110 : description="The section that controls optional helium solvent"// &
2111 : " environment (highly experimental, not for general use yet)", &
2112 8530 : n_keywords=31, n_subsections=11, repeats=.FALSE.)
2113 :
2114 8530 : NULLIFY (keyword)
2115 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2116 : description="Whether or not to actually use this section", &
2117 8530 : usage="silent", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2118 8530 : CALL section_add_keyword(section, keyword)
2119 8530 : CALL keyword_release(keyword)
2120 :
2121 : CALL keyword_create(keyword, __LOCATION__, name="HELIUM_ONLY", &
2122 : description="Simulate helium solvent only, "// &
2123 : "disregard solute entirely", &
2124 : repeats=.FALSE., default_l_val=.FALSE., &
2125 8530 : lone_keyword_l_val=.TRUE.)
2126 8530 : CALL section_add_keyword(section, keyword)
2127 8530 : CALL keyword_release(keyword)
2128 :
2129 : CALL keyword_create(keyword, __LOCATION__, name="INTERACTION_POT_SCAN", &
2130 : description="Scan solute-helium interaction potential, "// &
2131 : "cubefile parameters set in subsection RHO", &
2132 : repeats=.FALSE., default_l_val=.FALSE., &
2133 8530 : lone_keyword_l_val=.TRUE.)
2134 8530 : CALL section_add_keyword(section, keyword)
2135 8530 : CALL keyword_release(keyword)
2136 :
2137 : CALL keyword_create(keyword, __LOCATION__, name="NUM_ENV", &
2138 : description="Number of independent helium environments", &
2139 8530 : repeats=.FALSE., default_i_val=1)
2140 8530 : CALL section_add_keyword(section, keyword)
2141 8530 : CALL keyword_release(keyword)
2142 :
2143 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", &
2144 : description="Name of the Helium interaction potential file", &
2145 8530 : repeats=.FALSE., default_lc_val="HELIUM.POT")
2146 8530 : CALL section_add_keyword(section, keyword)
2147 8530 : CALL keyword_release(keyword)
2148 :
2149 : CALL keyword_create(keyword, __LOCATION__, name="GET_FORCES", &
2150 : description="Get average MC forces or last MC forces to propagate MD", &
2151 : usage="GET_FORCES (AVERAGE|LAST)", &
2152 : default_i_val=helium_forces_average, &
2153 : enum_c_vals=s2a("AVERAGE", "LAST"), &
2154 8530 : enum_i_vals=(/helium_forces_average, helium_forces_last/))
2155 8530 : CALL section_add_keyword(section, keyword)
2156 8530 : CALL keyword_release(keyword)
2157 :
2158 : CALL keyword_create(keyword, __LOCATION__, name="SOLUTE_INTERACTION", &
2159 : description="Interaction potential between helium and the solute", &
2160 : usage="SOLUTE_INTERACTION (NONE | MWATER | NNP)", &
2161 : default_i_val=helium_solute_intpot_none, &
2162 : enum_c_vals=s2a("NONE", "MWATER", "NNP"), &
2163 : enum_i_vals=(/ &
2164 : helium_solute_intpot_none, &
2165 : helium_solute_intpot_mwater, &
2166 : helium_solute_intpot_nnp/), &
2167 : enum_desc=s2a( &
2168 : "No interaction with solute", &
2169 : "Test interaction with wrong Water", &
2170 8530 : "Interaction with NNP"))
2171 8530 : CALL section_add_keyword(section, keyword)
2172 8530 : CALL keyword_release(keyword)
2173 :
2174 : CALL keyword_create(keyword, __LOCATION__, name="NATOMS", &
2175 : description="Number of helium atoms", &
2176 8530 : repeats=.FALSE., default_i_val=64)
2177 8530 : CALL section_add_keyword(section, keyword)
2178 8530 : CALL keyword_release(keyword)
2179 :
2180 : CALL keyword_create(keyword, __LOCATION__, name="NBEADS", &
2181 : description="Number of helium path integral beads", &
2182 8530 : repeats=.FALSE., default_i_val=25)
2183 8530 : CALL section_add_keyword(section, keyword)
2184 8530 : CALL keyword_release(keyword)
2185 :
2186 : CALL keyword_create(keyword, __LOCATION__, name="RNG_SEED", &
2187 : description="Initial seed for the (pseudo)random number "// &
2188 : "generator that controls helium coordinate generation and propagation.", &
2189 : usage="RNG_SEED <INTEGER>", default_i_val=12345, &
2190 8530 : repeats=.FALSE.)
2191 8530 : CALL section_add_keyword(section, keyword)
2192 8530 : CALL keyword_release(keyword)
2193 :
2194 : CALL keyword_create(keyword, __LOCATION__, name="N_INNER", &
2195 : variants=s2a("INOROT"), &
2196 : description="Number of MC iterations at the same time slice(s) "// &
2197 : "(number of inner MC loop iterations)", &
2198 8530 : repeats=.FALSE., default_i_val=6600)
2199 8530 : CALL section_add_keyword(section, keyword)
2200 8530 : CALL keyword_release(keyword)
2201 :
2202 : CALL keyword_create(keyword, __LOCATION__, name="N_OUTER", &
2203 : variants=s2a("IROT"), &
2204 : description="how often to reselect the time slice(s) to work on "// &
2205 : "(number of outer MC loop iterations)", &
2206 8530 : repeats=.FALSE., default_i_val=300)
2207 8530 : CALL section_add_keyword(section, keyword)
2208 8530 : CALL keyword_release(keyword)
2209 :
2210 : CALL keyword_create(keyword, __LOCATION__, name="SAMPLING_METHOD", &
2211 : description="Choose between Ceperley or the worm algorithm", &
2212 : usage="SAMPLING_METHOD (CEPERLEY|WORM)", &
2213 : default_i_val=helium_sampling_ceperley, &
2214 : enum_c_vals=s2a("CEPERLEY", "WORM"), &
2215 8530 : enum_i_vals=(/helium_sampling_ceperley, helium_sampling_worm/))
2216 8530 : CALL section_add_keyword(section, keyword)
2217 8530 : CALL keyword_release(keyword)
2218 :
2219 : CALL keyword_create(keyword, __LOCATION__, name="COORD_INIT_TEMP", &
2220 : description="Temperature for thermal gaussian initialization of the helium."// &
2221 : " Negative values correspond to a hot start.", &
2222 : default_r_val=cp_unit_to_cp2k(300._dp, "K"), &
2223 8530 : unit_str="K")
2224 8530 : CALL section_add_keyword(section, keyword)
2225 8530 : CALL keyword_release(keyword)
2226 :
2227 : CALL keyword_create(keyword, __LOCATION__, name="SOLUTE_RADIUS", &
2228 : description="Radius of the solute molecule for prevention of"// &
2229 : " coordinate collision during initialization", &
2230 : default_r_val=cp_unit_to_cp2k(0.0_dp, "angstrom"), &
2231 8530 : repeats=.FALSE., type_of_var=real_t, unit_str="angstrom")
2232 8530 : CALL section_add_keyword(section, keyword)
2233 8530 : CALL keyword_release(keyword)
2234 :
2235 : ! Helium-solute interaction NNP
2236 8530 : NULLIFY (subsection)
2237 : CALL section_create(subsection, __LOCATION__, name="NNP", &
2238 : description="This section contains all information to run an helium-solute "// &
2239 : "interaction Neural Network Potential (NNP) calculation.", &
2240 8530 : n_keywords=2, n_subsections=3, repeats=.FALSE.)
2241 :
2242 : CALL keyword_create(keyword, __LOCATION__, name="NNP_INPUT_FILE_NAME", &
2243 : description="File containing the input information for the setup "// &
2244 : "of the NNP (n2p2/RuNNer format). ", &
2245 8530 : repeats=.FALSE., default_lc_val="input.nn")
2246 8530 : CALL section_add_keyword(subsection, keyword)
2247 8530 : CALL keyword_release(keyword)
2248 :
2249 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_FILE_NAME", &
2250 : description="File containing the scaling information for the symmetry "// &
2251 : "functions of the NNP. ", &
2252 8530 : repeats=.FALSE., default_lc_val="scaling.data")
2253 8530 : CALL section_add_keyword(subsection, keyword)
2254 8530 : CALL keyword_release(keyword)
2255 :
2256 8530 : NULLIFY (subsubsection)
2257 : CALL section_create(subsubsection, __LOCATION__, name="SR_CUTOFF", &
2258 : description="Section for failsafe short range cutoffs for the NNPs, "// &
2259 : "if the distance between solvent and specified solute element becomes "// &
2260 : "smaller than the given cutoff, an artifical repulsive potential is "// &
2261 : "introduced. Note this is only meant to prevent such configurations, "// &
2262 : "not to physically sample them.", &
2263 8530 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
2264 :
2265 : CALL keyword_create(keyword, __LOCATION__, name="ELEMENT", &
2266 : description="Solute element for which the short range cutoff is in effect", &
2267 8530 : repeats=.FALSE., default_c_val="none")
2268 8530 : CALL section_add_keyword(subsubsection, keyword)
2269 8530 : CALL keyword_release(keyword)
2270 :
2271 : CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
2272 : description="Short range cutoff in Angstrom, below this cutoff, the energy "// &
2273 : "is replaced by a sizable positive value plus a 1/r**2 term to guide particles "// &
2274 : "away from each other.", &
2275 : default_r_val=cp_unit_to_cp2k(0.0_dp, "angstrom"), &
2276 8530 : repeats=.FALSE., type_of_var=real_t, unit_str="angstrom")
2277 8530 : CALL section_add_keyword(subsubsection, keyword)
2278 8530 : CALL keyword_release(keyword)
2279 8530 : CALL section_add_subsection(subsection, subsubsection)
2280 8530 : CALL section_release(subsubsection)
2281 :
2282 8530 : NULLIFY (subsubsection)
2283 : CALL section_create(subsubsection, __LOCATION__, name="MODEL", &
2284 : description="Section for a single NNP model. If this section is repeated, "// &
2285 : "a committee model (C-NNP)is used where the NNP members share the same "// &
2286 : "symmetry functions. ", &
2287 8530 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2288 :
2289 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHTS", &
2290 : description="File containing the weights for the artificial neural "// &
2291 : "networks of the NNP. The specified name is extended by .XXX.data ", &
2292 8530 : repeats=.FALSE., default_lc_val="weights")
2293 8530 : CALL section_add_keyword(subsubsection, keyword)
2294 8530 : CALL keyword_release(keyword)
2295 8530 : CALL section_add_subsection(subsection, subsubsection)
2296 8530 : CALL section_release(subsubsection)
2297 :
2298 : ! Create the PRINT subsection
2299 8530 : NULLIFY (subsubsection)
2300 : CALL section_create(subsubsection, __LOCATION__, name="PRINT", &
2301 : description="Section of possible print options in NNP code.", &
2302 8530 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
2303 8530 : NULLIFY (print_key, keyword)
2304 :
2305 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGIES", &
2306 : description="Controls the printing of the NNP energies.", &
2307 8530 : print_level=medium_print_level, common_iter_levels=1)
2308 8530 : CALL section_add_subsection(subsubsection, print_key)
2309 8530 : CALL section_release(print_key)
2310 :
2311 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FORCES_SIGMA", &
2312 : description="Controls the printing of the STD per atom of the NNP forces.", &
2313 8530 : print_level=medium_print_level, common_iter_levels=1)
2314 8530 : CALL section_add_subsection(subsubsection, print_key)
2315 8530 : CALL section_release(print_key)
2316 :
2317 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EXTRAPOLATION", &
2318 : description="If activated, output structures with extrapolation "// &
2319 : "warning in xyz-format", &
2320 8530 : print_level=medium_print_level, common_iter_levels=1)
2321 8530 : CALL section_add_subsection(subsubsection, print_key)
2322 8530 : CALL section_release(print_key)
2323 8530 : CALL section_add_subsection(subsection, subsubsection)
2324 8530 : CALL section_release(subsubsection)
2325 :
2326 8530 : CALL section_add_subsection(section, subsection)
2327 8530 : CALL section_release(subsection) ! release NNP subsection
2328 :
2329 : ! Ceperley's sampling algorithm
2330 8530 : NULLIFY (subsection)
2331 : CALL section_create(subsection, __LOCATION__, name="CEPERLEY", &
2332 : description="Enables sampling with Ceperley's algorithm", &
2333 8530 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
2334 :
2335 : CALL keyword_create(keyword, __LOCATION__, name="BISECTION", &
2336 : description="how many time slices to change at once (+1). "// &
2337 : "Must be a power of 2 currently", &
2338 8530 : repeats=.FALSE., default_i_val=8)
2339 8530 : CALL section_add_keyword(subsection, keyword)
2340 8530 : CALL keyword_release(keyword)
2341 :
2342 : CALL keyword_create(keyword, __LOCATION__, name="MAX_PERM_CYCLE", &
2343 : description="how large cyclic permutations to try", &
2344 8530 : repeats=.FALSE., default_i_val=6)
2345 8530 : CALL section_add_keyword(subsection, keyword)
2346 8530 : CALL keyword_release(keyword)
2347 :
2348 8530 : NULLIFY (subsubsection)
2349 : CALL section_create(subsubsection, __LOCATION__, name="M-SAMPLING", &
2350 : description="Permutation cycle length sampling settings", &
2351 8530 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
2352 : CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTION-TYPE", &
2353 : description="Distribution from which the cycle length m is sampled", &
2354 : usage="DISTRIBUTION-TYPE (SINGLEV|UNIFORM|LINEAR|QUADRATIC|EXPONENTIAL|GAUSSIAN)", &
2355 : default_i_val=helium_mdist_uniform, &
2356 : enum_c_vals=s2a( &
2357 : "SINGLEV", &
2358 : "UNIFORM", &
2359 : "LINEAR", &
2360 : "QUADRATIC", &
2361 : "EXPONENTIAL", &
2362 : "GAUSSIAN"), &
2363 : enum_i_vals=(/ &
2364 : helium_mdist_singlev, &
2365 : helium_mdist_uniform, &
2366 : helium_mdist_linear, &
2367 : helium_mdist_quadratic, &
2368 : helium_mdist_exponential, &
2369 8530 : helium_mdist_gaussian/))
2370 8530 : CALL section_add_keyword(subsubsection, keyword)
2371 8530 : CALL keyword_release(keyword)
2372 : CALL keyword_create(keyword, __LOCATION__, name="M-VALUE", &
2373 : description="Value of m treated in a special way "// &
2374 : "(specific behavior depends on the distribution type chosen)", &
2375 : repeats=.FALSE., &
2376 8530 : default_i_val=1)
2377 8530 : CALL section_add_keyword(subsubsection, keyword)
2378 8530 : CALL keyword_release(keyword)
2379 : CALL keyword_create(keyword, __LOCATION__, name="M-RATIO", &
2380 : description="Probability ratio betw M-VALUE and other cycle lengths", &
2381 : repeats=.FALSE., &
2382 8530 : default_r_val=1.0_dp)
2383 8530 : CALL section_add_keyword(subsubsection, keyword)
2384 8530 : CALL keyword_release(keyword)
2385 8530 : CALL section_add_subsection(subsection, subsubsection)
2386 8530 : CALL section_release(subsubsection)
2387 8530 : CALL section_add_subsection(section, subsection)
2388 8530 : CALL section_release(subsection) ! release CEPERLEY subsection
2389 :
2390 : ! worm algorithm parameters:
2391 8530 : NULLIFY (subsection)
2392 : CALL section_create(subsection, __LOCATION__, name="WORM", &
2393 : description="Enables sampling via the canonical worm algorithm adapted from Bonisegni", &
2394 8530 : n_keywords=12, n_subsections=0, repeats=.FALSE.)
2395 :
2396 : CALL keyword_create(keyword, __LOCATION__, name="CENTROID_DRMAX", &
2397 : description="Maximum displacement allowed for the centroid moves", &
2398 8530 : repeats=.FALSE., default_r_val=0.5_dp)
2399 8530 : CALL section_add_keyword(subsection, keyword)
2400 8530 : CALL keyword_release(keyword)
2401 :
2402 : CALL keyword_create(keyword, __LOCATION__, name="STAGING_L", &
2403 : description="From 2 up to max. L-1 beads will be moved", &
2404 8530 : repeats=.FALSE., default_i_val=5)
2405 8530 : CALL section_add_keyword(subsection, keyword)
2406 8530 : CALL keyword_release(keyword)
2407 :
2408 : CALL keyword_create(keyword, __LOCATION__, name="OPEN_CLOSE_SCALE", &
2409 : description="Open/Close acceptance adjustment parameter", &
2410 8530 : repeats=.FALSE., default_r_val=0.01_dp)
2411 8530 : CALL section_add_keyword(subsection, keyword)
2412 8530 : CALL keyword_release(keyword)
2413 :
2414 : CALL keyword_create(keyword, __LOCATION__, name="ALLOW_OPEN", &
2415 : description="Enable bosonic exchange sampling", &
2416 8530 : repeats=.FALSE., default_l_val=.TRUE.)
2417 8530 : CALL section_add_keyword(subsection, keyword)
2418 8530 : CALL keyword_release(keyword)
2419 :
2420 : CALL keyword_create(keyword, __LOCATION__, name="MAX_OPEN_CYCLES", &
2421 : description="If > 0 then reset positions and permutations to the previous closed &
2422 : & state if staying more than this amount of MC cycles in open state to avoid staying &
2423 : & trapped in open state for too long. Use with caution as it can potentially introduce &
2424 : & a bias in the sampling.", &
2425 8530 : repeats=.FALSE., default_i_val=0)
2426 8530 : CALL section_add_keyword(subsection, keyword)
2427 8530 : CALL keyword_release(keyword)
2428 :
2429 : CALL keyword_create(keyword, __LOCATION__, name="SHOW_STATISTICS", &
2430 : description="Show sampling statistics in output", &
2431 8530 : repeats=.FALSE., default_l_val=.TRUE.)
2432 8530 : CALL section_add_keyword(subsection, keyword)
2433 8530 : CALL keyword_release(keyword)
2434 :
2435 : CALL keyword_create(keyword, __LOCATION__, name="CENTROID_WEIGHT", &
2436 : description="Absolute weight of the centroid move", &
2437 8530 : repeats=.FALSE., default_i_val=10)
2438 8530 : CALL section_add_keyword(subsection, keyword)
2439 8530 : CALL keyword_release(keyword)
2440 :
2441 : CALL keyword_create(keyword, __LOCATION__, name="STAGING_WEIGHT", &
2442 : description="Absolute weight of the staging move", &
2443 8530 : repeats=.FALSE., default_i_val=30)
2444 8530 : CALL section_add_keyword(subsection, keyword)
2445 8530 : CALL keyword_release(keyword)
2446 :
2447 : CALL keyword_create(keyword, __LOCATION__, name="OPEN_CLOSE_WEIGHT", &
2448 : description="Absolute weight of the open/close move", &
2449 8530 : repeats=.FALSE., default_i_val=10)
2450 8530 : CALL section_add_keyword(subsection, keyword)
2451 8530 : CALL keyword_release(keyword)
2452 :
2453 : CALL keyword_create(keyword, __LOCATION__, name="HEAD_TAIL_WEIGHT", &
2454 : description="Absolute weight of the head/tail moves (both)", &
2455 8530 : repeats=.FALSE., default_i_val=10)
2456 8530 : CALL section_add_keyword(subsection, keyword)
2457 8530 : CALL keyword_release(keyword)
2458 :
2459 : CALL keyword_create(keyword, __LOCATION__, name="CRAWL_WEIGHT", &
2460 : description="Absolute weight of the crawl bwd/fwd moves (both)", &
2461 8530 : repeats=.FALSE., default_i_val=10)
2462 8530 : CALL section_add_keyword(subsection, keyword)
2463 8530 : CALL keyword_release(keyword)
2464 :
2465 : CALL keyword_create(keyword, __LOCATION__, name="CRAWL_REPETITION", &
2466 : description="Number of repeated crawl moves", &
2467 8530 : repeats=.FALSE., default_i_val=4)
2468 8530 : CALL section_add_keyword(subsection, keyword)
2469 8530 : CALL keyword_release(keyword)
2470 :
2471 : CALL keyword_create(keyword, __LOCATION__, name="SWAP_WEIGHT", &
2472 : description="Absolute weight of the crawl move", &
2473 8530 : repeats=.FALSE., default_i_val=10)
2474 8530 : CALL section_add_keyword(subsection, keyword)
2475 8530 : CALL keyword_release(keyword)
2476 :
2477 8530 : CALL section_add_subsection(section, subsection)
2478 8530 : CALL section_release(subsection) ! release WORM subsection
2479 :
2480 : ! end of worm parameters
2481 :
2482 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
2483 : description="Use periodic boundary conditions for helium", &
2484 8530 : repeats=.FALSE., default_l_val=.FALSE.)
2485 8530 : CALL section_add_keyword(section, keyword)
2486 8530 : CALL keyword_release(keyword)
2487 :
2488 : CALL keyword_create(keyword, __LOCATION__, name="CELL_SIZE", &
2489 : description="PBC unit cell size (NOTE 1: density, number of atoms"// &
2490 : " and volume are interdependent - give only two of them; "// &
2491 : "NOTE 2: for small cell sizes specify NATOMS instead)", &
2492 8530 : repeats=.FALSE., type_of_var=real_t, unit_str="angstrom")
2493 8530 : CALL section_add_keyword(section, keyword)
2494 8530 : CALL keyword_release(keyword)
2495 :
2496 : CALL keyword_create(keyword, __LOCATION__, name="CELL_SHAPE", &
2497 : description="PBC unit cell shape for helium", &
2498 : usage="CELL_SHAPE (CUBE|OCTAHEDRON)", &
2499 : default_i_val=helium_cell_shape_cube, &
2500 : enum_c_vals=s2a("CUBE", "OCTAHEDRON"), &
2501 8530 : enum_i_vals=(/helium_cell_shape_cube, helium_cell_shape_octahedron/))
2502 8530 : CALL section_add_keyword(section, keyword)
2503 8530 : CALL keyword_release(keyword)
2504 :
2505 : CALL keyword_create(keyword, __LOCATION__, name="DROPLET_RADIUS", &
2506 : description="Reject a move if any of the new positions does not lie within"// &
2507 : " this range from the center of gravity", &
2508 : repeats=.FALSE., type_of_var=real_t, default_r_val=HUGE(1.0_dp), &
2509 8530 : unit_str="angstrom")
2510 8530 : CALL section_add_keyword(section, keyword)
2511 8530 : CALL keyword_release(keyword)
2512 :
2513 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
2514 : description="trial density of helium for determining the helium "// &
2515 : "box size", &
2516 : repeats=.FALSE., &
2517 : default_r_val=cp_unit_to_cp2k(0.02186_dp, "angstrom^-3"), &
2518 8530 : unit_str="angstrom^-3")
2519 8530 : CALL section_add_keyword(section, keyword)
2520 8530 : CALL keyword_release(keyword)
2521 :
2522 : CALL keyword_create(keyword, __LOCATION__, name="PRESAMPLE", &
2523 : description="Presample He coordinates before first PIMD step", &
2524 8530 : repeats=.FALSE., default_l_val=.FALSE.)
2525 8530 : CALL section_add_keyword(section, keyword)
2526 8530 : CALL keyword_release(keyword)
2527 :
2528 : CALL section_create(subsection, __LOCATION__, name="RDF", &
2529 : description="Radial distribution settings", &
2530 8530 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
2531 :
2532 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2533 : description="Whether or not to actually calculate this property", &
2534 8530 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2535 8530 : CALL section_add_keyword(subsection, keyword)
2536 8530 : CALL keyword_release(keyword)
2537 :
2538 : CALL keyword_create(keyword, __LOCATION__, name="MAXR", &
2539 : description="Maximum RDF range, defaults to unit cell size", &
2540 : repeats=.FALSE., type_of_var=real_t, &
2541 8530 : unit_str="angstrom")
2542 8530 : CALL section_add_keyword(subsection, keyword)
2543 8530 : CALL keyword_release(keyword)
2544 :
2545 : CALL keyword_create(keyword, __LOCATION__, name="NBIN", &
2546 : description="Number of bins", &
2547 : repeats=.FALSE., &
2548 8530 : default_i_val=250)
2549 8530 : CALL section_add_keyword(subsection, keyword)
2550 8530 : CALL keyword_release(keyword)
2551 :
2552 : CALL keyword_create(keyword, __LOCATION__, name="SOLUTE_HE", &
2553 : description="Whether or not to calculate solute-He RDFs (if solute is present)", &
2554 8530 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2555 8530 : CALL section_add_keyword(subsection, keyword)
2556 8530 : CALL keyword_release(keyword)
2557 :
2558 : CALL keyword_create(keyword, __LOCATION__, name="HE_HE", &
2559 : description="Whether or not to calculate He-He RDFs", &
2560 8530 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2561 8530 : CALL section_add_keyword(subsection, keyword)
2562 8530 : CALL keyword_release(keyword)
2563 :
2564 8530 : CALL section_add_subsection(section, subsection)
2565 8530 : CALL section_release(subsection)
2566 :
2567 8530 : NULLIFY (subsection)
2568 : CALL section_create(subsection, __LOCATION__, name="RHO", &
2569 : description="Spatial distribution settings", &
2570 8530 : n_keywords=10, n_subsections=0, repeats=.FALSE.)
2571 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2572 : description="Whether or not to actually calculate densities "// &
2573 : "(requires significant amount of memory, depending on the value of NBIN)", &
2574 8530 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2575 8530 : CALL section_add_keyword(subsection, keyword)
2576 8530 : CALL keyword_release(keyword)
2577 : CALL keyword_create(keyword, __LOCATION__, name="NBIN", &
2578 : description="Number of grid points in each direction for density binning", &
2579 : repeats=.FALSE., &
2580 8530 : default_i_val=100)
2581 8530 : CALL section_add_keyword(subsection, keyword)
2582 8530 : CALL keyword_release(keyword)
2583 : !
2584 : CALL keyword_create(keyword, __LOCATION__, name="MIN_CYCLE_LENGTHS_WDG", &
2585 : description="Density of winding paths "// &
2586 : "not shorter than the given length", &
2587 : repeats=.FALSE., usage="<INT> <INT> .. <INT>", &
2588 8530 : type_of_var=integer_t, n_var=-1)
2589 8530 : CALL section_add_keyword(subsection, keyword)
2590 8530 : CALL keyword_release(keyword)
2591 : !
2592 : CALL keyword_create(keyword, __LOCATION__, name="MIN_CYCLE_LENGTHS_NON", &
2593 : description="Density of non-winding paths "// &
2594 : "not shorter than the given length", &
2595 : repeats=.FALSE., usage="<INT> <INT> .. <INT>", &
2596 8530 : type_of_var=integer_t, n_var=-1)
2597 8530 : CALL section_add_keyword(subsection, keyword)
2598 8530 : CALL keyword_release(keyword)
2599 : !
2600 : CALL keyword_create(keyword, __LOCATION__, name="MIN_CYCLE_LENGTHS_ALL", &
2601 : description="Density of all paths "// &
2602 : "not shorter than the given length", &
2603 : repeats=.FALSE., usage="<INT> <INT> .. <INT>", &
2604 8530 : type_of_var=integer_t, n_var=-1)
2605 8530 : CALL section_add_keyword(subsection, keyword)
2606 8530 : CALL keyword_release(keyword)
2607 : !
2608 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_NUMBER", &
2609 : description="Atom number density", &
2610 : repeats=.FALSE., &
2611 : type_of_var=logical_t, &
2612 : default_l_val=.TRUE., &
2613 8530 : lone_keyword_l_val=.TRUE.)
2614 8530 : CALL section_add_keyword(subsection, keyword)
2615 8530 : CALL keyword_release(keyword)
2616 : !
2617 : CALL keyword_create(keyword, __LOCATION__, name="PROJECTED_AREA_2", &
2618 : description="Projected area squared density, A*A(r)", &
2619 : repeats=.FALSE., &
2620 : type_of_var=logical_t, &
2621 : default_l_val=.FALSE., &
2622 8530 : lone_keyword_l_val=.TRUE.)
2623 8530 : CALL section_add_keyword(subsection, keyword)
2624 8530 : CALL keyword_release(keyword)
2625 : !
2626 : CALL keyword_create(keyword, __LOCATION__, name="WINDING_NUMBER_2", &
2627 : description="Winding number squared density, W*W(r)", &
2628 : repeats=.FALSE., &
2629 : type_of_var=logical_t, &
2630 : default_l_val=.FALSE., &
2631 8530 : lone_keyword_l_val=.TRUE.)
2632 8530 : CALL section_add_keyword(subsection, keyword)
2633 8530 : CALL keyword_release(keyword)
2634 : !
2635 : CALL keyword_create(keyword, __LOCATION__, name="WINDING_CYCLE_2", &
2636 : description="Winding number squared density, W^2(r)", &
2637 : repeats=.FALSE., &
2638 : type_of_var=logical_t, &
2639 : default_l_val=.FALSE., &
2640 8530 : lone_keyword_l_val=.TRUE.)
2641 8530 : CALL section_add_keyword(subsection, keyword)
2642 8530 : CALL keyword_release(keyword)
2643 : !
2644 : CALL keyword_create(keyword, __LOCATION__, name="MOMENT_OF_INERTIA", &
2645 : description="Moment of inertia density", &
2646 : repeats=.FALSE., &
2647 : type_of_var=logical_t, &
2648 : default_l_val=.FALSE., &
2649 8530 : lone_keyword_l_val=.TRUE.)
2650 8530 : CALL section_add_keyword(subsection, keyword)
2651 8530 : CALL keyword_release(keyword)
2652 :
2653 8530 : CALL section_add_subsection(section, subsection)
2654 8530 : CALL section_release(subsection)
2655 : ! end of subsection RHO
2656 :
2657 8530 : CALL create_coord_section(subsection, "HELIUM")
2658 8530 : CALL section_add_subsection(section, subsection)
2659 8530 : CALL section_release(subsection)
2660 :
2661 : CALL section_create(subsection, __LOCATION__, name="PERM", &
2662 : description="Permutation state used for restart", &
2663 8530 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2664 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
2665 : description="Specify particle index permutation for every "// &
2666 : "helium atom", repeats=.TRUE., usage="<INT> <INT> .. <INT>", &
2667 8530 : type_of_var=integer_t, n_var=-1)
2668 8530 : CALL section_add_keyword(subsection, keyword)
2669 8530 : CALL keyword_release(keyword)
2670 8530 : CALL section_add_subsection(section, subsection)
2671 8530 : CALL section_release(subsection)
2672 :
2673 : CALL section_create(subsection, __LOCATION__, name="AVERAGES", &
2674 : description="Average properties (used for restarts)", &
2675 8530 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
2676 : CALL keyword_create(keyword, __LOCATION__, name="PROJECTED_AREA", &
2677 : description="Projected area vector for all environments", &
2678 : repeats=.TRUE., usage="<REAL> <REAL> .. <REAL>", &
2679 8530 : type_of_var=real_t, n_var=-1)
2680 8530 : CALL section_add_keyword(subsection, keyword)
2681 8530 : CALL keyword_release(keyword)
2682 : CALL keyword_create(keyword, __LOCATION__, name="PROJECTED_AREA_2", &
2683 : description="Projected area vector squared for all environments", &
2684 : repeats=.TRUE., usage="<REAL> <REAL> .. <REAL>", &
2685 8530 : type_of_var=real_t, n_var=-1)
2686 8530 : CALL section_add_keyword(subsection, keyword)
2687 8530 : CALL keyword_release(keyword)
2688 : CALL keyword_create(keyword, __LOCATION__, name="WINDING_NUMBER_2", &
2689 : description="Winding number vector squared for all environments", &
2690 : repeats=.TRUE., usage="<REAL> <REAL> .. <REAL>", &
2691 8530 : type_of_var=real_t, n_var=-1)
2692 8530 : CALL section_add_keyword(subsection, keyword)
2693 8530 : CALL keyword_release(keyword)
2694 : CALL keyword_create(keyword, __LOCATION__, name="MOMENT_OF_INERTIA", &
2695 : description="Moment of inertia vector for all environments", &
2696 : repeats=.TRUE., usage="<REAL> <REAL> .. <REAL>", &
2697 8530 : type_of_var=real_t, n_var=-1)
2698 8530 : CALL section_add_keyword(subsection, keyword)
2699 8530 : CALL keyword_release(keyword)
2700 : CALL keyword_create(keyword, __LOCATION__, name="RDF", &
2701 : description="Radial distributions averaged over all environments", &
2702 : repeats=.TRUE., usage="<REAL> <REAL> .. <REAL>", &
2703 8530 : type_of_var=real_t, n_var=-1)
2704 8530 : CALL section_add_keyword(subsection, keyword)
2705 8530 : CALL keyword_release(keyword)
2706 : CALL keyword_create(keyword, __LOCATION__, name="RHO", &
2707 : description="Spatial distributions averaged over all environments", &
2708 : repeats=.TRUE., usage="<REAL> <REAL> .. <REAL>", &
2709 8530 : type_of_var=real_t, n_var=-1)
2710 8530 : CALL section_add_keyword(subsection, keyword)
2711 8530 : CALL keyword_release(keyword)
2712 : CALL keyword_create(keyword, __LOCATION__, name="IWEIGHT", &
2713 : description="Weight for the restarted quantities "// &
2714 : "(number of MC steps used to calculate the accumulated averages)", &
2715 : repeats=.FALSE., &
2716 8530 : default_i_val=0)
2717 8530 : CALL section_add_keyword(subsection, keyword)
2718 8530 : CALL keyword_release(keyword)
2719 8530 : CALL section_add_subsection(section, subsection)
2720 8530 : CALL section_release(subsection)
2721 :
2722 : CALL section_create(subsection, __LOCATION__, name="FORCE", &
2723 : description="Forces exerted by the helium on the solute system"// &
2724 : " (used for restarts)", &
2725 8530 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2726 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
2727 : description="Number of real values should be 3 * "// &
2728 : "<num_solute_atoms> * <num_solute_beads>", repeats=.TRUE., &
2729 : usage="<REAL> <REAL> .. <REAL>", type_of_var=real_t, &
2730 8530 : n_var=-1)
2731 8530 : CALL section_add_keyword(subsection, keyword)
2732 8530 : CALL keyword_release(keyword)
2733 8530 : CALL section_add_subsection(section, subsection)
2734 8530 : CALL section_release(subsection)
2735 :
2736 : CALL section_create(subsection, __LOCATION__, name="RNG_STATE", &
2737 : description="Random number generator state for all processors", &
2738 8530 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2739 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
2740 : description="Three real arrays of DIMENSION(3,2) times two RNG "// &
2741 : "streams - 36 real values per processor", &
2742 : repeats=.TRUE., usage="automatically filled, do not edit by hand", &
2743 8530 : type_of_var=real_t, n_var=-1)
2744 8530 : CALL section_add_keyword(subsection, keyword)
2745 8530 : CALL keyword_release(keyword)
2746 8530 : CALL section_add_subsection(section, subsection)
2747 8530 : CALL section_release(subsection)
2748 :
2749 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
2750 : description="The section that controls the output of the helium code", &
2751 8530 : n_keywords=16, n_subsections=0, repeats=.FALSE.)
2752 :
2753 : ! *************************************************************************
2754 : !> Printkeys for properties output
2755 : ! *************************************************************************
2756 8530 : NULLIFY (print_key)
2757 :
2758 : ! Properties printed at SILENT print level
2759 : !
2760 :
2761 : ! Properties printed at LOW print level
2762 : !
2763 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY", &
2764 : description="Controls the output of helium energies"// &
2765 : " (averaged over MC step)", &
2766 8530 : print_level=low_print_level, common_iter_levels=1)
2767 8530 : CALL section_add_subsection(subsection, print_key)
2768 8530 : CALL section_release(print_key)
2769 : !
2770 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROJECTED_AREA_2_AVG", &
2771 : description="Controls the output of the average projected area squared vector", &
2772 8530 : print_level=low_print_level, common_iter_levels=1)
2773 8530 : CALL section_add_subsection(subsection, print_key)
2774 8530 : CALL section_release(print_key)
2775 : !
2776 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WINDING_NUMBER_2_AVG", &
2777 : description="Controls the output of the average winding number vector squared", &
2778 8530 : print_level=low_print_level, common_iter_levels=1)
2779 8530 : CALL section_add_subsection(subsection, print_key)
2780 8530 : CALL section_release(print_key)
2781 : !
2782 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENT_OF_INERTIA_AVG", &
2783 : description="Controls the output of the average moment of inertia vector", &
2784 8530 : print_level=low_print_level, common_iter_levels=1)
2785 8530 : CALL section_add_subsection(subsection, print_key)
2786 8530 : CALL section_release(print_key)
2787 :
2788 : ! Properties printed at MEDIUM print level
2789 : !
2790 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RDF", &
2791 : description="Controls the output of helium radial distribution functions", &
2792 8530 : print_level=medium_print_level, common_iter_levels=1)
2793 8530 : CALL section_add_subsection(subsection, print_key)
2794 8530 : CALL section_release(print_key)
2795 :
2796 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RHO", &
2797 : description="Controls the output of the helium density "// &
2798 : "(Gaussian cube file format)", &
2799 : each_iter_names=s2a("PINT"), each_iter_values=(/100/), &
2800 : print_level=medium_print_level, common_iter_levels=1, &
2801 8530 : add_last=add_last_numeric)
2802 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
2803 : description="Specifies the maximum number of backup copies.", &
2804 : usage="BACKUP_COPIES {int}", &
2805 8530 : default_i_val=1)
2806 8530 : CALL section_add_keyword(print_key, keyword)
2807 8530 : CALL keyword_release(keyword)
2808 8530 : CALL section_add_subsection(subsection, print_key)
2809 8530 : CALL section_release(print_key)
2810 : !
2811 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROJECTED_AREA", &
2812 : description="Controls the output of the projected area vector", &
2813 8530 : print_level=medium_print_level, common_iter_levels=1)
2814 8530 : CALL section_add_subsection(subsection, print_key)
2815 8530 : CALL section_release(print_key)
2816 : !
2817 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WINDING_NUMBER", &
2818 : description="Controls the output of the winding number vector", &
2819 8530 : print_level=medium_print_level, common_iter_levels=1)
2820 8530 : CALL section_add_subsection(subsection, print_key)
2821 8530 : CALL section_release(print_key)
2822 : !
2823 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENT_OF_INERTIA", &
2824 : description="Controls the output of the moment of inertia vector", &
2825 8530 : print_level=medium_print_level, common_iter_levels=1)
2826 8530 : CALL section_add_subsection(subsection, print_key)
2827 8530 : CALL section_release(print_key)
2828 : !
2829 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PLENGTH", &
2830 : description="Controls the output of the helium permutation length", &
2831 8530 : print_level=medium_print_level, common_iter_levels=1)
2832 8530 : CALL section_add_subsection(subsection, print_key)
2833 8530 : CALL section_release(print_key)
2834 :
2835 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ACTION", &
2836 : description="Controls the output of the total helium action", &
2837 8530 : print_level=medium_print_level, common_iter_levels=1)
2838 8530 : CALL section_add_subsection(subsection, print_key)
2839 8530 : CALL section_release(print_key)
2840 :
2841 : ! Properties printed at HIGH print level
2842 : !
2843 : CALL cp_print_key_section_create(print_key, __LOCATION__, "COORDINATES", &
2844 : description="Controls the output of helium coordinates", &
2845 8530 : print_level=high_print_level, common_iter_levels=1)
2846 : CALL keyword_create(keyword, __LOCATION__, name="FORMAT", &
2847 : description="Output file format for the coordinates", &
2848 : usage="FORMAT (PDB|XYZ)", &
2849 : default_i_val=fmt_id_pdb, &
2850 : enum_c_vals=s2a("PDB", "XYZ"), &
2851 : enum_i_vals=(/fmt_id_pdb, fmt_id_xyz/), &
2852 : enum_desc=s2a("Bead coordinates and connectivity is written in PDB format", &
2853 8530 : "Only bead coordinates are written in XYZ format"))
2854 8530 : CALL section_add_keyword(print_key, keyword)
2855 8530 : CALL keyword_release(keyword)
2856 8530 : CALL section_add_subsection(subsection, print_key)
2857 8530 : CALL section_release(print_key)
2858 : !
2859 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PERM", &
2860 : description="Controls the output of the helium permutation state", &
2861 8530 : print_level=high_print_level, common_iter_levels=1)
2862 : CALL keyword_create(keyword, __LOCATION__, name="FORMAT", &
2863 : description="Output format for the permutation", &
2864 : usage="FORMAT (CYCLE|PLAIN)", &
2865 : default_i_val=perm_cycle, &
2866 : enum_c_vals=s2a("CYCLE", "PLAIN"), &
2867 : enum_i_vals=(/perm_cycle, perm_plain/), &
2868 : enum_desc=s2a( &
2869 : "Cycle notation with winding cycles enclosed"// &
2870 : " in '[...]' and non-winding ones enclosed in '(...)'", &
2871 8530 : "Plain permutation output, i.e. P(1) ... P(N)"))
2872 8530 : CALL section_add_keyword(print_key, keyword)
2873 8530 : CALL keyword_release(keyword)
2874 8530 : CALL section_add_subsection(subsection, print_key)
2875 8530 : CALL section_release(print_key)
2876 :
2877 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FORCES", &
2878 : description="Controls the output of the helium forces on the solute", &
2879 8530 : print_level=high_print_level, common_iter_levels=1)
2880 8530 : CALL section_add_subsection(subsection, print_key)
2881 8530 : CALL section_release(print_key)
2882 :
2883 : ! Properties printed at DEBUG print level
2884 : !
2885 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ACCEPTS", &
2886 : description="Controls the output of the helium acceptance data", &
2887 8530 : print_level=debug_print_level, common_iter_levels=1)
2888 8530 : CALL section_add_subsection(subsection, print_key)
2889 8530 : CALL section_release(print_key)
2890 : !
2891 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FORCES_INST", &
2892 : description="Controls the output of the instantaneous helium forces on the solute", &
2893 8530 : print_level=debug_print_level, common_iter_levels=1)
2894 8530 : CALL section_add_subsection(subsection, print_key)
2895 8530 : CALL section_release(print_key)
2896 :
2897 8530 : CALL section_add_subsection(section, subsection)
2898 8530 : CALL section_release(subsection)
2899 :
2900 8530 : RETURN
2901 : END SUBROUTINE create_helium_section
2902 :
2903 : END MODULE input_cp2k_motion
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