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input_cp2k_motion.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> 10.2005 split input_cp2k into smaller modules [fawzi]
11!> 01.2020 add keywords related to Space Groups [pcazade]
12!> \author teo & fawzi
13! **************************************************************************************************
14MODULE input_cp2k_motion
15 USE bibliography, ONLY: brieuc2016, &
16 byrd1995, &
17 ceriotti2010, &
18 ceriotti2012, &
19 ceriotti2014, &
20 henkelman1999, &
21 henkelman2014, &
22 kapil2016, &
23 lindh1995
24 USE cp_output_handling, ONLY: add_last_numeric, &
25 cp_print_key_section_create, &
26 debug_print_level, &
27 high_print_level, &
28 low_print_level, &
29 medium_print_level
30 USE cp_units, ONLY: cp_unit_to_cp2k
31 USE input_constants, ONLY: &
32 bfgs_direct, bfgs_inverse, debug_lbfgs, default_bfgs_method_id, default_cg_method_id, default_dimer_method_id, &
33 default_lbfgs_method_id, default_minimization_method_id, default_ts_method_id, &
34 dimer_init_molden, dimer_init_random, &
35 do_mc_gemc_npt, do_mc_gemc_nvt, do_mc_traditional, do_mc_virial, fix_none, fix_x, fix_xy, &
36 fix_xz, fix_y, fix_yz, fix_z, fmt_id_pdb, fmt_id_xyz, gaussian, helium_cell_shape_cube, &
37 helium_cell_shape_octahedron, helium_forces_average, helium_forces_last, &
38 helium_mdist_exponential, helium_mdist_gaussian, helium_mdist_linear, &
39 helium_mdist_quadratic, helium_mdist_singlev, helium_mdist_uniform, &
40 helium_sampling_ceperley, helium_sampling_worm, helium_solute_intpot_mwater, helium_solute_intpot_nnp, &
41 helium_solute_intpot_none, high_lbfgs, integrate_exact, integrate_numeric, low_lbfgs, ls_2pnt, ls_3pnt, ls_fit, &
42 ls_gold, ls_none, matrix_init_cholesky, matrix_init_diagonal, medium_lbfgs, numerical, perm_cycle, &
43 perm_plain, propagator_pimd, propagator_rpmd, propagator_cmd, propagator_bcmd, silent_lbfgs, &
44 transformation_normal, transformation_stage
45 USE input_cp2k_constraints, ONLY: create_constraint_section
46 USE input_cp2k_free_energy, ONLY: create_fe_section
47 USE input_cp2k_md, ONLY: create_md_section
48 USE input_cp2k_motion_print, ONLY: add_format_keyword, &
49 create_motion_print_section
50 USE input_cp2k_neb, ONLY: create_band_section
51 USE input_cp2k_subsys, ONLY: create_rng_section
52 USE input_cp2k_thermostats, ONLY: create_coord_section, &
53 create_gle_section, &
54 create_velocity_section
55 USE input_cp2k_tmc, ONLY: create_tmc_section
56 USE input_keyword_types, ONLY: keyword_create, &
57 keyword_release, &
58 keyword_type
59 USE input_section_types, ONLY: section_add_keyword, &
60 section_add_subsection, &
61 section_create, &
62 section_release, &
63 section_type
64 USE input_val_types, ONLY: integer_t, &
65 lchar_t, &
66 logical_t, &
67 real_t, &
68 char_t
69 USE kinds, ONLY: dp
70 USE string_utilities, ONLY: newline, &
71 s2a
72#include "../base/base_uses.f90"
73
74 IMPLICIT NONE
75 PRIVATE
76
77 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
78 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_motion'
79
80 PUBLIC :: create_motion_section
81
82CONTAINS
83
84! **************************************************************************************************
85!> \brief creates the motion section
86!> \param section the section to be created
87!> \author teo
88! **************************************************************************************************
89 SUBROUTINE create_motion_section(section)
90 TYPE(section_type), POINTER :: section
91
92 TYPE(section_type), POINTER :: subsection
93
94 cpassert(.NOT. ASSOCIATED(section))
95 CALL section_create(section, __location__, name="motion", &
96 description="This section defines a set of tool connected with the motion of the nuclei.", &
97 n_keywords=1, n_subsections=1, repeats=.false.)
98
99 NULLIFY (subsection)
100
101 CALL create_geoopt_section(subsection, __location__, label="GEO_OPT", &
102 description="This section sets the environment of the geometry optimizer.", &
103 just_optimizers=.false., &
104 use_model_hessian=.true.)
105 CALL section_add_subsection(section, subsection)
106 CALL section_release(subsection)
107
108 CALL create_cell_opt_section(subsection)
109 CALL section_add_subsection(section, subsection)
110 CALL section_release(subsection)
111
112 CALL create_shellcore_opt_section(subsection)
113 CALL section_add_subsection(section, subsection)
114 CALL section_release(subsection)
115
116 CALL create_md_section(subsection)
117 CALL section_add_subsection(section, subsection)
118 CALL section_release(subsection)
119
120 CALL create_driver_section(subsection)
121 CALL section_add_subsection(section, subsection)
122 CALL section_release(subsection)
123
124 CALL create_fe_section(subsection)
125 CALL section_add_subsection(section, subsection)
126 CALL section_release(subsection)
127
128 CALL create_constraint_section(subsection)
129 CALL section_add_subsection(section, subsection)
130 CALL section_release(subsection)
131
132 CALL create_fp_section(subsection)
133 CALL section_add_subsection(section, subsection)
134 CALL section_release(subsection)
135
136 CALL create_mc_section(subsection)
137 CALL section_add_subsection(section, subsection)
138 CALL section_release(subsection)
139
140 CALL create_tmc_section(subsection)
141 CALL section_add_subsection(section, subsection)
142 CALL section_release(subsection)
143
144 CALL create_pint_section(subsection)
145 CALL section_add_subsection(section, subsection)
146 CALL section_release(subsection)
147
148 CALL create_band_section(subsection)
149 CALL section_add_subsection(section, subsection)
150 CALL section_release(subsection)
151
152 CALL create_motion_print_section(subsection)
153 CALL section_add_subsection(section, subsection)
154 CALL section_release(subsection)
155
156 END SUBROUTINE create_motion_section
157
158! **************************************************************************************************
159!> \brief creates the Monte Carlo section
160!> \param section the section to be created
161!> \author matt
162! **************************************************************************************************
163 SUBROUTINE create_mc_section(section)
164 TYPE(section_type), POINTER :: section
165
166 TYPE(keyword_type), POINTER :: keyword
167 TYPE(section_type), POINTER :: subsection
168
169 cpassert(.NOT. ASSOCIATED(section))
170 CALL section_create(section, __location__, name="mc", &
171 description="This section sets parameters to set up a MonteCarlo calculation.", &
172 n_keywords=10, n_subsections=2, repeats=.false.)
173
174 NULLIFY (keyword, subsection)
175
176 CALL keyword_create(keyword, __location__, name="NSTEP", &
177 description="Specifies the number of MC cycles.", &
178 usage="NSTEP {integer}", &
179 default_i_val=100)
180 CALL section_add_keyword(section, keyword)
181 CALL keyword_release(keyword)
182
183 CALL keyword_create(keyword, __location__, name="IPRINT", &
184 description="Prints coordinate/cell/etc information every IPRINT steps.", &
185 usage="IPRINT {integer}", &
186 default_i_val=1)
187 CALL section_add_keyword(section, keyword)
188 CALL keyword_release(keyword)
189
190 CALL keyword_create(keyword, __location__, name="NMOVES", &
191 description="Specifies the number of classical moves between energy evaluations. ", &
192 usage="NMOVES {integer}", &
193 default_i_val=4)
194 CALL section_add_keyword(section, keyword)
195 CALL keyword_release(keyword)
196
197 CALL keyword_create(keyword, __location__, name="NSWAPMOVES", &
198 description="How many insertions to try per swap move.", &
199 usage="NSWAPMOVES {integer}", &
200 default_i_val=16)
201 CALL section_add_keyword(section, keyword)
202 CALL keyword_release(keyword)
203
204 CALL keyword_create(keyword, __location__, name="LBIAS", &
205 description="Dictates if we presample moves with a different potential.", &
206 usage="LBIAS {logical}", &
207 default_l_val=.false.)
208 CALL section_add_keyword(section, keyword)
209 CALL keyword_release(keyword)
210
211 CALL keyword_create(keyword, __location__, name="LSTOP", &
212 description="Makes nstep in terms of steps, instead of cycles.", &
213 usage="LSTOP {logical}", &
214 default_l_val=.false.)
215 CALL section_add_keyword(section, keyword)
216 CALL keyword_release(keyword)
217
218 CALL keyword_create(keyword, __location__, name="LDISCRETE", &
219 description="Changes the volume of the box in discrete steps, one side at a time.", &
220 usage="LDISCRETE {logical}", &
221 default_l_val=.false.)
222 CALL section_add_keyword(section, keyword)
223 CALL keyword_release(keyword)
224
225 CALL keyword_create(keyword, __location__, name="RCLUS", &
226 description="The cluster cut off radius in angstroms.", &
227 usage="RCLUS {real}", &
228 default_r_val=1.0e0_dp)
229 CALL section_add_keyword(section, keyword)
230 CALL keyword_release(keyword)
231
232 CALL keyword_create(keyword, __location__, name="RESTART", &
233 description="Read initial configuration from restart file.", &
234 usage="RESTART {logical}", &
235 default_l_val=.false.)
236 CALL section_add_keyword(section, keyword)
237 CALL keyword_release(keyword)
238
239 CALL keyword_create( &
240 keyword, __location__, name="NVIRIAL", &
241 description="Use this many random orientations to compute the second virial coefficient (ENSEMBLE=VIRIAL)", &
242 usage="NVIRIAL {integer}", &
243 default_i_val=1000)
244 CALL section_add_keyword(section, keyword)
245 CALL keyword_release(keyword)
246
247 CALL keyword_create(keyword, __location__, name="ENSEMBLE", &
248 description="Specify the type of simulation", &
249 usage="ENSEMBLE (TRADITIONAL|GEMC_NVT|GEMC_NPT|VIRIAL)", &
250 enum_c_vals=s2a("TRADITIONAL", "GEMC_NVT", "GEMC_NPT", "VIRIAL"), &
251 enum_i_vals=[do_mc_traditional, do_mc_gemc_nvt, do_mc_gemc_npt, do_mc_virial], &
252 default_i_val=do_mc_traditional)
253 CALL section_add_keyword(section, keyword)
254 CALL keyword_release(keyword)
255
256 CALL keyword_create(keyword, __location__, name="RESTART_FILE_NAME", &
257 description="Name of the restart file for MC information.", &
258 usage="RESTART_FILE_NAME {filename}", &
259 default_lc_val="")
260 CALL section_add_keyword(section, keyword)
261 CALL keyword_release(keyword)
262
263 CALL keyword_create(keyword, __location__, name="MOVES_FILE_NAME", &
264 description="The file to print the move statistics to.", &
265 usage="MOVES_FILE_NAME {filename}", &
266 default_lc_val="")
267 CALL section_add_keyword(section, keyword)
268 CALL keyword_release(keyword)
269
270 CALL keyword_create(keyword, __location__, name="MOLECULES_FILE_NAME", &
271 description="The file to print the number of molecules to.", &
272 usage="MOLECULES_FILE_NAME {filename}", &
273 default_lc_val="")
274 CALL section_add_keyword(section, keyword)
275 CALL keyword_release(keyword)
276
277 CALL keyword_create(keyword, __location__, name="COORDINATE_FILE_NAME", &
278 description="The file to print the current coordinates to.", &
279 usage="COORDINATE_FILE_NAME {filename}", &
280 default_lc_val="")
281 CALL section_add_keyword(section, keyword)
282 CALL keyword_release(keyword)
283
284 CALL keyword_create(keyword, __location__, name="ENERGY_FILE_NAME", &
285 description="The file to print current energies to.", &
286 usage="ENERGY_FILE_NAME {filename}", &
287 default_lc_val="")
288 CALL section_add_keyword(section, keyword)
289 CALL keyword_release(keyword)
290
291 CALL keyword_create(keyword, __location__, name="DATA_FILE_NAME", &
292 description="The file to print current configurational info to.", &
293 usage="DATA_FILE_NAME {filename}", &
294 default_lc_val="")
295 CALL section_add_keyword(section, keyword)
296 CALL keyword_release(keyword)
297
298 CALL keyword_create(keyword, __location__, name="CELL_FILE_NAME", &
299 description="The file to print current cell length info to.", &
300 usage="CELL_FILE_NAME {filename}", &
301 default_lc_val="")
302 CALL section_add_keyword(section, keyword)
303 CALL keyword_release(keyword)
304
305 CALL keyword_create(keyword, __location__, name="MAX_DISP_FILE_NAME", &
306 description="The file to print current maximum displacement info to.", &
307 usage="MAX_DISP_FILE_NAME {filename}", &
308 default_lc_val="")
309 CALL section_add_keyword(section, keyword)
310 CALL keyword_release(keyword)
311
312 CALL keyword_create(keyword, __location__, name="BOX2_FILE_NAME", &
313 description="For GEMC, the name of the input file for the other box.", &
314 usage="BOX2_FILE_NAME {filename}", &
315 default_lc_val="")
316 CALL section_add_keyword(section, keyword)
317 CALL keyword_release(keyword)
318
319 CALL keyword_create(keyword, __location__, name="PRESSURE", &
320 description="The pressure for NpT simulations, in bar.", &
321 usage="PRESSURE {real}", &
322 type_of_var=real_t)
323 CALL section_add_keyword(section, keyword)
324 CALL keyword_release(keyword)
325
326 CALL keyword_create(keyword, __location__, name="TEMPERATURE", &
327 description="The temperature of the simulation, in Kelvin.", &
328 usage="TEMPERATURE {real}", &
329 type_of_var=real_t)
330 CALL section_add_keyword(section, keyword)
331 CALL keyword_release(keyword)
332
333 CALL keyword_create( &
334 keyword, __location__, name="VIRIAL_TEMPS", &
335 description="The temperatures you wish to compute the virial coefficient for. Only used if ensemble=VIRIAL.", &
336 usage="VIRIAL_TEMPS {real} {real} ... ", &
337 n_var=-1, type_of_var=real_t)
338 CALL section_add_keyword(section, keyword)
339 CALL keyword_release(keyword)
340
341 CALL keyword_create(keyword, __location__, name="DISCRETE_STEP", &
342 description="The size of the discrete volume move step, in angstroms.", &
343 usage="DISCRETE_STEP {real}", &
344 default_r_val=1.0e0_dp)
345 CALL section_add_keyword(section, keyword)
346 CALL keyword_release(keyword)
347
348 CALL keyword_create(keyword, __location__, name="ETA", &
349 description="The free energy bias (in Kelvin) for swapping a molecule of each type into this box.", &
350 usage="ETA {real} {real} ... ", &
351 n_var=-1, type_of_var=real_t)
352 CALL section_add_keyword(section, keyword)
353 CALL keyword_release(keyword)
354
355 CALL keyword_create(keyword, __location__, name="RANDOMTOSKIP", &
356 description="Number of random numbers from the acceptance/rejection stream to skip", &
357 usage="RANDOMTOSKIP {integer}", &
358 default_i_val=0)
359 CALL section_add_keyword(section, keyword)
360 CALL keyword_release(keyword)
361
362 CALL create_avbmc_section(subsection)
363 CALL section_add_subsection(section, subsection)
364 CALL section_release(subsection)
365
366 CALL create_move_prob_section(subsection)
367 CALL section_add_subsection(section, subsection)
368 CALL section_release(subsection)
369
370 CALL create_update_section(subsection)
371 CALL section_add_subsection(section, subsection)
372 CALL section_release(subsection)
373
374 CALL create_max_disp_section(subsection)
375 CALL section_add_subsection(section, subsection)
376 CALL section_release(subsection)
377
378 END SUBROUTINE create_mc_section
379
380! **************************************************************************************************
381!> \brief ...
382!> \param section will contain the AVBMC parameters for MC
383!> \author matt
384! **************************************************************************************************
385 SUBROUTINE create_avbmc_section(section)
386 TYPE(section_type), POINTER :: section
387
388 TYPE(keyword_type), POINTER :: keyword
389
390 cpassert(.NOT. ASSOCIATED(section))
391
392 CALL section_create(section, __location__, name="avbmc", &
393 description="Parameters for Aggregation Volume Bias Monte Carlo (AVBMC) "// &
394 "which explores cluster formation and destruction. "// &
395 "Chen and Siepmann, J. Phys. Chem. B 105, 11275-11282 (2001).", &
396 n_keywords=5, n_subsections=0, repeats=.false.)
397
398 NULLIFY (keyword)
399
400 CALL keyword_create( &
401 keyword, __location__, name="PBIAS", &
402 description="The probability of swapping to an inner region in an AVBMC swap move for each molecule type.", &
403 usage="PBIAS {real} {real} ... ", &
404 n_var=-1, type_of_var=real_t)
405 CALL section_add_keyword(section, keyword)
406 CALL keyword_release(keyword)
407
408 CALL keyword_create(keyword, __location__, name="AVBMC_ATOM", &
409 description="The target atom for an AVBMC swap move for each molecule type.", &
410 usage="AVBMC_ATOM {integer} {integer} ... ", &
411 n_var=-1, type_of_var=integer_t)
412 CALL section_add_keyword(section, keyword)
413 CALL keyword_release(keyword)
414
415 CALL keyword_create(keyword, __location__, name="AVBMC_RMIN", &
416 description="The inner radius for an AVBMC swap move, in angstroms for every molecule type.", &
417 usage="AVBMC_RMIN {real} {real} ... ", &
418 n_var=-1, type_of_var=real_t)
419 CALL section_add_keyword(section, keyword)
420 CALL keyword_release(keyword)
421
422 CALL keyword_create(keyword, __location__, name="AVBMC_RMAX", &
423 description="The outer radius for an AVBMC swap move, in angstroms, for every molecule type.", &
424 usage="AVBMC_RMAX {real} {real} ... ", &
425 n_var=-1, type_of_var=real_t)
426 CALL section_add_keyword(section, keyword)
427 CALL keyword_release(keyword)
428
429 END SUBROUTINE create_avbmc_section
430
431! **************************************************************************************************
432!> \brief ...
433!> \param section will contain the probabilities for attempting each move
434!> type in Monte Carlo
435!> \author matt
436! **************************************************************************************************
437 SUBROUTINE create_move_prob_section(section)
438 TYPE(section_type), POINTER :: section
439
440 TYPE(keyword_type), POINTER :: keyword
441 TYPE(section_type), POINTER :: subsection
442
443 cpassert(.NOT. ASSOCIATED(section))
444
445 CALL section_create(section, __location__, name="move_probabilities", &
446 description="Parameters for fraction of moves performed for each move type.", &
447 n_keywords=5, n_subsections=2, repeats=.false.)
448
449 NULLIFY (keyword, subsection)
450
451 CALL keyword_create(keyword, __location__, name="PMHMC", &
452 description="The probability of attempting a hybrid MC move.", &
453 usage="PMHMC {real}", &
454 type_of_var=real_t, default_r_val=0.0e0_dp)
455 CALL section_add_keyword(section, keyword)
456 CALL keyword_release(keyword)
457
458 CALL keyword_create(keyword, __location__, name="PMTRANS", &
459 description="The probability of attempting a molecule translation.", &
460 usage="PMTRANS {real}", &
461 type_of_var=real_t)
462 CALL section_add_keyword(section, keyword)
463 CALL keyword_release(keyword)
464
465 CALL keyword_create(keyword, __location__, name="PMCLTRANS", &
466 description="The probability of attempting a cluster translation.", &
467 usage="PMCLTRANS {real}", &
468 type_of_var=real_t, default_r_val=0.0e0_dp)
469 CALL section_add_keyword(section, keyword)
470 CALL keyword_release(keyword)
471
472 CALL keyword_create(keyword, __location__, name="PMAVBMC", &
473 description="The probability of attempting an AVBMC swap move.", &
474 usage="PMAVBMC {real}", &
475 default_r_val=0.0e0_dp)
476 CALL section_add_keyword(section, keyword)
477 CALL keyword_release(keyword)
478
479 CALL keyword_create(keyword, __location__, name="PMTRAION", &
480 description="The probability of attempting a conformational change.", &
481 usage="PMTRAION {real}", &
482 type_of_var=real_t)
483 CALL section_add_keyword(section, keyword)
484 CALL keyword_release(keyword)
485
486 CALL keyword_create(keyword, __location__, name="PMSWAP", &
487 description="The probability of attempting a swap move.", &
488 usage="PMSWAP {real}", &
489 type_of_var=real_t, default_r_val=0.0e0_dp)
490 CALL section_add_keyword(section, keyword)
491 CALL keyword_release(keyword)
492
493 CALL keyword_create(keyword, __location__, name="PMVOLUME", &
494 description="The probability of attempting a volume move.", &
495 usage="PMVOLUME {real}", &
496 type_of_var=real_t, default_r_val=0.0e0_dp)
497 CALL section_add_keyword(section, keyword)
498 CALL keyword_release(keyword)
499
500 CALL create_mol_prob_section(subsection)
501 CALL section_add_subsection(section, subsection)
502 CALL section_release(subsection)
503
504 CALL create_box_prob_section(subsection)
505 CALL section_add_subsection(section, subsection)
506 CALL section_release(subsection)
507
508 END SUBROUTINE create_move_prob_section
509
510! **************************************************************************************************
511!> \brief ...
512!> \param section will contain the probabilities for attempting various moves
513!> on the various molecule types present in the system
514!> \author matt
515! **************************************************************************************************
516 SUBROUTINE create_mol_prob_section(section)
517 TYPE(section_type), POINTER :: section
518
519 TYPE(keyword_type), POINTER :: keyword
520
521 cpassert(.NOT. ASSOCIATED(section))
522
523 CALL section_create(section, __location__, name="mol_probabilities", &
524 description="Probabilities of attempting various moves types on "// &
525 "the various molecular types present in the simulation.", &
526 n_keywords=5, n_subsections=0, repeats=.false.)
527
528 NULLIFY (keyword)
529
530 CALL keyword_create(keyword, __location__, name="PMAVBMC_MOL", &
531 description="The probability of attempting an AVBMC swap move on each molecule type.", &
532 usage="PMAVBMC_MOL {real} {real} ... ", &
533 n_var=-1, type_of_var=real_t)
534 CALL section_add_keyword(section, keyword)
535 CALL keyword_release(keyword)
536
537 CALL keyword_create(keyword, __location__, name="PMSWAP_MOL", &
538 description="The probability of attempting a molecule swap of a given molecule type.", &
539 usage="PMSWAP_MOL {real} {real} ... ", &
540 n_var=-1, type_of_var=real_t)
541 CALL section_add_keyword(section, keyword)
542 CALL keyword_release(keyword)
543
544 CALL keyword_create(keyword, __location__, name="PMROT_MOL", &
545 description="The probability of attempting a molecule rotation of a given molecule type.", &
546 usage="PMROT_MOL {real} {real} ... ", &
547 n_var=-1, type_of_var=real_t)
548 CALL section_add_keyword(section, keyword)
549 CALL keyword_release(keyword)
550
551 CALL keyword_create(keyword, __location__, name="PMTRAION_MOL", &
552 description="The probability of attempting a conformational change of a given molecule type.", &
553 usage="PMTRAION_MOL {real} {real} ... ", &
554 n_var=-1, type_of_var=real_t)
555 CALL section_add_keyword(section, keyword)
556 CALL keyword_release(keyword)
557
558 CALL keyword_create(keyword, __location__, name="PMTRANS_MOL", &
559 description="The probability of attempting a molecule translation of a given molecule type.", &
560 usage="PMTRANS_MOL {real} {real} ... ", &
561 n_var=-1, type_of_var=real_t)
562 CALL section_add_keyword(section, keyword)
563 CALL keyword_release(keyword)
564
565 END SUBROUTINE create_mol_prob_section
566
567! **************************************************************************************************
568!> \brief ...
569!> \param section will contain the probabilities for attempting various moves
570!> on the box where the variable is present
571!> \author matt
572! **************************************************************************************************
573 SUBROUTINE create_box_prob_section(section)
574 TYPE(section_type), POINTER :: section
575
576 TYPE(keyword_type), POINTER :: keyword
577
578 cpassert(.NOT. ASSOCIATED(section))
579
580 CALL section_create(section, __location__, name="BOX_PROBABILITIES", &
581 description="Probabilities of attempting various moves types on "// &
582 "the box.", &
583 n_keywords=2, n_subsections=0, repeats=.false.)
584
585 NULLIFY (keyword)
586
587 CALL keyword_create(keyword, __location__, name="PMHMC_BOX", &
588 description="The probability of attempting a HMC move on this box.", &
589 usage="PMHMC_BOX {real}", &
590 type_of_var=real_t, default_r_val=1.0e0_dp)
591 CALL section_add_keyword(section, keyword)
592 CALL keyword_release(keyword)
593
594 CALL keyword_create(keyword, __location__, name="PMVOL_BOX", &
595 description="The probability of attempting a volume move on this box (GEMC_NpT).", &
596 usage="PMVOL_BOX {real}", &
597 type_of_var=real_t, default_r_val=1.0e0_dp)
598 CALL section_add_keyword(section, keyword)
599 CALL keyword_release(keyword)
600
601 CALL keyword_create(keyword, __location__, name="PMCLUS_BOX", &
602 description="The probability of attempting a cluster move in this box", &
603 usage="PMCLUS_BOX {real}", &
604 type_of_var=real_t, default_r_val=1.0e0_dp)
605 CALL section_add_keyword(section, keyword)
606 CALL keyword_release(keyword)
607
608 END SUBROUTINE create_box_prob_section
609
610! **************************************************************************************************
611!> \brief ...
612!> \param section will contain the frequency for updating maximum
613!> displacements for various moves
614!> \author matt
615! **************************************************************************************************
616 SUBROUTINE create_update_section(section)
617 TYPE(section_type), POINTER :: section
618
619 TYPE(keyword_type), POINTER :: keyword
620
621 cpassert(.NOT. ASSOCIATED(section))
622
623 CALL section_create(section, __location__, name="MOVE_UPDATES", &
624 description="Frequency for updating move maximum displacements.", &
625 n_keywords=2, n_subsections=0, repeats=.false.)
626
627 NULLIFY (keyword)
628
629 CALL keyword_create(keyword, __location__, name="IUPVOLUME", &
630 description="Every iupvolume steps update maximum volume displacement.", &
631 usage="IUPVOLUME {integer}", &
632 default_i_val=10000)
633 CALL section_add_keyword(section, keyword)
634 CALL keyword_release(keyword)
635
636 CALL keyword_create(keyword, __location__, name="IUPTRANS", &
637 description="Every iuptrans steps update maximum "// &
638 "translation/rotation/configurational changes.", &
639 usage="IUPTRANS {integer}", &
640 default_i_val=10000)
641 CALL section_add_keyword(section, keyword)
642 CALL keyword_release(keyword)
643
644 CALL keyword_create(keyword, __location__, name="IUPCLTRANS", &
645 description="Every iupcltrans steps update maximum cluster translation.", &
646 usage="IUPCLTRANS {integer}", &
647 default_i_val=10000)
648 CALL section_add_keyword(section, keyword)
649 CALL keyword_release(keyword)
650
651 END SUBROUTINE create_update_section
652
653! **************************************************************************************************
654!> \brief ...
655!> \param section will contain the maximum displacements for various moves
656!> \author matt
657! **************************************************************************************************
658 SUBROUTINE create_max_disp_section(section)
659 TYPE(section_type), POINTER :: section
660
661 TYPE(section_type), POINTER :: subsection
662
663 cpassert(.NOT. ASSOCIATED(section))
664
665 CALL section_create(section, __location__, name="max_displacements", &
666 description="The maximum displacements for all attempted moves.", &
667 n_keywords=1, n_subsections=2, repeats=.false.)
668
669 NULLIFY (subsection)
670
671 CALL create_mol_disp_section(subsection)
672 CALL section_add_subsection(section, subsection)
673 CALL section_release(subsection)
674
675 CALL create_box_disp_section(subsection)
676 CALL section_add_subsection(section, subsection)
677 CALL section_release(subsection)
678
679 END SUBROUTINE create_max_disp_section
680
681! **************************************************************************************************
682!> \brief ...
683!> \param section will contain the maximum displacements for all moves which
684!> require a value for each molecule type
685!> \author matt
686! **************************************************************************************************
687 SUBROUTINE create_mol_disp_section(section)
688 TYPE(section_type), POINTER :: section
689
690 TYPE(keyword_type), POINTER :: keyword
691
692 cpassert(.NOT. ASSOCIATED(section))
693
694 CALL section_create(section, __location__, name="mol_displacements", &
695 description="Maximum displacements for every move type that requires "// &
696 "a value for each molecular type in the simulation.", &
697 n_keywords=5, n_subsections=0, repeats=.false.)
698
699 NULLIFY (keyword)
700
701 CALL keyword_create(keyword, __location__, name="RMBOND", &
702 description="Maximum bond length displacement, in angstroms, for each molecule type.", &
703 usage="RMBOND {real} {real} ... ", &
704 n_var=-1, type_of_var=real_t)
705 CALL section_add_keyword(section, keyword)
706 CALL keyword_release(keyword)
707
708 CALL keyword_create(keyword, __location__, name="RMANGLE", &
709 description="Maximum bond angle displacement, in degrees, for each molecule type.", &
710 usage="RMANGLE {real} {real} ...", &
711 n_var=-1, type_of_var=real_t)
712 CALL section_add_keyword(section, keyword)
713 CALL keyword_release(keyword)
714
715 CALL keyword_create(keyword, __location__, name="RMDIHEDRAL", &
716 description="Maximum dihedral angle distplacement, in degrees, for each molecule type.", &
717 usage="RMDIHEDRAL {real} {real} ... ", &
718 n_var=-1, type_of_var=real_t)
719 CALL section_add_keyword(section, keyword)
720 CALL keyword_release(keyword)
721
722 CALL keyword_create(keyword, __location__, name="RMROT", &
723 description="Maximum rotational displacement, in degrees, for each molecule type.", &
724 usage="RMROT {real} {real} ... ", &
725 n_var=-1, type_of_var=real_t)
726 CALL section_add_keyword(section, keyword)
727 CALL keyword_release(keyword)
728
729 CALL keyword_create(keyword, __location__, name="RMTRANS", &
730 description="Maximum translational displacement, in angstroms, for each molecule type.", &
731 usage="RMTRANS {real} {real} ...", &
732 n_var=-1, type_of_var=real_t)
733 CALL section_add_keyword(section, keyword)
734 CALL keyword_release(keyword)
735
736 END SUBROUTINE create_mol_disp_section
737
738! **************************************************************************************************
739!> \brief ...
740!> \param section will contain the maximum displacements for any move that
741!> is done on each simulation box
742!> \author matt
743! **************************************************************************************************
744 SUBROUTINE create_box_disp_section(section)
745 TYPE(section_type), POINTER :: section
746
747 TYPE(keyword_type), POINTER :: keyword
748
749 cpassert(.NOT. ASSOCIATED(section))
750
751 CALL section_create(section, __location__, name="BOX_DISPLACEMENTS", &
752 description="Maximum displacements for any move that is performed on each"// &
753 " simulation box.", &
754 n_keywords=1, n_subsections=0, repeats=.false.)
755
756 NULLIFY (keyword)
757
758 CALL keyword_create(keyword, __location__, name="RMVOLUME", &
759 description="Maximum volume displacement, in angstrom**3.", &
760 usage="RMVOLUME {real}", &
761 type_of_var=real_t)
762 CALL section_add_keyword(section, keyword)
763 CALL keyword_release(keyword)
764
765 CALL keyword_create(keyword, __location__, name="RMCLTRANS", &
766 description="Maximum translational displacement, in angstroms, for each cluster.", &
767 usage="RMCLTRANS {real}", &
768 default_r_val=1.0e0_dp)
769 CALL section_add_keyword(section, keyword)
770 CALL keyword_release(keyword)
771
772 END SUBROUTINE create_box_disp_section
773
774! **************************************************************************************************
775!> \brief creates the geometry optimization section
776!> \param section the section to be created
777!> \param location ...
778!> \param label ...
779!> \param description ...
780!> \param just_optimizers ...
781!> \param use_model_hessian ...
782!> \par History
783!> 01.2020 keywords related to Space Group Symmetry added [pcazade]
784!> \author teo
785! **************************************************************************************************
786 RECURSIVE SUBROUTINE create_geoopt_section(section, location, label, description, just_optimizers, use_model_hessian)
787 TYPE(section_type), POINTER :: section
788 CHARACTER(LEN=*), INTENT(IN) :: location, label, description
789 LOGICAL, INTENT(IN) :: just_optimizers, use_model_hessian
790
791 TYPE(keyword_type), POINTER :: keyword
792 TYPE(section_type), POINTER :: print_key, subsection
793
794 cpassert(.NOT. ASSOCIATED(section))
795 CALL section_create(section, location=location, name=label, description=description, &
796 n_keywords=1, n_subsections=1, repeats=.false.)
797
798 NULLIFY (keyword)
799 IF (.NOT. just_optimizers) THEN
800 CALL keyword_create(keyword, __location__, name="TYPE", &
801 description="Specify which kind of geometry optimization to perform", &
802 usage="TYPE (MINIMIZATION|TRANSITION_STATE)", &
803 enum_c_vals=s2a("MINIMIZATION", "TRANSITION_STATE"), &
804 enum_desc=s2a("Performs a geometry minimization.", &
805 "Performs a transition state optimization."), &
806 enum_i_vals=[default_minimization_method_id, default_ts_method_id], &
807 default_i_val=default_minimization_method_id)
808 CALL section_add_keyword(section, keyword)
809 CALL keyword_release(keyword)
810 END IF
811
812 CALL keyword_create( &
813 keyword, __location__, name="OPTIMIZER", &
814 variants=["MINIMIZER"], &
815 citations=[byrd1995], &
816 description="Specify which method to use to perform a geometry optimization.", &
817 usage="OPTIMIZER {BFGS|LBFGS|CG}", &
818 enum_c_vals=s2a("BFGS", "LBFGS", "CG"), &
819 enum_desc=s2a("Most efficient minimizer, but only for 'small' systems, "// &
820 "as it relies on diagonalization of a full Hessian matrix", &
821 "Limited-memory variant of BFGS suitable for large systems. "// &
822 "Not as well fine-tuned but can be more robust.", &
823 "conjugate gradients, robust minimizer (depending on the line search) also OK for large systems"), &
824 enum_i_vals=[default_bfgs_method_id, default_lbfgs_method_id, default_cg_method_id], &
825 default_i_val=default_bfgs_method_id)
826 CALL section_add_keyword(section, keyword)
827 CALL keyword_release(keyword)
828
829 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
830 description="Specifies the maximum number of geometry optimization steps. "// &
831 "One step might imply several force evaluations for the CG and LBFGS optimizers.", &
832 usage="MAX_ITER {integer}", &
833 default_i_val=200)
834 CALL section_add_keyword(section, keyword)
835 CALL keyword_release(keyword)
836
837 CALL keyword_create(keyword, __location__, name="MAX_DR", &
838 description="Convergence criterion for the maximum geometry change "// &
839 "between the current and the last optimizer iteration.", &
840 usage="MAX_DR {real}", &
841 default_r_val=0.0030_dp, unit_str="bohr")
842 CALL section_add_keyword(section, keyword)
843 CALL keyword_release(keyword)
844
845 CALL keyword_create(keyword, __location__, name="MAX_FORCE", &
846 description="Convergence criterion for the maximum force component of the current configuration.", &
847 usage="MAX_FORCE {real}", &
848 default_r_val=0.00045_dp, unit_str="hartree/bohr")
849 CALL section_add_keyword(section, keyword)
850 CALL keyword_release(keyword)
851
852 CALL keyword_create(keyword, __location__, name="RMS_DR", &
853 description="Convergence criterion for the root mean square (RMS) geometry"// &
854 " change between the current and the last optimizer iteration.", &
855 usage="RMS_DR {real}", unit_str="bohr", &
856 default_r_val=0.0015_dp)
857 CALL section_add_keyword(section, keyword)
858 CALL keyword_release(keyword)
859
860 CALL keyword_create(keyword, __location__, name="RMS_FORCE", &
861 description="Convergence criterion for the root mean square (RMS) force of the current configuration.", &
862 usage="RMS_FORCE {real}", unit_str="hartree/bohr", &
863 default_r_val=0.00030_dp)
864 CALL section_add_keyword(section, keyword)
865 CALL keyword_release(keyword)
866
867 CALL keyword_create(keyword, __location__, name="step_start_val", &
868 description="The starting step value for the "//trim(label)//" module.", &
869 usage="step_start_val <integer>", default_i_val=0)
870 CALL section_add_keyword(section, keyword)
871 CALL keyword_release(keyword)
872
873 ! collects keywords related to Space Group Symmetry
874 CALL keyword_create( &
875 keyword, __location__, name="KEEP_SPACE_GROUP", &
876 description="Detect space group of the system and preserve it during optimization. "// &
877 "The space group symmetry is applied to coordinates, forces, the stress tensor, and "// &
878 "the CELL_OPT cell metric. "// &
879 "It works for supercell. It does not affect/reduce computational cost. "// &
880 "Use EPS_SYMMETRY to adjust the detection threshold.", &
881 usage="KEEP_SPACE_GROUP .TRUE.", &
882 default_l_val=.false., lone_keyword_l_val=.true., repeats=.false.)
883 CALL section_add_keyword(section, keyword)
884 CALL keyword_release(keyword)
885
886 ! collects keywords related to Space Group Symmetry analysis
887 CALL keyword_create( &
888 keyword, __location__, name="SHOW_SPACE_GROUP", &
889 description="Detect and show space group of the system after optimization. "// &
890 "It works for supercell. It does not affect/reduce computational cost. "// &
891 "Use EPS_SYMMETRY to adjust the detection threshold.", &
892 usage="SHOW_SPACE_GROUP .TRUE.", &
893 default_l_val=.false., lone_keyword_l_val=.true., repeats=.false.)
894 CALL section_add_keyword(section, keyword)
895 CALL keyword_release(keyword)
896
897 ! collects keywords related to precision for finding the space group
898 CALL keyword_create( &
899 keyword, __location__, name="EPS_SYMMETRY", &
900 description="Accuracy for space group determination. EPS_SYMMETRY is dimensionless. "// &
901 "Roughly speaking, two scaled (fractional) atomic positions v1, v2 are considered identical if |v1 - v2| < EPS_SYMMETRY. ", &
902 usage="EPS_SYMMETRY {REAL}", &
903 default_r_val=1.e-4_dp, repeats=.false.)
904 CALL section_add_keyword(section, keyword)
905 CALL keyword_release(keyword)
906
907 ! collects keywords related to reduction of symmetry due to an external field
908 CALL keyword_create( &
909 keyword, __location__, name="SYMM_REDUCTION", &
910 description="Direction of the external static electric field. "// &
911 "Some symmetry operations are not compatible with the direction of an electric field. "// &
912 "These operations are used when enforcing the space group.", &
913 usage="SYMM_REDUCTION 0.0 0.0 0.0", &
914 repeats=.false., n_var=3, &
915 type_of_var=real_t, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
916 CALL section_add_keyword(section, keyword)
917 CALL keyword_release(keyword)
918
919 ! collects keywords related to ranges of atoms to symmetrize
920 CALL keyword_create( &
921 keyword, __location__, name="SYMM_EXCLUDE_RANGE", &
922 description="Range of atoms to exclude from space group symmetry. "// &
923 "These atoms are excluded from both identification and enforcement. "// &
924 "This keyword can be repeated.", &
925 repeats=.true., usage="SYMM_EXCLUDE_RANGE {Int} {Int}", type_of_var=integer_t, n_var=2)
926 CALL section_add_keyword(section, keyword)
927 CALL keyword_release(keyword)
928
929 CALL keyword_create( &
930 keyword, __location__, name="SPGR_PRINT_ATOMS", &
931 description="Print equivalent atoms list for each space group symmetry operation.", &
932 default_l_val=.false., lone_keyword_l_val=.true.)
933 CALL section_add_keyword(section, keyword)
934 CALL keyword_release(keyword)
935
936 CALL create_lbfgs_section(subsection)
937 CALL section_add_subsection(section, subsection)
938 CALL section_release(subsection)
939
940 CALL create_cg_section(subsection)
941 CALL section_add_subsection(section, subsection)
942 CALL section_release(subsection)
943
944 CALL create_bfgs_section(subsection, use_model_hessian)
945 CALL section_add_subsection(section, subsection)
946 CALL section_release(subsection)
947
948 IF (.NOT. just_optimizers) THEN
949 ! Transition states section
950 CALL create_ts_section(subsection)
951 CALL section_add_subsection(section, subsection)
952 CALL section_release(subsection)
953
954 ! Create the PRINT subsection
955 NULLIFY (subsection)
956 CALL section_create(subsection, __location__, name="PRINT", &
957 description="Controls the printing properties during a geometry optimization run", &
958 n_keywords=0, n_subsections=1, repeats=.true.)
959 NULLIFY (print_key)
960 CALL cp_print_key_section_create( &
961 print_key, __location__, "program_run_info", &
962 description="Controls the printing of basic information during the Geometry Optimization", &
963 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
964 CALL section_add_subsection(subsection, print_key)
965 CALL section_release(print_key)
966 CALL section_add_subsection(section, subsection)
967 CALL section_release(subsection)
968 END IF
969
970 END SUBROUTINE create_geoopt_section
971
972! **************************************************************************************************
973!> \brief creates the section for the shell-core optimization
974!> \param section the section to be created
975!> \author Caino
976! **************************************************************************************************
977 SUBROUTINE create_shellcore_opt_section(section)
978 TYPE(section_type), POINTER :: section
979
980 TYPE(section_type), POINTER :: print_key, subsection
981
982 CALL create_geoopt_section( &
983 section, __location__, label="SHELL_OPT", &
984 description="This section sets the environment for the optimization of the shell-core distances"// &
985 " that might turn to be necessary along a MD run using a shell-model potential."// &
986 " The optimization procedure is activated when at least one of the shell-core"// &
987 " pairs becomes too elongated, i.e. when the assumption of point dipole is not longer valid.", &
988 just_optimizers=.true., &
989 use_model_hessian=.false.)
990
991 NULLIFY (print_key, subsection)
992
993 ! Create the PRINT subsection
994 NULLIFY (subsection)
995 CALL section_create(subsection, __location__, name="PRINT", &
996 description="Controls the printing properties during a shell-core optimization procedure", &
997 n_keywords=0, n_subsections=1, repeats=.true.)
998 NULLIFY (print_key)
999 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
1000 description="Controls the printing of basic information during the Optimization", &
1001 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1002 CALL section_add_subsection(subsection, print_key)
1003 CALL section_release(print_key)
1004 CALL section_add_subsection(section, subsection)
1005 CALL section_release(subsection)
1006
1007 END SUBROUTINE create_shellcore_opt_section
1008
1009! **************************************************************************************************
1010!> \brief creates the section for the cell optimization
1011!> \param section the section to be created
1012!> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
1013! **************************************************************************************************
1014 SUBROUTINE create_cell_opt_section(section)
1015 TYPE(section_type), POINTER :: section
1016
1017 TYPE(keyword_type), POINTER :: keyword
1018 TYPE(section_type), POINTER :: print_key, subsection
1019
1020 CALL create_geoopt_section(section, __location__, label="CELL_OPT", &
1021 description="This section sets the environment for the optimization "// &
1022 "of the simulation cell. As is noted in FORCE_EVAL/SUBSYS/CELL, the "// &
1023 "program convention is that the first cell vector A lies along the "// &
1024 "X-axis and the second cell vector B is in the XY plane, such that "// &
1025 "the cell vector matrix is a lower triangle. There is no complete, "// &
1026 "official algorithm support and/or tests for updating the three "// &
1027 "upper triangular components during a cell optimization; please "// &
1028 "prepare input accordingly with these three components precisely 0 "// &
1029 "even for cases like the primitive rhombohedral cell of the FCC lattice.", &
1030 just_optimizers=.true., use_model_hessian=.false.)
1031
1032 NULLIFY (keyword, print_key, subsection)
1033 CALL keyword_create( &
1034 keyword, __location__, name="TYPE", removed=.true., description="", &
1035 deprecation_notice="The keyword MOTION/CELL_OPT/TYPE has been removed because "// &
1036 "cell optimizations now always use DIRECT_CELL_OPT.", &
1037 enum_c_vals=s2a("DIRECT_CELL_OPT", "GEO_OPT", "MD"), &
1038 enum_i_vals=[1, 2, 3], default_i_val=1)
1039 CALL section_add_keyword(section, keyword)
1040 CALL keyword_release(keyword)
1041
1042 CALL keyword_create( &
1043 keyword, __location__, name="EXTERNAL_PRESSURE", &
1044 description="Specifies the external pressure (1 value or the full 9 components of the pressure tensor) "// &
1045 "applied during the cell optimization.", &
1046 usage="EXTERNAL_PRESSURE {REAL} .. {REAL}", unit_str="bar", &
1047 default_r_vals=[cp_unit_to_cp2k(100.0_dp, "bar"), 0.0_dp, 0.0_dp, &
1048 0.0_dp, cp_unit_to_cp2k(100.0_dp, "bar"), 0.0_dp, &
1049 0.0_dp, 0.0_dp, cp_unit_to_cp2k(100.0_dp, "bar")], n_var=-1)
1050 CALL section_add_keyword(section, keyword)
1051 CALL keyword_release(keyword)
1052
1053 CALL keyword_create(keyword, __location__, name="KEEP_VOLUME", &
1054 description="Keep the volume of the cell constant during cell optimization. "// &
1055 "This is implemented by comparing the cell volumes and scaling the new "// &
1056 "cell vectors just before updating the cell information, and can be "// &
1057 "used together with KEEP_ANGLES or KEEP_SYMMETRY.", &
1058 usage="KEEP_VOLUME TRUE", default_l_val=.false., lone_keyword_l_val=.true.)
1059 CALL section_add_keyword(section, keyword)
1060 CALL keyword_release(keyword)
1061
1062 CALL keyword_create(keyword, __location__, name="KEEP_ANGLES", &
1063 description="Keep angles between the cell vectors constant, but "// &
1064 "allow the lengths of the cell vectors to change independently "// &
1065 "during cell optimization. This is implemented by projecting out "// &
1066 "the components of angles in the cell gradient before the cell "// &
1067 "is updated. Albeit general, this is most useful for triclinic "// &
1068 "cells; to enforce higher symmetry, see KEEP_SYMMETRY.", &
1069 usage="KEEP_ANGLES TRUE", default_l_val=.false., lone_keyword_l_val=.true.)
1070 CALL section_add_keyword(section, keyword)
1071 CALL keyword_release(keyword)
1072
1073 CALL keyword_create(keyword, __location__, name="KEEP_SYMMETRY", &
1074 description="Keep the requested initial cell symmetry as specified "// &
1075 "in the FORCE_EVAL/SUBSYS/CELL section during cell optimization. "// &
1076 "This is implemented by removing symmetry-breaking components and "// &
1077 "taking averages of components if necessary in the cell gradient "// &
1078 "before the cell is updated. To enforce the space group (which "// &
1079 "requires spglib package), see KEEP_SPACE_GROUP.", &
1080 usage="KEEP_SYMMETRY TRUE", default_l_val=.false., lone_keyword_l_val=.true.)
1081 CALL section_add_keyword(section, keyword)
1082 CALL keyword_release(keyword)
1083
1084 CALL keyword_create( &
1085 keyword, __location__, name="CONSTRAINT", &
1086 description="Imposes a constraint on the pressure tensor by fixing the specified cell components.", &
1087 usage="CONSTRAINT (none|x|y|z|xy|xz|yz)", &
1088 enum_desc=s2a("Fix nothing", &
1089 "Fix only x component", &
1090 "Fix only y component", &
1091 "Fix only z component", &
1092 "Fix x and y component", &
1093 "Fix x and z component", &
1094 "Fix y and z component"), &
1095 enum_c_vals=s2a("NONE", "X", "Y", "Z", "XY", "XZ", "YZ"), &
1096 enum_i_vals=[fix_none, fix_x, fix_y, fix_z, fix_xy, fix_xz, fix_yz], &
1097 default_i_val=fix_none)
1098 CALL section_add_keyword(section, keyword)
1099 CALL keyword_release(keyword)
1100
1101 CALL keyword_create(keyword, __location__, name="PRESSURE_TOLERANCE", &
1102 description="Specifies the Pressure tolerance (compared to the external pressure) to achieve "// &
1103 "during the cell optimization.", &
1104 usage="PRESSURE_TOLERANCE {REAL}", unit_str="bar", &
1105 default_r_val=cp_unit_to_cp2k(100.0_dp, "bar"))
1106 CALL section_add_keyword(section, keyword)
1107 CALL keyword_release(keyword)
1108
1109 ! Create the PRINT subsection
1110 NULLIFY (subsection)
1111 CALL section_create(subsection, __location__, name="PRINT", &
1112 description="Controls the printing properties during a geometry optimization run", &
1113 n_keywords=0, n_subsections=1, repeats=.true.)
1114 NULLIFY (print_key)
1115 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
1116 description="Controls the printing of basic information during the Geometry Optimization", &
1117 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1118 CALL section_add_subsection(subsection, print_key)
1119 CALL section_release(print_key)
1120 CALL cp_print_key_section_create(print_key, __location__, "cell", &
1121 description="Controls the printing of the cell eveytime a calculation using a new cell is started.", &
1122 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__", &
1123 unit_str="angstrom")
1124 CALL section_add_subsection(subsection, print_key)
1125 CALL section_release(print_key)
1126 CALL section_add_subsection(section, subsection)
1127 CALL section_release(subsection)
1128
1129 END SUBROUTINE create_cell_opt_section
1130
1131! **************************************************************************************************
1132!> \brief creates the section for tuning transition states search
1133!> \param section the section to be created
1134!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1135! **************************************************************************************************
1136 SUBROUTINE create_ts_section(section)
1137 TYPE(section_type), POINTER :: section
1138
1139 TYPE(keyword_type), POINTER :: keyword
1140 TYPE(section_type), POINTER :: print_key, subsection, subsection2, &
1141 subsection3
1142
1143! Create the Transition State subsection
1144
1145 NULLIFY (section, keyword, subsection, subsection2)
1146 CALL section_create(section, __location__, name="TRANSITION_STATE", &
1147 description="Specifies parameters to perform a transition state search", &
1148 n_keywords=0, n_subsections=1, repeats=.false.)
1149
1150 CALL keyword_create(keyword, __location__, name="METHOD", &
1151 description="Specify which kind of method to use for locating transition states", &
1152 citations=[henkelman1999], &
1153 usage="METHOD (DIMER)", &
1154 enum_c_vals=s2a("DIMER"), &
1155 enum_desc=s2a("Uses the dimer method to optimize transition states."), &
1156 enum_i_vals=[default_dimer_method_id], &
1157 default_i_val=default_dimer_method_id)
1158 CALL section_add_keyword(section, keyword)
1159 CALL keyword_release(keyword)
1160
1161 CALL section_create(subsection, __location__, name="DIMER", &
1162 description="Specifies parameters for Dimer Method", &
1163 n_keywords=0, n_subsections=1, repeats=.false.)
1164
1165 CALL keyword_create(keyword, __location__, name="DR", &
1166 description="This keyword sets the value for the DR parameter.", &
1167 usage="DR {real}", unit_str='angstrom', &
1168 default_r_val=cp_unit_to_cp2k(0.01_dp, "angstrom"))
1169 CALL section_add_keyword(subsection, keyword)
1170 CALL keyword_release(keyword)
1171
1172 CALL keyword_create(keyword, __location__, name="INITIALIZATION_METHOD", &
1173 description="Specify the initialization method of the dimer vector, "// &
1174 "which is crucial for converging to the desired transition state. "// &
1175 "If the DIMER_VECTOR section is defined explicitly, it will always "// &
1176 "be parsed directly (e.g. in restart files); INITIALIZATION_METHOD "// &
1177 "is only effective if the DIMER_VECTOR section is not explicit.", &
1178 usage="INITIALIZATION_METHOD (RANDOM|MOLDEN)", &
1179 enum_desc=s2a("Generate the initial dimer vector randomly. This is "// &
1180 "the default for backwards compatibility; in practice "// &
1181 "it may distort the structure and slow down convergence.", &
1182 "Generate the initial dimer vector from one or more "// &
1183 "vibrational normal modes as read from a MOLDEN file "// &
1184 "produced by `VIBRATIONAL_ANALYSIS%PRINT%MOLDEN_VIB` "// &
1185 "in a vibrational analysis task. Requires setting up "// &
1186 "keywords `VIB_MOLDEN_NAME`, `VIB_INDEX` and `VIB_WEIGHT`."), &
1187 enum_c_vals=s2a("RANDOM", "MOLDEN"), &
1188 enum_i_vals=[dimer_init_random, dimer_init_molden], &
1189 default_i_val=dimer_init_random)
1190 CALL section_add_keyword(subsection, keyword)
1191 CALL keyword_release(keyword)
1192
1193 CALL keyword_create(keyword, __location__, name="VIB_MOLDEN_NAME", &
1194 description="The external molden file containing vibrational "// &
1195 "normal modes for `INITIALIZATION_METHOD MOLDEN`.", &
1196 usage="VIB_MOLDEN_NAME <CHARACTER>", type_of_var=lchar_t)
1197 CALL section_add_keyword(subsection, keyword)
1198 CALL keyword_release(keyword)
1199
1200 CALL keyword_create(keyword, __location__, name="VIB_INDEX", &
1201 description="The index of one or more vibrational normal modes "// &
1202 "from the file whose linear combination will form the initial "// &
1203 "dimer vector.", &
1204 usage="VIB_INDEX {integer} {integer} .. {integer}", repeats=.true., &
1205 n_var=-1, default_i_vals=[1], type_of_var=integer_t)
1206 CALL section_add_keyword(subsection, keyword)
1207 CALL keyword_release(keyword)
1208
1209 CALL keyword_create(keyword, __location__, name="VIB_WEIGHT", &
1210 description="The weight of one or more vibrational normal modes "// &
1211 "from the file whose linear combination will form the initial "// &
1212 "dimer vector.", &
1213 usage="VIB_WEIGHT {real} {real} .. {real}", repeats=.true., &
1214 n_var=-1, default_r_vals=[1.0_dp], type_of_var=real_t)
1215 CALL section_add_keyword(subsection, keyword)
1216 CALL keyword_release(keyword)
1217
1218 CALL keyword_create(keyword, __location__, name="INTERPOLATE_GRADIENT", &
1219 description="This keyword controls the interpolation of the gradient whenever possible"// &
1220 " during the optimization of the Dimer. The use of this keywords saves 1 evaluation"// &
1221 " of energy/forces.", usage="INTERPOLATE_GRADIENT {logical}", default_l_val=.true., &
1222 lone_keyword_l_val=.true.)
1223 CALL section_add_keyword(subsection, keyword)
1224 CALL keyword_release(keyword)
1225
1226 CALL keyword_create(keyword, __location__, name="ANGLE_TOLERANCE", &
1227 description="This keyword sets the value of the tolerance angle for the line search"// &
1228 " performed to optimize the orientation of the dimer.", &
1229 usage="ANGLE_TOLERANCE {real}", unit_str='rad', &
1230 default_r_val=cp_unit_to_cp2k(5.0_dp, "deg"))
1231 CALL section_add_keyword(subsection, keyword)
1232 CALL keyword_release(keyword)
1233
1234 CALL keyword_create(keyword, __location__, name="K-DIMER", &
1235 description="This keyword activates the constrained k-dimer translation"// &
1236 " J. Chem. Phys. 141, 164111 (2014).", &
1237 citations=[henkelman2014], &
1238 usage="K-DIMER {logica}", &
1239 default_l_val=.false., &
1240 lone_keyword_l_val=.false.)
1241 CALL section_add_keyword(subsection, keyword)
1242 CALL keyword_release(keyword)
1243
1244 CALL keyword_create(keyword, __location__, name="BETA", &
1245 description="Exponential factor for the switching function used in K-DIMER", &
1246 usage="BETA {real}", &
1247 default_r_val=5.0_dp, &
1248 lone_keyword_r_val=5.0_dp)
1249 CALL section_add_keyword(subsection, keyword)
1250 CALL keyword_release(keyword)
1251
1252 CALL create_geoopt_section( &
1253 subsection2, __location__, label="ROT_OPT", &
1254 description="This section sets the environment for the optimization of the rotation of the Dimer.", &
1255 just_optimizers=.true., &
1256 use_model_hessian=.false.)
1257 NULLIFY (subsection3)
1258 CALL section_create(subsection3, __location__, name="PRINT", &
1259 description="Controls the printing properties during the dimer rotation optimization run", &
1260 n_keywords=0, n_subsections=1, repeats=.true.)
1261 NULLIFY (print_key)
1262
1263 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1264 description="Controls the printing of basic information during the Geometry Optimization", &
1265 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1266 CALL section_add_subsection(subsection3, print_key)
1267 CALL section_release(print_key)
1268
1269 CALL cp_print_key_section_create(print_key, __location__, "ROTATIONAL_INFO", &
1270 description="Controls the printing basic info during the cleaning of the "// &
1271 "rotational degrees of freedom.", print_level=low_print_level, &
1272 add_last=add_last_numeric, filename="__STD_OUT__")
1273 CALL keyword_create(keyword, __location__, name="COORDINATES", &
1274 description="Prints atomic coordinates after rotation", &
1275 default_l_val=.false., lone_keyword_l_val=.true.)
1276 CALL section_add_keyword(print_key, keyword)
1277 CALL keyword_release(keyword)
1278 CALL section_add_subsection(subsection3, print_key)
1279 CALL section_release(print_key)
1280
1281 CALL section_add_subsection(subsection2, subsection3)
1282 CALL section_release(subsection3)
1283 CALL section_add_subsection(subsection, subsection2)
1284 CALL section_release(subsection2)
1285
1286 CALL section_create(subsection2, __location__, name="DIMER_VECTOR", &
1287 description="Specifies the initial dimer vector. This "// &
1288 "section overrides INITIALIZATION_METHOD, and will be "// &
1289 "updated on each step for producing the restart files.", &
1290 n_keywords=0, n_subsections=1, repeats=.false.)
1291 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1292 description="Specify on each line the components of the dimer vector.", repeats=.true., &
1293 usage="{Real} {Real} {Real}", type_of_var=real_t, n_var=-1)
1294 CALL section_add_keyword(subsection2, keyword)
1295 CALL keyword_release(keyword)
1296 CALL section_add_subsection(subsection, subsection2)
1297 CALL section_release(subsection2)
1298
1299 CALL section_add_subsection(section, subsection)
1300 CALL section_release(subsection)
1301
1302 END SUBROUTINE create_ts_section
1303
1304! **************************************************************************************************
1305!> \brief creates the BFGS section
1306!> \param section the section to be created
1307!> \param use_model_hessian ...
1308!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1309! **************************************************************************************************
1310 SUBROUTINE create_bfgs_section(section, use_model_hessian)
1311 TYPE(section_type), POINTER :: section
1312 LOGICAL, INTENT(IN) :: use_model_hessian
1313
1314 TYPE(keyword_type), POINTER :: keyword
1315 TYPE(section_type), POINTER :: print_key
1316
1317! create the BFGS subsection
1318
1319 NULLIFY (section, keyword, print_key)
1320 CALL section_create(section, __location__, name="BFGS", &
1321 description="Provides parameters to tune the BFGS optimization", &
1322 n_keywords=0, n_subsections=1, repeats=.false.)
1323
1324 CALL keyword_create(keyword, __location__, name="METHOD", &
1325 description="Matrix updated by full-memory BFGS. DIRECT updates the Hessian; "// &
1326 "INVERSE updates its inverse without a full diagonalization at each step.", &
1327 usage="METHOD INVERSE", &
1328 enum_c_vals=s2a("DIRECT", "INVERSE"), &
1329 enum_i_vals=[bfgs_direct, bfgs_inverse], default_i_val=bfgs_direct)
1330 CALL section_add_keyword(section, keyword)
1331 CALL keyword_release(keyword)
1332
1333 CALL keyword_create(keyword, __location__, name="TRUST_RADIUS", &
1334 description="Trust radius used in BFGS. Previously set to 0.1. "// &
1335 "Large values can lead to instabilities", &
1336 usage="TRUST_RADIUS {real}", unit_str='angstrom', &
1337 default_r_val=cp_unit_to_cp2k(0.25_dp, "angstrom"))
1338 CALL section_add_keyword(section, keyword)
1339 CALL keyword_release(keyword)
1340
1341 CALL keyword_create(keyword, __location__, name="USE_MODEL_HESSIAN", &
1342 description="Uses a model Hessian as initial guess instead of a unit matrix."// &
1343 " Should lead in general to improved convergence might be switched off for exotic cases", &
1344 usage="USE_MODEL_HESSIAN", &
1345 citations=[lindh1995], &
1346 default_l_val=use_model_hessian, lone_keyword_l_val=.true.)
1347 CALL section_add_keyword(section, keyword)
1348 CALL keyword_release(keyword)
1349
1350 CALL keyword_create(keyword, __location__, name="USE_RAT_FUN_OPT", &
1351 description="Includes a rational function optimization to determine the step. "// &
1352 "Previously default but did not improve convergence in many cases. "// &
1353 "Not supported by inverse-Hessian update method.", &
1354 usage="USE_RAT_FUN_OPT", &
1355 default_l_val=.false., lone_keyword_l_val=.true.)
1356 CALL section_add_keyword(section, keyword)
1357 CALL keyword_release(keyword)
1358
1359 CALL keyword_create(keyword, __location__, name="RESTART_HESSIAN", &
1360 description="Reads the initial BFGS matrix from file. Hessian and inverse-Hessian "// &
1361 "restarts are converted to the selected METHOD when necessary.", &
1362 usage="RESTART_HESSIAN", &
1363 default_l_val=.false., lone_keyword_l_val=.true.)
1364 CALL section_add_keyword(section, keyword)
1365 CALL keyword_release(keyword)
1366
1367 CALL keyword_create(keyword, __location__, name="RESTART_FILE_NAME", &
1368 description="Specifies the name of the file used to read the initial Hessian.", &
1369 usage="RESTART_FILE_NAME {filename}", &
1370 default_lc_val="")
1371 CALL section_add_keyword(section, keyword)
1372 CALL keyword_release(keyword)
1373
1374 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1375 description="Controls the printing of Hessian Restart file", &
1376 print_level=low_print_level, add_last=add_last_numeric, filename="BFGS", &
1377 common_iter_levels=2)
1378 CALL section_add_subsection(section, print_key)
1379 CALL section_release(print_key)
1380
1381 END SUBROUTINE create_bfgs_section
1382
1383! **************************************************************************************************
1384!> \brief creates the CG section
1385!> \param section the section to be created
1386!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1387! **************************************************************************************************
1388 SUBROUTINE create_cg_section(section)
1389 TYPE(section_type), POINTER :: section
1390
1391 TYPE(keyword_type), POINTER :: keyword
1392 TYPE(section_type), POINTER :: subsection, subsubsection
1393
1394! create the CG subsection
1395
1396 NULLIFY (section, subsection, subsubsection, keyword)
1397 CALL section_create(section, __location__, name="CG", &
1398 description="Provides parameters to tune the conjugate gradient optimization", &
1399 n_keywords=0, n_subsections=1, repeats=.false.)
1400
1401 CALL keyword_create(keyword, __location__, name="MAX_STEEP_STEPS", &
1402 description="Maximum number of steepest descent steps before starting the"// &
1403 " conjugate gradients optimization.", &
1404 usage="MAX_STEEP_STEPS {integer}", &
1405 default_i_val=0)
1406 CALL section_add_keyword(section, keyword)
1407 CALL keyword_release(keyword)
1408
1409 CALL keyword_create(keyword, __location__, name="RESTART_LIMIT", &
1410 description="Cosine of the angle between two consecutive searching directions."// &
1411 " If the angle during a CG optimization is less than the one corresponding to"// &
1412 " to the RESTART_LIMIT the CG is reset and one step of steepest descent is"// &
1413 " performed.", &
1414 usage="RESTART_LIMIT {real}", &
1415 default_r_val=0.9_dp)
1416 CALL section_add_keyword(section, keyword)
1417 CALL keyword_release(keyword)
1418
1419 CALL keyword_create(keyword, __location__, name="FLETCHER_REEVES", &
1420 description="Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients", &
1421 usage="FLETCHER_REEVES", &
1422 default_l_val=.false., lone_keyword_l_val=.true.)
1423 CALL section_add_keyword(section, keyword)
1424 CALL keyword_release(keyword)
1425
1426 ! Line Search section
1427 CALL section_create(subsection, __location__, name="LINE_SEARCH", &
1428 description="Provides parameters to tune the line search during the conjugate gradient optimization", &
1429 n_keywords=0, n_subsections=1, repeats=.false.)
1430
1431 CALL keyword_create(keyword, __location__, name="TYPE", &
1432 description="1D line search algorithm to be used with the CG optimizer,"// &
1433 " in increasing order of robustness and cost. ", &
1434 usage="TYPE GOLD", &
1435 default_i_val=ls_gold, &
1436 enum_c_vals=s2a("2PNT", "GOLD", "FIT"), &
1437 enum_desc=s2a("extrapolate based on 2 points", &
1438 "perform 1D golden section search of the minimum (very expensive)", &
1439 "perform 1D fit of a parabola on several evaluation of energy "// &
1440 "(very expensive and more robust vs numerical noise)"), &
1441 enum_i_vals=[ls_2pnt, ls_gold, ls_fit])
1442 CALL section_add_keyword(subsection, keyword)
1443 CALL keyword_release(keyword)
1444
1445 ! 2PNT
1446 NULLIFY (subsubsection)
1447 CALL section_create(subsubsection, __location__, name="2PNT", &
1448 description="Provides parameters to tune the line search for the two point based line search.", &
1449 n_keywords=0, n_subsections=1, repeats=.false.)
1450
1451 CALL keyword_create(keyword, __location__, name="MAX_ALLOWED_STEP", &
1452 description="Max allowed value for the line search step.", &
1453 usage="MAX_ALLOWED_STEP {real}", unit_str="internal_cp2k", &
1454 default_r_val=0.25_dp)
1455 CALL section_add_keyword(subsubsection, keyword)
1456 CALL keyword_release(keyword)
1457
1458 CALL keyword_create( &
1459 keyword, __location__, name="LINMIN_GRAD_ONLY", &
1460 description="Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).", &
1461 usage="LINMIN_GRAD_ONLY T", &
1462 default_l_val=.false., lone_keyword_l_val=.true.)
1463 CALL section_add_keyword(subsubsection, keyword)
1464 CALL keyword_release(keyword)
1465
1466 CALL section_add_subsection(subsection, subsubsection)
1467 CALL section_release(subsubsection)
1468
1469 ! GOLD
1470 NULLIFY (subsubsection)
1471 CALL section_create(subsubsection, __location__, name="GOLD", &
1472 description="Provides parameters to tune the line search for the gold search.", &
1473 n_keywords=0, n_subsections=1, repeats=.false.)
1474
1475 CALL keyword_create(keyword, __location__, name="INITIAL_STEP", &
1476 description="Initial step size used, e.g. for bracketing or minimizers. "// &
1477 "Might need to be reduced for systems with close contacts", &
1478 usage="INITIAL_STEP {real}", unit_str="internal_cp2k", &
1479 default_r_val=0.2_dp)
1480 CALL section_add_keyword(subsubsection, keyword)
1481 CALL keyword_release(keyword)
1482
1483 CALL keyword_create(keyword, __location__, name="BRACK_LIMIT", &
1484 description="Limit in 1D bracketing during line search in Conjugate Gradients Optimization.", &
1485 usage="BRACK_LIMIT {real}", unit_str="internal_cp2k", &
1486 default_r_val=100.0_dp)
1487 CALL section_add_keyword(subsubsection, keyword)
1488 CALL keyword_release(keyword)
1489
1490 CALL keyword_create(keyword, __location__, name="BRENT_TOL", &
1491 description="Tolerance requested during Brent line search in Conjugate Gradients Optimization.", &
1492 usage="BRENT_TOL {real}", unit_str="internal_cp2k", &
1493 default_r_val=0.01_dp)
1494 CALL section_add_keyword(subsubsection, keyword)
1495 CALL keyword_release(keyword)
1496
1497 CALL keyword_create(keyword, __location__, name="BRENT_MAX_ITER", &
1498 description="Maximum number of iterations in brent algorithm "// &
1499 "(used for the line search in Conjugated Gradients Optimization)", &
1500 usage="BRENT_MAX_ITER {integer}", &
1501 default_i_val=100)
1502 CALL section_add_keyword(subsubsection, keyword)
1503 CALL keyword_release(keyword)
1504 CALL section_add_subsection(subsection, subsubsection)
1505 CALL section_release(subsubsection)
1506
1507 CALL section_add_subsection(section, subsection)
1508 CALL section_release(subsection)
1509 END SUBROUTINE create_cg_section
1510
1511! **************************************************************************************************
1512!> \brief creates the LBFGS section
1513!> \param section the section to be created
1514!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1515! **************************************************************************************************
1516 SUBROUTINE create_lbfgs_section(section)
1517 TYPE(section_type), POINTER :: section
1518
1519 TYPE(keyword_type), POINTER :: keyword
1520
1521! create the LBFGS section
1522
1523 NULLIFY (section, keyword)
1524 CALL section_create(section, __location__, name="LBFGS", &
1525 description="Provides parameters to tune the limited memory BFGS (LBFGS) optimization", &
1526 n_keywords=0, n_subsections=1, repeats=.false., &
1527 citations=[byrd1995])
1528
1529 CALL keyword_create(keyword, __location__, name="MAX_H_RANK", &
1530 description="Maximum rank (and consequently size) of the "// &
1531 "approximate Hessian matrix used by the LBFGS optimizer. "// &
1532 "Larger values (e.g. 30) will accelerate the convergence behaviour "// &
1533 "at the cost of a larger memory consumption.", &
1534 usage="MAX_H_RANK {integer}", &
1535 default_i_val=5)
1536 CALL section_add_keyword(section, keyword)
1537 CALL keyword_release(keyword)
1538
1539 CALL keyword_create(keyword, __location__, name="MAX_F_PER_ITER", &
1540 description="Maximum number of force evaluations per iteration"// &
1541 " (used for the line search)", &
1542 usage="MAX_F_PER_ITER {integer}", &
1543 default_i_val=20)
1544 CALL section_add_keyword(section, keyword)
1545 CALL keyword_release(keyword)
1546
1547 CALL keyword_create(keyword, __location__, name="PRINT_LEVEL", &
1548 description="How much output is written out by the LBFGS algorithm. "// &
1549 "Currently this is independent of the &GLOBAL/PRINT_LEVEL setting.", &
1550 usage="PRINT_LEVEL MEDIUM", &
1551 enum_c_vals=s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
1552 enum_desc=s2a("Almost no output", &
1553 "Little output about f and |proj g| every iteration", &
1554 "Quite some output about details every iteration", &
1555 "Lots of output about changes of active set and final x", &
1556 "Everything is written out, useful for debugging purposes only"), &
1557 enum_i_vals=[silent_lbfgs, low_lbfgs, medium_lbfgs, &
1558 high_lbfgs, debug_lbfgs], &
1559 default_i_val=low_print_level)
1560 CALL section_add_keyword(section, keyword)
1561 CALL keyword_release(keyword)
1562
1563 CALL keyword_create(keyword, __location__, name="WANTED_PROJ_GRADIENT", &
1564 description="Convergence criterion (overrides the general ones):"// &
1565 " Requested norm threshold of the gradient multiplied"// &
1566 " by the approximate Hessian.", &
1567 usage="WANTED_PROJ_GRADIENT {real}", unit_str="internal_cp2k", &
1568 default_r_val=1.0e-16_dp)
1569 CALL section_add_keyword(section, keyword)
1570 CALL keyword_release(keyword)
1571
1572 CALL keyword_create(keyword, __location__, name="WANTED_REL_F_ERROR", &
1573 description="Convergence criterion (overrides the general ones):"// &
1574 " Requested relative error on the objective function"// &
1575 " of the optimizer (the energy)", &
1576 usage="WANTED_REL_F_ERROR {real}", unit_str="internal_cp2k", &
1577 default_r_val=1.0e-16_dp)
1578 CALL section_add_keyword(section, keyword)
1579 CALL keyword_release(keyword)
1580
1581 CALL keyword_create( &
1582 keyword, __location__, name="TRUST_RADIUS", &
1583 description="Trust radius used in LBFGS. Not completely in depth tested. Negativ values means no trust radius is used.", &
1584 usage="TRUST_RADIUS {real}", unit_str='angstrom', &
1585 default_r_val=-1.0_dp)
1586 CALL section_add_keyword(section, keyword)
1587 CALL keyword_release(keyword)
1588
1589 CALL keyword_create(keyword, __location__, name="__CONTROL_VAL", &
1590 description="Hidden parameter that controls the printing behavior "// &
1591 "of the LBFGS optimizer for advanced debug purposes. This option "// &
1592 "overrides PRINT_LEVEL setting if explicit.", &
1593 default_i_val=-1)
1594 CALL section_add_keyword(section, keyword)
1595 CALL keyword_release(keyword)
1596
1597 END SUBROUTINE create_lbfgs_section
1598
1599! **************************************************************************************************
1600!> \brief creates the flexible_partitioning section
1601!> \param section the section to be created
1602!> \author Joost VandeVondele [04.2006]
1603! **************************************************************************************************
1604 SUBROUTINE create_fp_section(section)
1605 TYPE(section_type), POINTER :: section
1606
1607 TYPE(keyword_type), POINTER :: keyword
1608 TYPE(section_type), POINTER :: print_key
1609
1610 cpassert(.NOT. ASSOCIATED(section))
1611 CALL section_create(section, __location__, name="FLEXIBLE_PARTITIONING", &
1612 description="This section sets up flexible_partitioning", &
1613 n_keywords=1, n_subsections=1, repeats=.false.)
1614
1615 NULLIFY (keyword, print_key)
1616
1617 CALL keyword_create(keyword, __location__, name="CENTRAL_ATOM", &
1618 description="Specifies the central atom.", &
1619 usage="CENTRAL_ATOM {integer}", &
1620 n_var=1, type_of_var=integer_t)
1621 CALL section_add_keyword(section, keyword)
1622 CALL keyword_release(keyword)
1623
1624 CALL keyword_create(keyword, __location__, name="INNER_ATOMS", &
1625 description="Specifies the list of atoms that should remain close to the central atom.", &
1626 usage="INNER_ATOMS {integer} {integer} .. {integer}", &
1627 n_var=-1, type_of_var=integer_t)
1628 CALL section_add_keyword(section, keyword)
1629 CALL keyword_release(keyword)
1630
1631 CALL keyword_create(keyword, __location__, name="OUTER_ATOMS", &
1632 description="Specifies the list of atoms that should remain far from the central atom.", &
1633 usage="OUTER_ATOMS {integer} {integer} .. {integer}", &
1634 n_var=-1, type_of_var=integer_t)
1635 CALL section_add_keyword(section, keyword)
1636 CALL keyword_release(keyword)
1637
1638 CALL keyword_create(keyword, __location__, name="INNER_RADIUS", &
1639 description="radius of the inner wall", &
1640 usage="INNER_RADIUS {real} ", type_of_var=real_t, &
1641 n_var=1, unit_str="angstrom")
1642 CALL section_add_keyword(section, keyword)
1643 CALL keyword_release(keyword)
1644
1645 CALL keyword_create(keyword, __location__, name="OUTER_RADIUS", &
1646 description="radius of the outer wall", &
1647 usage="OUTER_RADIUS {real} ", type_of_var=real_t, &
1648 n_var=1, unit_str="angstrom")
1649 CALL section_add_keyword(section, keyword)
1650 CALL keyword_release(keyword)
1651
1652 CALL keyword_create(keyword, __location__, name="STRENGTH", &
1653 description="Sets the force constant of the repulsive harmonic potential", &
1654 usage="STRENGTH 1.0", default_r_val=1.0_dp)
1655 CALL section_add_keyword(section, keyword)
1656 CALL keyword_release(keyword)
1657
1658 CALL keyword_create(keyword, __location__, name="BIAS", &
1659 description="If a bias potential counter-acting the weight term should be applied (recommended).", &
1660 usage="BIAS F", default_l_val=.true., lone_keyword_l_val=.true.)
1661 CALL section_add_keyword(section, keyword)
1662 CALL keyword_release(keyword)
1663
1664 CALL keyword_create(keyword, __location__, name="TEMPERATURE", &
1665 description="Sets the temperature parameter that is used in the baising potential."// &
1666 " It is recommended to use the actual simulation temperature", &
1667 usage="TEMPERATURE 300", default_r_val=300.0_dp, unit_str='K')
1668 CALL section_add_keyword(section, keyword)
1669 CALL keyword_release(keyword)
1670
1671 CALL keyword_create(keyword, __location__, name="SMOOTH_WIDTH", &
1672 description="Sets the width of the smooth counting function.", &
1673 usage="SMOOTH_WIDTH 0.2", default_r_val=0.02_dp, unit_str='angstrom')
1674 CALL section_add_keyword(section, keyword)
1675 CALL keyword_release(keyword)
1676
1677 CALL cp_print_key_section_create(print_key, __location__, "WEIGHTS", &
1678 description="Controls the printing of FP info during flexible partitioning simulations.", &
1679 print_level=low_print_level, common_iter_levels=1, &
1680 filename="FLEXIBLE_PARTIONING")
1681 CALL section_add_subsection(section, print_key)
1682 CALL section_release(print_key)
1683
1684 CALL cp_print_key_section_create(print_key, __location__, "CONTROL", &
1685 description="Controls the printing of FP info at startup", &
1686 print_level=low_print_level, common_iter_levels=1, &
1687 filename="__STD_OUT__")
1688 CALL section_add_subsection(section, print_key)
1689 CALL section_release(print_key)
1690
1691 END SUBROUTINE create_fp_section
1692
1693! **************************************************************************************************
1694!> \brief ...
1695!> \param section will contain the driver section
1696!> \author mceriotti
1697! **************************************************************************************************
1698 SUBROUTINE create_driver_section(section)
1699 TYPE(section_type), POINTER :: section
1700
1701 TYPE(keyword_type), POINTER :: keyword
1702
1703 cpassert(.NOT. ASSOCIATED(section))
1704 CALL section_create(section, __location__, name="DRIVER", &
1705 description="This section defines the parameters needed to run in i-PI driver mode.", &
1706 citations=[ceriotti2014, kapil2016], &
1707 n_keywords=4, n_subsections=0, repeats=.false.)
1708
1709 NULLIFY (keyword)
1710 CALL keyword_create(keyword, __location__, name="unix", &
1711 description="Use a UNIX socket rather than an INET socket.", &
1712 usage="unix LOGICAL", &
1713 default_l_val=.false., lone_keyword_l_val=.true.)
1714 CALL section_add_keyword(section, keyword)
1715 CALL keyword_release(keyword)
1716
1717 CALL keyword_create(keyword, __location__, name="port", &
1718 description="Port number for the i-PI server.", &
1719 usage="port <INTEGER>", &
1720 default_i_val=12345)
1721 CALL section_add_keyword(section, keyword)
1722 CALL keyword_release(keyword)
1723
1724 CALL keyword_create(keyword, __location__, name="host", &
1725 description="Host name for the i-PI server.", &
1726 usage="host <HOSTNAME>", &
1727 default_c_val="localhost")
1728 CALL section_add_keyword(section, keyword)
1729 CALL keyword_release(keyword)
1730
1731 CALL keyword_create(keyword, __location__, name="PREFIX", &
1732 description="Prefix used to build the path of the UNIX socket file, "// &
1733 "as /tmp/<PREFIX>_<HOST>. Only relevant if UNIX is set to true.", &
1734 usage="PREFIX ipi", &
1735 default_c_val="ipi")
1736 CALL section_add_keyword(section, keyword)
1737 CALL keyword_release(keyword)
1738
1739 CALL keyword_create(keyword, __location__, name="SLEEP_TIME", &
1740 description="Sleeping time while waiting for for driver commands [s].", &
1741 usage="SLEEP_TIME 0.1", &
1742 default_r_val=0.01_dp)
1743 CALL section_add_keyword(section, keyword)
1744 CALL keyword_release(keyword)
1745
1746 END SUBROUTINE create_driver_section
1747
1748! **************************************************************************************************
1749!> \brief creates the section for a path integral run
1750!> \param section will contain the pint section
1751!> \author fawzi
1752! **************************************************************************************************
1753 SUBROUTINE create_pint_section(section)
1754 TYPE(section_type), POINTER :: section
1755
1756 TYPE(keyword_type), POINTER :: keyword
1757 TYPE(section_type), POINTER :: print_key, subsection, subsubsection
1758
1759 cpassert(.NOT. ASSOCIATED(section))
1760 CALL section_create(section, __location__, name="PINT", &
1761 description="The section that controls a path integral run", &
1762 n_keywords=13, n_subsections=9, repeats=.false.)
1763 NULLIFY (keyword)
1764
1765 CALL keyword_create(keyword, __location__, name="p", &
1766 description="Specify number beads to use", repeats=.false., &
1767 default_i_val=3)
1768 CALL section_add_keyword(section, keyword)
1769 CALL keyword_release(keyword)
1770 CALL keyword_create(keyword, __location__, name="proc_per_replica", &
1771 description="Specify number of processors to use for each replica", &
1772 repeats=.false., default_i_val=0)
1773 CALL section_add_keyword(section, keyword)
1774 CALL keyword_release(keyword)
1775 CALL keyword_create(keyword, __location__, name="num_steps", &
1776 description="Number of steps (if MAX_STEP is not explicitly given"// &
1777 " the program will perform this number of steps)", repeats=.false., &
1778 default_i_val=3)
1779 CALL section_add_keyword(section, keyword)
1780 CALL keyword_release(keyword)
1781 CALL keyword_create(keyword, __location__, name="MAX_STEP", &
1782 description="Maximum step number (the program will stop if"// &
1783 " ITERATION >= MAX_STEP even if NUM_STEPS has not been reached)", &
1784 repeats=.false., default_i_val=10)
1785 CALL section_add_keyword(section, keyword)
1786 CALL keyword_release(keyword)
1787 CALL keyword_create(keyword, __location__, name="iteration", &
1788 description="Specify the iteration number from which it should be "// &
1789 "counted", default_i_val=0)
1790 CALL section_add_keyword(section, keyword)
1791 CALL keyword_release(keyword)
1792 CALL keyword_create(keyword, __location__, name="Temp", &
1793 description="The temperature you want to simulate", &
1794 default_r_val=cp_unit_to_cp2k(300._dp, "K"), &
1795 unit_str="K")
1796 CALL section_add_keyword(section, keyword)
1797 CALL keyword_release(keyword)
1798 CALL keyword_create(keyword, __location__, name="kT_CORRECTION", &
1799 description="Corrects for the loss of temperature due to constrained "// &
1800 "degrees of freedom for Nose-Hover chains and numeric integration", &
1801 repeats=.false., default_l_val=.false.)
1802 CALL section_add_keyword(section, keyword)
1803 CALL keyword_release(keyword)
1804 CALL keyword_create(keyword, __location__, name="T_tol", variants=["temp_to"], &
1805 description="threshold for the oscillations of the temperature "// &
1806 "excedeed which the temperature is rescaled. 0 means no rescaling.", &
1807 default_r_val=0._dp, unit_str="K")
1808 CALL section_add_keyword(section, keyword)
1809 CALL keyword_release(keyword)
1810 CALL keyword_create(keyword, __location__, name="dt", &
1811 description="timestep (might be subdivised in nrespa subtimesteps", &
1812 repeats=.false., &
1813 default_r_val=cp_unit_to_cp2k(1.0_dp, "fs"), &
1814 usage="dt 1.0", unit_str="fs")
1815 CALL section_add_keyword(section, keyword)
1816 CALL keyword_release(keyword)
1817 CALL keyword_create(keyword, __location__, name="HARM_INT", &
1818 description="integrator scheme for integrating the harmonic bead springs.", &
1819 usage="HARM_INT (NUMERIC|EXACT)", &
1820 default_i_val=integrate_numeric, &
1821 enum_c_vals=s2a("NUMERIC", "EXACT"), &
1822 enum_i_vals=[integrate_numeric, integrate_exact])
1823 CALL section_add_keyword(section, keyword)
1824 CALL keyword_release(keyword)
1825 CALL keyword_create(keyword, __location__, name="nrespa", &
1826 description="number of respa steps for the bead for each md step", &
1827 repeats=.false., default_i_val=5)
1828 CALL section_add_keyword(section, keyword)
1829 CALL keyword_release(keyword)
1830
1831 CALL keyword_create(keyword, __location__, name="transformation", &
1832 description="Specifies the coordinate transformation to use", &
1833 usage="TRANSFORMATION (NORMAL|STAGE)", &
1834 default_i_val=transformation_normal, &
1835 enum_c_vals=s2a("NORMAL", "STAGE"), &
1836 enum_i_vals=[transformation_normal, transformation_stage])
1837
1838 CALL section_add_keyword(section, keyword)
1839 CALL keyword_release(keyword)
1840 CALL keyword_create(keyword, __location__, name="propagator", &
1841 description="Specifies the real time propagator to use", &
1842 usage="PROPAGATOR (PIMD|RPMD|CMD|BCMD)", &
1843 default_i_val=propagator_pimd, &
1844 enum_c_vals=s2a("PIMD", "RPMD", "CMD", "BCMD"), &
1845 enum_i_vals=[propagator_pimd, propagator_rpmd, propagator_cmd, propagator_bcmd])
1846 CALL section_add_keyword(section, keyword)
1847 CALL keyword_release(keyword)
1848 CALL keyword_create(keyword, __location__, name="FIX_CENTROID_POS", &
1849 description="Propagate all DOF but the centroid - "// &
1850 "useful for equilibration of the non-centroid modes "// &
1851 "(activated only if TRANSFORMATION==NORMAL)", &
1852 repeats=.false., default_l_val=.false., &
1853 lone_keyword_l_val=.true.)
1854 CALL section_add_keyword(section, keyword)
1855 CALL keyword_release(keyword)
1856
1857 NULLIFY (subsection, subsubsection)
1858 CALL section_create(subsection, __location__, name="NORMALMODE", &
1859 description="Controls the normal mode transformation", &
1860 n_keywords=3, n_subsections=0, repeats=.false.)
1861 CALL keyword_create(keyword, __location__, name="Q_CENTROID", &
1862 description="Value of the thermostat mass of centroid degree of freedom", &
1863 repeats=.false., default_r_val=-1.0_dp)
1864 CALL section_add_keyword(subsection, keyword)
1865 CALL keyword_release(keyword)
1866 CALL keyword_create(keyword, __location__, name="Q_BEAD", &
1867 description="Value of the thermostat mass of non-centroid degrees of freedom", &
1868 repeats=.false., default_r_val=-1.0_dp)
1869 CALL section_add_keyword(subsection, keyword)
1870 CALL keyword_release(keyword)
1871 CALL keyword_create(keyword, __location__, name="MODEFACTOR", &
1872 description="mass scale factor for non-centroid degrees of freedom", &
1873 repeats=.false., default_r_val=1.0_dp)
1874 CALL section_add_keyword(subsection, keyword)
1875 CALL keyword_release(keyword)
1876 CALL keyword_create(keyword, __location__, name="GAMMA", &
1877 description="mass scale factor for non-centroid degrees of freedom, &
1878& naming convention according to Witt, 2008, <https://doi.org/10.1063/1.3125009>.", &
1879 repeats=.false., default_r_val=8.0_dp)
1880 CALL section_add_keyword(subsection, keyword)
1881 CALL keyword_release(keyword)
1882
1883 CALL section_add_subsection(section, subsection)
1884 CALL section_release(subsection)
1885
1886 CALL section_create(subsection, __location__, name="staging", &
1887 description="The section that controls the staging transformation", &
1888 n_keywords=2, n_subsections=0, repeats=.false.)
1889 CALL keyword_create(keyword, __location__, name="j", &
1890 description="Value of the j parameter for the staging transformation", &
1891 repeats=.false., default_i_val=2)
1892 CALL section_add_keyword(subsection, keyword)
1893 CALL keyword_release(keyword)
1894 CALL keyword_create(keyword, __location__, name="Q_END", &
1895 description="Value of the nose-hoover mass for the endbead (Q_end)", &
1896 repeats=.false., default_i_val=2)
1897 CALL section_add_keyword(subsection, keyword)
1898 CALL keyword_release(keyword)
1899 CALL section_add_subsection(section, subsection)
1900 CALL section_release(subsection)
1901
1902 CALL section_create(subsection, __location__, name="BEADS", &
1903 description="Sets positions and velocities of the beads", &
1904 n_keywords=0, n_subsections=2, &
1905 repeats=.false.)
1906 CALL create_coord_section(subsubsection, "BEADS")
1907 CALL section_add_subsection(subsection, subsubsection)
1908 CALL section_release(subsubsection)
1909 CALL create_velocity_section(subsubsection, "BEADS")
1910 CALL section_add_subsection(subsection, subsubsection)
1911 CALL section_release(subsubsection)
1912 CALL section_add_subsection(section, subsection)
1913 CALL section_release(subsection)
1914
1915 CALL section_create(subsection, __location__, name="NOSE", &
1916 description="Controls the Nose-Hoover thermostats", &
1917 n_keywords=1, n_subsections=2, &
1918 repeats=.false.)
1919 CALL keyword_create(keyword, __location__, name="nnos", &
1920 description="length of nose-hoover chain. 0 means no thermostat", &
1921 repeats=.false., default_i_val=2)
1922 CALL section_add_keyword(subsection, keyword)
1923 CALL keyword_release(keyword)
1924 CALL create_coord_section(subsubsection, "NOSE")
1925 CALL section_add_subsection(subsection, subsubsection)
1926 CALL section_release(subsubsection)
1927 CALL create_velocity_section(subsubsection, "NOSE")
1928 CALL section_add_subsection(subsection, subsubsection)
1929 CALL section_release(subsubsection)
1930 CALL section_add_subsection(section, subsection)
1931 CALL section_release(subsection)
1932
1933 CALL create_gle_section(subsection)
1934 CALL section_add_subsection(section, subsection)
1935 CALL section_release(subsection)
1936
1937 CALL section_create(subsection, __location__, name="PILE", &
1938 description="Controls the PI Langevin Equation thermostat."// &
1939 " Needs the exact harmonic integrator."// &
1940 " May lead to unphysical motions if constraint e.g. FIXED_ATOMS, is applied."// &
1941 " RESTART_HELIUM section has to be .FALSE. when restarting the PIGLET job.", &
1942 citations=[ceriotti2010], &
1943 n_keywords=3, n_subsections=1, &
1944 repeats=.false.)
1945 CALL create_rng_section(subsubsection)
1946 CALL section_add_subsection(subsection, subsubsection)
1947 CALL section_release(subsubsection)
1948 CALL keyword_create(keyword, __location__, name="TAU", &
1949 description="Time constant for centroid motion. "// &
1950 "If zero or negative the centroid is not thermostated.", &
1951 usage="TAU {real}", type_of_var=real_t, &
1952 unit_str="fs", n_var=1, default_r_val=1000.0_dp)
1953 CALL section_add_keyword(subsection, keyword)
1954 CALL keyword_release(keyword)
1955 CALL keyword_create(keyword, __location__, name="LAMBDA", &
1956 description="Scaling of friction to mode coupling", &
1957 usage="LAMBDA {real}", type_of_var=real_t, &
1958 n_var=1, default_r_val=0.5_dp)
1959 CALL section_add_keyword(subsection, keyword)
1960 CALL keyword_release(keyword)
1961 CALL keyword_create(keyword, __location__, name="THERMOSTAT_ENERGY", &
1962 description="Thermostat energy for conserved quantity. "// &
1963 "Only useful in restart files.", &
1964 usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
1965 n_var=1, default_r_val=0.0_dp)
1966 CALL section_add_keyword(subsection, keyword)
1967 CALL keyword_release(keyword)
1968 CALL section_add_subsection(section, subsection)
1969 CALL section_release(subsection)
1970
1971 CALL section_create(subsection, __location__, name="PIGLET", &
1972 description="Controls the PI Generalized Langevin Equation thermostat."// &
1973 " Needs the exact harmonic integrator", &
1974 citations=[ceriotti2012], &
1975 n_keywords=4, n_subsections=2, &
1976 repeats=.false.)
1977 CALL create_rng_section(subsubsection)
1978 CALL section_add_subsection(subsection, subsubsection)
1979 CALL section_release(subsubsection)
1980 CALL section_create(subsubsection, __location__, name="EXTRA_DOF", &
1981 description="Additional degrees of freedom to ensure Markovian Dynamics.", &
1982 n_keywords=1, n_subsections=0, repeats=.false.)
1983 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1984 description="Restart values for additional degrees of freedom" &
1985 //" (only for restarts, do not set explicitly)", &
1986 repeats=.false., &
1987 type_of_var=real_t, n_var=-1)
1988 CALL section_add_keyword(subsubsection, keyword)
1989 CALL keyword_release(keyword)
1990 CALL section_add_subsection(subsection, subsubsection)
1991 CALL section_release(subsubsection)
1992 CALL keyword_create(keyword, __location__, name="NEXTRA_DOF", &
1993 description="Number of extra degrees of freedom to ensure markovian dynamics", &
1994 repeats=.false., default_i_val=8)
1995 CALL section_add_keyword(subsection, keyword)
1996 CALL keyword_release(keyword)
1997 CALL keyword_create(keyword, __location__, name="MATRICES_FILE_NAME", &
1998 description="Filename containig the raw matrices from "// &
1999 "<https://gle4md.org/index.html?page=matrix>.", &
2000 repeats=.false., default_lc_val="PIGLET.MAT")
2001 CALL section_add_keyword(subsection, keyword)
2002 CALL keyword_release(keyword)
2003 CALL keyword_create(keyword, __location__, name="SMATRIX_INIT", &
2004 description="Select algorithm to initialize piglet S-matrices", &
2005 usage="SMATRIX_INIT (CHOLESKY|DIAGONAL)", &
2006 default_i_val=matrix_init_cholesky, &
2007 enum_c_vals=s2a("CHOLESKY", "DIAGONAL"), &
2008 enum_i_vals=[matrix_init_cholesky, matrix_init_diagonal])
2009 CALL section_add_keyword(subsection, keyword)
2010 CALL keyword_release(keyword)
2011 CALL keyword_create(keyword, __location__, name="THERMOSTAT_ENERGY", &
2012 description="Thermostat energy for conserved quantity. "// &
2013 "Only useful in restart files.", &
2014 usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
2015 n_var=1, default_r_val=0.0_dp)
2016 CALL section_add_keyword(subsection, keyword)
2017 CALL keyword_release(keyword)
2018 CALL section_add_subsection(section, subsection)
2019 CALL section_release(subsection)
2020
2021 CALL section_create(subsection, __location__, name="QTB", &
2022 description="Controls the QTB-PILE thermostat."// &
2023 " Needs the exact harmonic integrator", &
2024 citations=[brieuc2016], &
2025 n_keywords=7, n_subsections=1, &
2026 repeats=.false.)
2027 CALL create_rng_section(subsubsection)
2028 CALL section_add_subsection(subsection, subsubsection)
2029 CALL section_release(subsubsection)
2030 CALL keyword_create(keyword, __location__, name="TAU", &
2031 description="Time constant for centroid motion. ", &
2032 usage="TAU {real}", type_of_var=real_t, &
2033 unit_str="fs", n_var=1, default_r_val=1000.0_dp)
2034 CALL section_add_keyword(subsection, keyword)
2035 CALL keyword_release(keyword)
2036 CALL keyword_create(keyword, __location__, name="LAMBDA", &
2037 description="Scaling of friction to ring polymer NM freq.", &
2038 usage="LAMBDA {real}", type_of_var=real_t, &
2039 n_var=1, default_r_val=0.5_dp)
2040 CALL section_add_keyword(subsection, keyword)
2041 CALL keyword_release(keyword)
2042 CALL keyword_create(keyword, __location__, name="FP", &
2043 description="Defines which version to use "// &
2044 "0: f_P^(0), 1: f_P^(1)", &
2045 usage="FP {integer}", type_of_var=integer_t, &
2046 n_var=1, default_i_val=1)
2047 CALL section_add_keyword(subsection, keyword)
2048 CALL keyword_release(keyword)
2049 CALL keyword_create(keyword, __location__, name="TAUCUT", &
2050 description="Inverse of cutoff freq. for the centroid mode", &
2051 usage="TAUCUT {real}", type_of_var=real_t, &
2052 unit_str="fs", n_var=1, default_r_val=0.5_dp)
2053 CALL section_add_keyword(subsection, keyword)
2054 CALL keyword_release(keyword)
2055 CALL keyword_create(keyword, __location__, name="LAMBCUT", &
2056 description="Scaling of cutoff freq. to ring polymer NM freq.", &
2057 usage="LAMBCUT {real}", type_of_var=real_t, &
2058 n_var=1, default_r_val=2.0_dp)
2059 CALL section_add_keyword(subsection, keyword)
2060 CALL keyword_release(keyword)
2061 CALL keyword_create(keyword, __location__, name="NF", &
2062 description="Number of points used for the convolution product.", &
2063 usage="NF {integer}", type_of_var=integer_t, &
2064 n_var=1, default_i_val=128)
2065 CALL section_add_keyword(subsection, keyword)
2066 CALL keyword_release(keyword)
2067 CALL keyword_create(keyword, __location__, name="THERMOSTAT_ENERGY", &
2068 description="Thermostat energy for conserved quantity. "// &
2069 "Only useful in restart files.", &
2070 usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
2071 n_var=1, default_r_val=0.0_dp)
2072 CALL section_add_keyword(subsection, keyword)
2073 CALL keyword_release(keyword)
2074 CALL section_add_subsection(section, subsection)
2075 CALL section_release(subsection)
2076
2077 CALL section_create(subsection, __location__, name="INIT", &
2078 description="Controls the initialization if the beads are not present", &
2079 repeats=.false.)
2080
2081 CALL keyword_create(keyword, __location__, name="LEVY_POS_SAMPLE", &
2082 description="Sample bead positions assuming free particle "// &
2083 "behavior (performs a Levy random walk of length P around "// &
2084 "the classical position of each atom at the physical "// &
2085 "temperature defined in PINT%TEMP)", &
2086 repeats=.false., default_l_val=.false., &
2087 lone_keyword_l_val=.true.)
2088 CALL section_add_keyword(subsection, keyword)
2089 CALL keyword_release(keyword)
2090 CALL keyword_create(keyword, __location__, name="LEVY_CORRELATED", &
2091 description="Use the same Levy path for all atoms, though "// &
2092 "with mass-dependent variances (might help at very low T)", &
2093 repeats=.false., default_l_val=.false., &
2094 lone_keyword_l_val=.true.)
2095 CALL section_add_keyword(subsection, keyword)
2096 CALL keyword_release(keyword)
2097 CALL keyword_create(keyword, __location__, name="LEVY_TEMP_FACTOR", &
2098 description="Multiplicative correction factor for the "// &
2099 "temperature at which the Levy walk is performed "// &
2100 "(correction is due to the interactions that modify "// &
2101 "the spread of a free particle)", &
2102 repeats=.false., default_r_val=1.0_dp)
2103 CALL section_add_keyword(subsection, keyword)
2104 CALL keyword_release(keyword)
2105 CALL keyword_create(keyword, __location__, name="LEVY_SEED", &
2106 description="Initial seed for the (pseudo)random number "// &
2107 "generator that controls Levy walk for bead positions.", &
2108 usage="LEVY_SEED <INTEGER>", default_i_val=1234, &
2109 repeats=.false.)
2110 CALL section_add_keyword(subsection, keyword)
2111 CALL keyword_release(keyword)
2112 CALL keyword_create(keyword, __location__, name="THERMOSTAT_SEED", &
2113 description="Initial seed for the (pseudo)random number "// &
2114 "generator that controls the PILE and PIGLET thermostats.", &
2115 usage="THERMOSTAT_SEED <INTEGER>", default_i_val=12345, &
2116 repeats=.false.)
2117 CALL section_add_keyword(subsection, keyword)
2118 CALL keyword_release(keyword)
2119 CALL keyword_create(keyword, __location__, name="RANDOMIZE_POS", &
2120 description="add gaussian noise to the positions of the beads", &
2121 repeats=.false., default_l_val=.false., lone_keyword_l_val=.true.)
2122 CALL section_add_keyword(subsection, keyword)
2123 CALL keyword_release(keyword)
2124
2125 CALL keyword_create(keyword, __location__, name="CENTROID_SPEED", &
2126 description="adds random velocity component to the centroid modes "// &
2127 "(useful to correct for the averaging out of the speed of various beads)", &
2128 repeats=.false., default_l_val=.false., lone_keyword_l_val=.true.)
2129 CALL section_add_keyword(subsection, keyword)
2130 CALL keyword_release(keyword)
2131
2132 CALL keyword_create(keyword, __location__, name="VELOCITY_QUENCH", &
2133 description="set the initial velocities to zero", &
2134 repeats=.false., default_l_val=.false., lone_keyword_l_val=.true.)
2135 CALL section_add_keyword(subsection, keyword)
2136 CALL keyword_release(keyword)
2137 CALL keyword_create(keyword, __location__, name="VELOCITY_SCALE", &
2138 description="scale initial velocities to the temperature given in MOTION%PINT%TEMP", &
2139 repeats=.false., default_l_val=.false., lone_keyword_l_val=.true.)
2140 CALL section_add_keyword(subsection, keyword)
2141 CALL keyword_release(keyword)
2142
2143 CALL section_add_subsection(section, subsection)
2144 CALL section_release(subsection)
2145
2146 CALL create_helium_section(subsection)
2147 CALL section_add_subsection(section, subsection)
2148 CALL section_release(subsection)
2149
2150 CALL section_create(subsection, __location__, name="PRINT", &
2151 description="Controls the path integral-specific output", &
2152 n_keywords=2, n_subsections=0, repeats=.false.)
2153
2154 NULLIFY (print_key)
2155
2156 CALL cp_print_key_section_create(print_key, __location__, "ENERGY", &
2157 description="Controls the output of the path integral energies", &
2158 print_level=low_print_level, common_iter_levels=1)
2159 CALL section_add_subsection(subsection, print_key)
2160 CALL section_release(print_key)
2161
2162 CALL cp_print_key_section_create(print_key, __location__, "ACTION", &
2163 description="Controls the output of the path integral action", &
2164 print_level=medium_print_level, common_iter_levels=1)
2165 CALL section_add_subsection(subsection, print_key)
2166 CALL section_release(print_key)
2167
2168 CALL cp_print_key_section_create(print_key, __location__, "CENTROID_POS", &
2169 description="Controls the output of the centroid's position", &
2170 unit_str="angstrom", &
2171 print_level=low_print_level, common_iter_levels=1)
2172 CALL add_format_keyword(keyword, print_key, pos=.true., &
2173 description="Output file format for the positions of centroid")
2174 CALL section_add_subsection(subsection, print_key)
2175 CALL section_release(print_key)
2176
2177 CALL cp_print_key_section_create(print_key, __location__, "CENTROID_VEL", &
2178 description="Controls the output of the centroid's velocity", &
2179 unit_str="bohr*au_t^-1", &
2180 print_level=low_print_level, common_iter_levels=1)
2181 CALL add_format_keyword(keyword, print_key, pos=.false., &
2182 description="Output file format for the velocity of centroid")
2183 CALL section_add_subsection(subsection, print_key)
2184 CALL section_release(print_key)
2185
2186 CALL cp_print_key_section_create(print_key, __location__, "CENTROID_GYR", &
2187 description="Controls the output of the centroid's radii of gyration", &
2188 unit_str="angstrom", &
2189 print_level=low_print_level, common_iter_levels=1)
2190 CALL section_add_subsection(subsection, print_key)
2191 CALL section_release(print_key)
2192
2193 CALL cp_print_key_section_create(print_key, __location__, "COM", &
2194 description="Controls the output of the center of mass", &
2195 print_level=high_print_level, common_iter_levels=1)
2196 CALL section_add_subsection(subsection, print_key)
2197 CALL section_release(print_key)
2198
2199 CALL keyword_create(keyword, __location__, name="IMAGINARY_TIME_STRIDE", &
2200 description="Prints only every nth bead trajectory", &
2201 repeats=.false., default_i_val=1)
2202 CALL section_add_keyword(subsection, keyword)
2203 CALL keyword_release(keyword)
2204
2205 CALL section_add_subsection(section, subsection)
2206 CALL section_release(subsection)
2207
2208 END SUBROUTINE create_pint_section
2209
2210 ! ***************************************************************************
2211 !> \brief Create the input section for superfluid helium solvent.
2212 !> \author Lukasz Walewski
2213 ! ***************************************************************************
2214! **************************************************************************************************
2215!> \brief ...
2216!> \param section ...
2217! **************************************************************************************************
2218 SUBROUTINE create_helium_section(section)
2219 TYPE(section_type), POINTER :: section
2220
2221 TYPE(keyword_type), POINTER :: keyword
2222 TYPE(section_type), POINTER :: print_key, subsection, subsubsection
2223
2224 cpassert(.NOT. ASSOCIATED(section))
2225
2226 CALL section_create(section, __location__, name="HELIUM", &
2227 description="The section that controls optional helium solvent"// &
2228 " environment (highly experimental, not for general use yet)", &
2229 n_keywords=31, n_subsections=11, repeats=.false.)
2230
2231 NULLIFY (keyword)
2232 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2233 description="Whether or not to actually use this section", &
2234 usage="silent", default_l_val=.false., lone_keyword_l_val=.true.)
2235 CALL section_add_keyword(section, keyword)
2236 CALL keyword_release(keyword)
2237
2238 CALL keyword_create(keyword, __location__, name="HELIUM_ONLY", &
2239 description="Simulate helium solvent only, "// &
2240 "disregard solute entirely", &
2241 repeats=.false., default_l_val=.false., &
2242 lone_keyword_l_val=.true.)
2243 CALL section_add_keyword(section, keyword)
2244 CALL keyword_release(keyword)
2245
2246 CALL keyword_create(keyword, __location__, name="INTERACTION_POT_SCAN", &
2247 description="Scan solute-helium interaction potential, "// &
2248 "cubefile parameters set in subsection RHO", &
2249 repeats=.false., default_l_val=.false., &
2250 lone_keyword_l_val=.true.)
2251 CALL section_add_keyword(section, keyword)
2252 CALL keyword_release(keyword)
2253
2254 CALL keyword_create(keyword, __location__, name="NUM_ENV", &
2255 description="Number of independent helium environments", &
2256 repeats=.false., default_i_val=1)
2257 CALL section_add_keyword(section, keyword)
2258 CALL keyword_release(keyword)
2259
2260 CALL keyword_create(keyword, __location__, name="POTENTIAL_FILE_NAME", &
2261 description="Name of the Helium interaction potential file", &
2262 repeats=.false., default_lc_val="HELIUM.POT")
2263 CALL section_add_keyword(section, keyword)
2264 CALL keyword_release(keyword)
2265
2266 CALL keyword_create(keyword, __location__, name="GET_FORCES", &
2267 description="Get average MC forces or last MC forces to propagate MD", &
2268 usage="GET_FORCES (AVERAGE|LAST)", &
2269 default_i_val=helium_forces_average, &
2270 enum_c_vals=s2a("AVERAGE", "LAST"), &
2271 enum_i_vals=[helium_forces_average, helium_forces_last])
2272 CALL section_add_keyword(section, keyword)
2273 CALL keyword_release(keyword)
2274
2275 CALL keyword_create(keyword, __location__, name="SOLUTE_INTERACTION", &
2276 description="Interaction potential between helium and the solute", &
2277 usage="SOLUTE_INTERACTION (NONE | MWATER | NNP)", &
2278 default_i_val=helium_solute_intpot_none, &
2279 enum_c_vals=s2a("NONE", "MWATER", "NNP"), &
2280 enum_i_vals=[ &
2281 helium_solute_intpot_none, &
2282 helium_solute_intpot_mwater, &
2283 helium_solute_intpot_nnp], &
2284 enum_desc=s2a( &
2285 "No interaction with solute", &
2286 "Test interaction with wrong Water", &
2287 "Interaction with NNP"))
2288 CALL section_add_keyword(section, keyword)
2289 CALL keyword_release(keyword)
2290
2291 CALL keyword_create(keyword, __location__, name="NATOMS", &
2292 description="Number of helium atoms", &
2293 repeats=.false., default_i_val=64)
2294 CALL section_add_keyword(section, keyword)
2295 CALL keyword_release(keyword)
2296
2297 CALL keyword_create(keyword, __location__, name="NBEADS", &
2298 description="Number of helium path integral beads", &
2299 repeats=.false., default_i_val=25)
2300 CALL section_add_keyword(section, keyword)
2301 CALL keyword_release(keyword)
2302
2303 CALL keyword_create(keyword, __location__, name="RNG_SEED", &
2304 description="Initial seed for the (pseudo)random number "// &
2305 "generator that controls helium coordinate generation and propagation.", &
2306 usage="RNG_SEED <INTEGER>", default_i_val=12345, &
2307 repeats=.false.)
2308 CALL section_add_keyword(section, keyword)
2309 CALL keyword_release(keyword)
2310
2311 CALL keyword_create(keyword, __location__, name="N_INNER", &
2312 variants=s2a("INOROT"), &
2313 description="Number of MC iterations at the same time slice(s) "// &
2314 "(number of inner MC loop iterations)", &
2315 repeats=.false., default_i_val=6600)
2316 CALL section_add_keyword(section, keyword)
2317 CALL keyword_release(keyword)
2318
2319 CALL keyword_create(keyword, __location__, name="N_OUTER", &
2320 variants=s2a("IROT"), &
2321 description="how often to reselect the time slice(s) to work on "// &
2322 "(number of outer MC loop iterations)", &
2323 repeats=.false., default_i_val=300)
2324 CALL section_add_keyword(section, keyword)
2325 CALL keyword_release(keyword)
2326
2327 CALL keyword_create(keyword, __location__, name="SAMPLING_METHOD", &
2328 description="Choose between Ceperley or the worm algorithm", &
2329 usage="SAMPLING_METHOD (CEPERLEY|WORM)", &
2330 default_i_val=helium_sampling_ceperley, &
2331 enum_c_vals=s2a("CEPERLEY", "WORM"), &
2332 enum_i_vals=[helium_sampling_ceperley, helium_sampling_worm])
2333 CALL section_add_keyword(section, keyword)
2334 CALL keyword_release(keyword)
2335
2336 CALL keyword_create(keyword, __location__, name="COORD_INIT_TEMP", &
2337 description="Temperature for thermal gaussian initialization of the helium."// &
2338 " Negative values correspond to a hot start.", &
2339 default_r_val=cp_unit_to_cp2k(300._dp, "K"), &
2340 unit_str="K")
2341 CALL section_add_keyword(section, keyword)
2342 CALL keyword_release(keyword)
2343
2344 CALL keyword_create(keyword, __location__, name="SOLUTE_RADIUS", &
2345 description="Radius of the solute molecule for prevention of"// &
2346 " coordinate collision during initialization", &
2347 default_r_val=cp_unit_to_cp2k(0.0_dp, "angstrom"), &
2348 repeats=.false., type_of_var=real_t, unit_str="angstrom")
2349 CALL section_add_keyword(section, keyword)
2350 CALL keyword_release(keyword)
2351
2352 ! Helium-solute interaction NNP
2353 NULLIFY (subsection)
2354 CALL section_create(subsection, __location__, name="NNP", &
2355 description="This section contains all information to run an helium-solute "// &
2356 "interaction Neural Network Potential (NNP) calculation.", &
2357 n_keywords=4, n_subsections=3, repeats=.false.)
2358
2359 CALL keyword_create(keyword, __location__, name="NNP_INPUT_FILE_NAME", &
2360 description="File containing the input information for the setup "// &
2361 "of the NNP (n2p2/RuNNer format). ", &
2362 repeats=.false., default_lc_val="input.nn")
2363 CALL section_add_keyword(subsection, keyword)
2364 CALL keyword_release(keyword)
2365
2366 CALL keyword_create(keyword, __location__, name="SCALE_FILE_NAME", &
2367 description="File containing the scaling information for the symmetry "// &
2368 "functions of the NNP. ", &
2369 repeats=.false., default_lc_val="scaling.data")
2370 CALL section_add_keyword(subsection, keyword)
2371 CALL keyword_release(keyword)
2372
2373 CALL keyword_create(keyword, __location__, name="RAD_SPLINE_N", &
2374 description="Number of knots per radial group in the cubic-Hermite "// &
2375 "spline tables that tabulate the radial symmetry-function product "// &
2376 "y(r) = exp(-eta*(r-rs)^2) * fcut(r). Cubic-Hermite per-evaluation "// &
2377 "error scales as O(1/n^4); the default keeps the spline residual "// &
2378 "inside the NNP regression tolerance for a radial cutoff of "// &
2379 "~12 bohr. Models with larger cutoffs or stricter tolerances may "// &
2380 "need a larger n. Memory cost scales linearly in n per radial group.", &
2381 repeats=.false., &
2382 n_var=1, &
2383 type_of_var=integer_t, &
2384 default_i_val=8192, &
2385 usage="RAD_SPLINE_N 8192")
2386 CALL section_add_keyword(subsection, keyword)
2387 CALL keyword_release(keyword)
2388
2389 CALL keyword_create(keyword, __location__, name="VERLET_SKIN", &
2390 description="Verlet skin distance for the NNP descriptor neighbour "// &
2391 "cell-list. The neighbour-list cutoff is (symmetry-function cutoff "// &
2392 "+ skin); the cell-list chain is rebuilt only when an atom drifts "// &
2393 "more than skin/2 from its rebuild-time position, analogous to the "// &
2394 "LAMMPS 'neighbor <skin> bin' command. Larger skin reduces the "// &
2395 "rebuild rate but enlarges the per-atom neighbour list. A negative "// &
2396 "value (default) selects the automatic heuristic "// &
2397 "MIN(0.5 bohr, 0.1*cutoff). Useful upper bound is half the smallest "// &
2398 "perpendicular cell width.", &
2399 repeats=.false., &
2400 n_var=1, &
2401 type_of_var=real_t, &
2402 default_r_val=-1.0_dp, &
2403 unit_str="bohr", &
2404 usage="VERLET_SKIN [bohr] 0.5")
2405 CALL section_add_keyword(subsection, keyword)
2406 CALL keyword_release(keyword)
2407
2408 NULLIFY (subsubsection)
2409 CALL section_create(subsubsection, __location__, name="SR_CUTOFF", &
2410 description="Section for failsafe short range cutoffs for the NNPs, "// &
2411 "if the distance between solvent and specified solute element becomes "// &
2412 "smaller than the given cutoff, an artifical repulsive potential is "// &
2413 "introduced. Note this is only meant to prevent such configurations, "// &
2414 "not to physically sample them.", &
2415 n_keywords=2, n_subsections=0, repeats=.true.)
2416
2417 CALL keyword_create(keyword, __location__, name="ELEMENT", &
2418 description="Solute element for which the short range cutoff is in effect", &
2419 repeats=.false., default_c_val="none")
2420 CALL section_add_keyword(subsubsection, keyword)
2421 CALL keyword_release(keyword)
2422
2423 CALL keyword_create(keyword, __location__, name="RADIUS", &
2424 description="Short range cutoff in Angstrom, below this cutoff, the energy "// &
2425 "is replaced by a sizable positive value plus a 1/r**2 term to guide particles "// &
2426 "away from each other.", &
2427 default_r_val=cp_unit_to_cp2k(0.0_dp, "angstrom"), &
2428 repeats=.false., type_of_var=real_t, unit_str="angstrom")
2429 CALL section_add_keyword(subsubsection, keyword)
2430 CALL keyword_release(keyword)
2431 CALL section_add_subsection(subsection, subsubsection)
2432 CALL section_release(subsubsection)
2433
2434 NULLIFY (subsubsection)
2435 CALL section_create(subsubsection, __location__, name="MODEL", &
2436 description="Section for a single NNP model. If this section is repeated, "// &
2437 "a committee model (C-NNP)is used where the NNP members share the same "// &
2438 "symmetry functions. ", &
2439 n_keywords=1, n_subsections=0, repeats=.true.)
2440
2441 CALL keyword_create(keyword, __location__, name="WEIGHTS", &
2442 description="File containing the weights for the artificial neural "// &
2443 "networks of the NNP. The specified name is extended by .XXX.data ", &
2444 repeats=.false., default_lc_val="weights")
2445 CALL section_add_keyword(subsubsection, keyword)
2446 CALL keyword_release(keyword)
2447 CALL section_add_subsection(subsection, subsubsection)
2448 CALL section_release(subsubsection)
2449
2450 ! Create the PRINT subsection
2451 NULLIFY (subsubsection)
2452 CALL section_create(subsubsection, __location__, name="PRINT", &
2453 description="Section of possible print options in NNP code.", &
2454 n_keywords=0, n_subsections=3, repeats=.false.)
2455 NULLIFY (print_key, keyword)
2456
2457 CALL cp_print_key_section_create(print_key, __location__, "ENERGIES", &
2458 description="Controls the printing of the NNP energies.", &
2459 print_level=medium_print_level, common_iter_levels=1)
2460 CALL section_add_subsection(subsubsection, print_key)
2461 CALL section_release(print_key)
2462
2463 CALL cp_print_key_section_create(print_key, __location__, "FORCES_SIGMA", &
2464 description="Controls the printing of the STD per atom of the NNP forces.", &
2465 print_level=medium_print_level, common_iter_levels=1)
2466 CALL section_add_subsection(subsubsection, print_key)
2467 CALL section_release(print_key)
2468
2469 CALL cp_print_key_section_create(print_key, __location__, "EXTRAPOLATION", &
2470 description="If activated, output structures with extrapolation "// &
2471 "warning in xyz-format", &
2472 print_level=medium_print_level, common_iter_levels=1)
2473 CALL section_add_subsection(subsubsection, print_key)
2474 CALL section_release(print_key)
2475 CALL section_add_subsection(subsection, subsubsection)
2476 CALL section_release(subsubsection)
2477
2478 CALL section_add_subsection(section, subsection)
2479 CALL section_release(subsection) ! release NNP subsection
2480
2481 ! Ceperley's sampling algorithm
2482 NULLIFY (subsection)
2483 CALL section_create(subsection, __location__, name="CEPERLEY", &
2484 description="Enables sampling with Ceperley's algorithm", &
2485 n_keywords=2, n_subsections=1, repeats=.false.)
2486
2487 CALL keyword_create(keyword, __location__, name="BISECTION", &
2488 description="how many time slices to change at once (+1). "// &
2489 "Must be a power of 2 currently", &
2490 repeats=.false., default_i_val=8)
2491 CALL section_add_keyword(subsection, keyword)
2492 CALL keyword_release(keyword)
2493
2494 CALL keyword_create(keyword, __location__, name="MAX_PERM_CYCLE", &
2495 description="how large cyclic permutations to try", &
2496 repeats=.false., default_i_val=6)
2497 CALL section_add_keyword(subsection, keyword)
2498 CALL keyword_release(keyword)
2499
2500 NULLIFY (subsubsection)
2501 CALL section_create(subsubsection, __location__, name="M-SAMPLING", &
2502 description="Permutation cycle length sampling settings", &
2503 n_keywords=3, n_subsections=0, repeats=.false.)
2504 CALL keyword_create(keyword, __location__, name="DISTRIBUTION-TYPE", &
2505 description="Distribution from which the cycle length m is sampled", &
2506 usage="DISTRIBUTION-TYPE (SINGLEV|UNIFORM|LINEAR|QUADRATIC|EXPONENTIAL|GAUSSIAN)", &
2507 default_i_val=helium_mdist_uniform, &
2508 enum_c_vals=s2a( &
2509 "SINGLEV", &
2510 "UNIFORM", &
2511 "LINEAR", &
2512 "QUADRATIC", &
2513 "EXPONENTIAL", &
2514 "GAUSSIAN"), &
2515 enum_i_vals=[ &
2516 helium_mdist_singlev, &
2517 helium_mdist_uniform, &
2518 helium_mdist_linear, &
2519 helium_mdist_quadratic, &
2520 helium_mdist_exponential, &
2521 helium_mdist_gaussian])
2522 CALL section_add_keyword(subsubsection, keyword)
2523 CALL keyword_release(keyword)
2524 CALL keyword_create(keyword, __location__, name="M-VALUE", &
2525 description="Value of m treated in a special way "// &
2526 "(specific behavior depends on the distribution type chosen)", &
2527 repeats=.false., &
2528 default_i_val=1)
2529 CALL section_add_keyword(subsubsection, keyword)
2530 CALL keyword_release(keyword)
2531 CALL keyword_create(keyword, __location__, name="M-RATIO", &
2532 description="Probability ratio betw M-VALUE and other cycle lengths", &
2533 repeats=.false., &
2534 default_r_val=1.0_dp)
2535 CALL section_add_keyword(subsubsection, keyword)
2536 CALL keyword_release(keyword)
2537 CALL section_add_subsection(subsection, subsubsection)
2538 CALL section_release(subsubsection)
2539 CALL section_add_subsection(section, subsection)
2540 CALL section_release(subsection) ! release CEPERLEY subsection
2541
2542! worm algorithm parameters:
2543 NULLIFY (subsection)
2544 CALL section_create(subsection, __location__, name="WORM", &
2545 description="Enables sampling via the canonical worm algorithm adapted from Bonisegni", &
2546 n_keywords=12, n_subsections=0, repeats=.false.)
2547
2548 CALL keyword_create(keyword, __location__, name="CENTROID_DRMAX", &
2549 description="Maximum displacement allowed for the centroid moves", &
2550 repeats=.false., default_r_val=0.5_dp)
2551 CALL section_add_keyword(subsection, keyword)
2552 CALL keyword_release(keyword)
2553
2554 CALL keyword_create(keyword, __location__, name="STAGING_L", &
2555 description="From 2 up to max. L-1 beads will be moved", &
2556 repeats=.false., default_i_val=5)
2557 CALL section_add_keyword(subsection, keyword)
2558 CALL keyword_release(keyword)
2559
2560 CALL keyword_create(keyword, __location__, name="OPEN_CLOSE_SCALE", &
2561 description="Open/Close acceptance adjustment parameter", &
2562 repeats=.false., default_r_val=0.01_dp)
2563 CALL section_add_keyword(subsection, keyword)
2564 CALL keyword_release(keyword)
2565
2566 CALL keyword_create(keyword, __location__, name="ALLOW_OPEN", &
2567 description="Enable bosonic exchange sampling", &
2568 repeats=.false., default_l_val=.true.)
2569 CALL section_add_keyword(subsection, keyword)
2570 CALL keyword_release(keyword)
2571
2572 CALL keyword_create(keyword, __location__, name="MAX_OPEN_CYCLES", &
2573 description="If > 0 then reset positions and permutations to the previous closed &
2574 & state if staying more than this amount of MC cycles in open state to avoid staying &
2575 & trapped in open state for too long. Use with caution as it can potentially introduce &
2576 & a bias in the sampling.", &
2577 repeats=.false., default_i_val=0)
2578 CALL section_add_keyword(subsection, keyword)
2579 CALL keyword_release(keyword)
2580
2581 CALL keyword_create(keyword, __location__, name="SHOW_STATISTICS", &
2582 description="Show sampling statistics in output", &
2583 repeats=.false., default_l_val=.true.)
2584 CALL section_add_keyword(subsection, keyword)
2585 CALL keyword_release(keyword)
2586
2587 CALL keyword_create(keyword, __location__, name="CENTROID_WEIGHT", &
2588 description="Absolute weight of the centroid move", &
2589 repeats=.false., default_i_val=10)
2590 CALL section_add_keyword(subsection, keyword)
2591 CALL keyword_release(keyword)
2592
2593 CALL keyword_create(keyword, __location__, name="STAGING_WEIGHT", &
2594 description="Absolute weight of the staging move", &
2595 repeats=.false., default_i_val=30)
2596 CALL section_add_keyword(subsection, keyword)
2597 CALL keyword_release(keyword)
2598
2599 CALL keyword_create(keyword, __location__, name="OPEN_CLOSE_WEIGHT", &
2600 description="Absolute weight of the open/close move", &
2601 repeats=.false., default_i_val=10)
2602 CALL section_add_keyword(subsection, keyword)
2603 CALL keyword_release(keyword)
2604
2605 CALL keyword_create(keyword, __location__, name="HEAD_TAIL_WEIGHT", &
2606 description="Absolute weight of the head/tail moves (both)", &
2607 repeats=.false., default_i_val=10)
2608 CALL section_add_keyword(subsection, keyword)
2609 CALL keyword_release(keyword)
2610
2611 CALL keyword_create(keyword, __location__, name="CRAWL_WEIGHT", &
2612 description="Absolute weight of the crawl bwd/fwd moves (both)", &
2613 repeats=.false., default_i_val=10)
2614 CALL section_add_keyword(subsection, keyword)
2615 CALL keyword_release(keyword)
2616
2617 CALL keyword_create(keyword, __location__, name="CRAWL_REPETITION", &
2618 description="Number of repeated crawl moves", &
2619 repeats=.false., default_i_val=4)
2620 CALL section_add_keyword(subsection, keyword)
2621 CALL keyword_release(keyword)
2622
2623 CALL keyword_create(keyword, __location__, name="SWAP_WEIGHT", &
2624 description="Absolute weight of the crawl move", &
2625 repeats=.false., default_i_val=10)
2626 CALL section_add_keyword(subsection, keyword)
2627 CALL keyword_release(keyword)
2628
2629 CALL section_add_subsection(section, subsection)
2630 CALL section_release(subsection) ! release WORM subsection
2631
2632! end of worm parameters
2633
2634 CALL keyword_create(keyword, __location__, name="PERIODIC", &
2635 description="Use periodic boundary conditions for helium", &
2636 repeats=.false., default_l_val=.false.)
2637 CALL section_add_keyword(section, keyword)
2638 CALL keyword_release(keyword)
2639
2640 CALL keyword_create(keyword, __location__, name="CELL_SIZE", &
2641 description="PBC unit cell size (NOTE 1: density, number of atoms"// &
2642 " and volume are interdependent - give only two of them; "// &
2643 "NOTE 2: for small cell sizes specify NATOMS instead)", &
2644 repeats=.false., type_of_var=real_t, unit_str="angstrom")
2645 CALL section_add_keyword(section, keyword)
2646 CALL keyword_release(keyword)
2647
2648 CALL keyword_create(keyword, __location__, name="CELL_SHAPE", &
2649 description="PBC unit cell shape for helium", &
2650 usage="CELL_SHAPE (CUBE|OCTAHEDRON)", &
2651 default_i_val=helium_cell_shape_cube, &
2652 enum_c_vals=s2a("CUBE", "OCTAHEDRON"), &
2653 enum_i_vals=[helium_cell_shape_cube, helium_cell_shape_octahedron])
2654 CALL section_add_keyword(section, keyword)
2655 CALL keyword_release(keyword)
2656
2657 CALL keyword_create(keyword, __location__, name="DROPLET_RADIUS", &
2658 description="Reject a move if any of the new positions does not lie within"// &
2659 " this range from the center of gravity", &
2660 repeats=.false., type_of_var=real_t, default_r_val=huge(1.0_dp), &
2661 unit_str="angstrom")
2662 CALL section_add_keyword(section, keyword)
2663 CALL keyword_release(keyword)
2664
2665 CALL keyword_create(keyword, __location__, name="DENSITY", &
2666 description="trial density of helium for determining the helium "// &
2667 "box size", &
2668 repeats=.false., &
2669 default_r_val=cp_unit_to_cp2k(0.02186_dp, "angstrom^-3"), &
2670 unit_str="angstrom^-3")
2671 CALL section_add_keyword(section, keyword)
2672 CALL keyword_release(keyword)
2673
2674 CALL keyword_create(keyword, __location__, name="PRESAMPLE", &
2675 description="Presample He coordinates before first PIMD step", &
2676 repeats=.false., default_l_val=.false.)
2677 CALL section_add_keyword(section, keyword)
2678 CALL keyword_release(keyword)
2679
2680 CALL section_create(subsection, __location__, name="RDF", &
2681 description="Radial distribution settings", &
2682 n_keywords=5, n_subsections=0, repeats=.false.)
2683
2684 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2685 description="Whether or not to actually calculate this property", &
2686 default_l_val=.false., lone_keyword_l_val=.true.)
2687 CALL section_add_keyword(subsection, keyword)
2688 CALL keyword_release(keyword)
2689
2690 CALL keyword_create(keyword, __location__, name="MAXR", &
2691 description="Maximum RDF range, defaults to unit cell size", &
2692 repeats=.false., type_of_var=real_t, &
2693 unit_str="angstrom")
2694 CALL section_add_keyword(subsection, keyword)
2695 CALL keyword_release(keyword)
2696
2697 CALL keyword_create(keyword, __location__, name="NBIN", &
2698 description="Number of bins", &
2699 repeats=.false., &
2700 default_i_val=250)
2701 CALL section_add_keyword(subsection, keyword)
2702 CALL keyword_release(keyword)
2703
2704 CALL keyword_create(keyword, __location__, name="SOLUTE_HE", &
2705 description="Whether or not to calculate solute-He RDFs (if solute is present)", &
2706 default_l_val=.true., lone_keyword_l_val=.true.)
2707 CALL section_add_keyword(subsection, keyword)
2708 CALL keyword_release(keyword)
2709
2710 CALL keyword_create(keyword, __location__, name="HE_HE", &
2711 description="Whether or not to calculate He-He RDFs", &
2712 default_l_val=.false., lone_keyword_l_val=.true.)
2713 CALL section_add_keyword(subsection, keyword)
2714 CALL keyword_release(keyword)
2715
2716 CALL section_add_subsection(section, subsection)
2717 CALL section_release(subsection)
2718
2719 NULLIFY (subsection)
2720 CALL section_create(subsection, __location__, name="RHO", &
2721 description="Spatial distribution settings", &
2722 n_keywords=10, n_subsections=0, repeats=.false.)
2723 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2724 description="Whether or not to actually calculate densities "// &
2725 "(requires significant amount of memory, depending on the value of NBIN)", &
2726 default_l_val=.false., lone_keyword_l_val=.true.)
2727 CALL section_add_keyword(subsection, keyword)
2728 CALL keyword_release(keyword)
2729 CALL keyword_create(keyword, __location__, name="NBIN", &
2730 description="Number of grid points in each direction for density binning", &
2731 repeats=.false., &
2732 default_i_val=100)
2733 CALL section_add_keyword(subsection, keyword)
2734 CALL keyword_release(keyword)
2735 !
2736 CALL keyword_create(keyword, __location__, name="MIN_CYCLE_LENGTHS_WDG", &
2737 description="Density of winding paths "// &
2738 "not shorter than the given length", &
2739 repeats=.false., usage="MIN_CYCLE_LENGTHS_WDG <INT> <INT> .. <INT>", &
2740 type_of_var=integer_t, n_var=-1)
2741 CALL section_add_keyword(subsection, keyword)
2742 CALL keyword_release(keyword)
2743 !
2744 CALL keyword_create(keyword, __location__, name="MIN_CYCLE_LENGTHS_NON", &
2745 description="Density of non-winding paths "// &
2746 "not shorter than the given length", &
2747 repeats=.false., usage="MIN_CYCLE_LENGTHS_NON <INT> <INT> .. <INT>", &
2748 type_of_var=integer_t, n_var=-1)
2749 CALL section_add_keyword(subsection, keyword)
2750 CALL keyword_release(keyword)
2751 !
2752 CALL keyword_create(keyword, __location__, name="MIN_CYCLE_LENGTHS_ALL", &
2753 description="Density of all paths "// &
2754 "not shorter than the given length", &
2755 repeats=.false., usage="MIN_CYCLE_LENGTHS_ALL <INT> <INT> .. <INT>", &
2756 type_of_var=integer_t, n_var=-1)
2757 CALL section_add_keyword(subsection, keyword)
2758 CALL keyword_release(keyword)
2759 !
2760 CALL keyword_create(keyword, __location__, name="ATOM_NUMBER", &
2761 description="Atom number density", &
2762 repeats=.false., &
2763 type_of_var=logical_t, &
2764 default_l_val=.true., &
2765 lone_keyword_l_val=.true.)
2766 CALL section_add_keyword(subsection, keyword)
2767 CALL keyword_release(keyword)
2768 !
2769 CALL keyword_create(keyword, __location__, name="PROJECTED_AREA_2", &
2770 description="Projected area squared density, A*A(r)", &
2771 repeats=.false., &
2772 type_of_var=logical_t, &
2773 default_l_val=.false., &
2774 lone_keyword_l_val=.true.)
2775 CALL section_add_keyword(subsection, keyword)
2776 CALL keyword_release(keyword)
2777 !
2778 CALL keyword_create(keyword, __location__, name="WINDING_NUMBER_2", &
2779 description="Winding number squared density, W*W(r)", &
2780 repeats=.false., &
2781 type_of_var=logical_t, &
2782 default_l_val=.false., &
2783 lone_keyword_l_val=.true.)
2784 CALL section_add_keyword(subsection, keyword)
2785 CALL keyword_release(keyword)
2786 !
2787 CALL keyword_create(keyword, __location__, name="WINDING_CYCLE_2", &
2788 description="Winding number squared density, W^2(r)", &
2789 repeats=.false., &
2790 type_of_var=logical_t, &
2791 default_l_val=.false., &
2792 lone_keyword_l_val=.true.)
2793 CALL section_add_keyword(subsection, keyword)
2794 CALL keyword_release(keyword)
2795 !
2796 CALL keyword_create(keyword, __location__, name="MOMENT_OF_INERTIA", &
2797 description="Moment of inertia density", &
2798 repeats=.false., &
2799 type_of_var=logical_t, &
2800 default_l_val=.false., &
2801 lone_keyword_l_val=.true.)
2802 CALL section_add_keyword(subsection, keyword)
2803 CALL keyword_release(keyword)
2804
2805 CALL section_add_subsection(section, subsection)
2806 CALL section_release(subsection)
2807 ! end of subsection RHO
2808
2809 CALL create_coord_section(subsection, "HELIUM")
2810 CALL section_add_subsection(section, subsection)
2811 CALL section_release(subsection)
2812
2813 CALL section_create(subsection, __location__, name="PERM", &
2814 description="Permutation state used for restart", &
2815 n_keywords=1, n_subsections=0, repeats=.false.)
2816 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2817 description="Specify particle index permutation for every "// &
2818 "helium atom", repeats=.true., usage="<INT> <INT> .. <INT>", &
2819 type_of_var=integer_t, n_var=-1)
2820 CALL section_add_keyword(subsection, keyword)
2821 CALL keyword_release(keyword)
2822 CALL section_add_subsection(section, subsection)
2823 CALL section_release(subsection)
2824
2825 CALL section_create(subsection, __location__, name="AVERAGES", &
2826 description="Average properties (used for restarts)", &
2827 n_keywords=7, n_subsections=0, repeats=.false.)
2828 CALL keyword_create(keyword, __location__, name="PROJECTED_AREA", &
2829 description="Projected area vector for all environments", &
2830 repeats=.true., usage="PROJECTED_AREA <REAL> <REAL> .. <REAL>", &
2831 type_of_var=real_t, n_var=-1)
2832 CALL section_add_keyword(subsection, keyword)
2833 CALL keyword_release(keyword)
2834 CALL keyword_create(keyword, __location__, name="PROJECTED_AREA_2", &
2835 description="Projected area vector squared for all environments", &
2836 repeats=.true., usage="PROJECTED_AREA_2 <REAL> <REAL> .. <REAL>", &
2837 type_of_var=real_t, n_var=-1)
2838 CALL section_add_keyword(subsection, keyword)
2839 CALL keyword_release(keyword)
2840 CALL keyword_create(keyword, __location__, name="WINDING_NUMBER_2", &
2841 description="Winding number vector squared for all environments", &
2842 repeats=.true., usage="WINDING_NUMBER_2 <REAL> <REAL> .. <REAL>", &
2843 type_of_var=real_t, n_var=-1)
2844 CALL section_add_keyword(subsection, keyword)
2845 CALL keyword_release(keyword)
2846 CALL keyword_create(keyword, __location__, name="MOMENT_OF_INERTIA", &
2847 description="Moment of inertia vector for all environments", &
2848 repeats=.true., usage="MOMENT_OF_INERTIA <REAL> <REAL> .. <REAL>", &
2849 type_of_var=real_t, n_var=-1)
2850 CALL section_add_keyword(subsection, keyword)
2851 CALL keyword_release(keyword)
2852 CALL keyword_create(keyword, __location__, name="RDF", &
2853 description="Radial distributions averaged over all environments", &
2854 repeats=.true., usage="RDF <REAL> <REAL> .. <REAL>", &
2855 type_of_var=real_t, n_var=-1)
2856 CALL section_add_keyword(subsection, keyword)
2857 CALL keyword_release(keyword)
2858 CALL keyword_create(keyword, __location__, name="RHO", &
2859 description="Spatial distributions averaged over all environments", &
2860 repeats=.true., usage="RHO <REAL> <REAL> .. <REAL>", &
2861 type_of_var=real_t, n_var=-1)
2862 CALL section_add_keyword(subsection, keyword)
2863 CALL keyword_release(keyword)
2864 CALL keyword_create(keyword, __location__, name="IWEIGHT", &
2865 description="Weight for the restarted quantities "// &
2866 "(number of MC steps used to calculate the accumulated averages)", &
2867 repeats=.false., &
2868 default_i_val=0)
2869 CALL section_add_keyword(subsection, keyword)
2870 CALL keyword_release(keyword)
2871 CALL section_add_subsection(section, subsection)
2872 CALL section_release(subsection)
2873
2874 CALL section_create(subsection, __location__, name="FORCE", &
2875 description="Forces exerted by the helium on the solute system"// &
2876 " (used for restarts)", &
2877 n_keywords=1, n_subsections=0, repeats=.false.)
2878 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2879 description="Number of real values should be 3 * "// &
2880 "<num_solute_atoms> * <num_solute_beads>", repeats=.true., &
2881 usage="<REAL> <REAL> .. <REAL>", type_of_var=real_t, &
2882 n_var=-1)
2883 CALL section_add_keyword(subsection, keyword)
2884 CALL keyword_release(keyword)
2885 CALL section_add_subsection(section, subsection)
2886 CALL section_release(subsection)
2887
2888 CALL section_create(subsection, __location__, name="RNG_STATE", &
2889 description="Random number generator state for all processors", &
2890 n_keywords=1, n_subsections=0, repeats=.false.)
2891 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2892 description="Three real arrays of DIMENSION(3,2) times two RNG "// &
2893 "streams - 36 real values per processor", &
2894 repeats=.true., usage="automatically filled, do not edit by hand", &
2895 type_of_var=real_t, n_var=-1)
2896 CALL section_add_keyword(subsection, keyword)
2897 CALL keyword_release(keyword)
2898 CALL section_add_subsection(section, subsection)
2899 CALL section_release(subsection)
2900
2901 CALL section_create(subsection, __location__, name="PRINT", &
2902 description="The section that controls the output of the helium code", &
2903 n_keywords=16, n_subsections=0, repeats=.false.)
2904
2905 ! *************************************************************************
2906 !> Printkeys for properties output
2907 ! *************************************************************************
2908 NULLIFY (print_key)
2909
2910 ! Properties printed at SILENT print level
2911 !
2912
2913 ! Properties printed at LOW print level
2914 !
2915 CALL cp_print_key_section_create(print_key, __location__, "ENERGY", &
2916 description="Controls the output of helium energies"// &
2917 " (averaged over MC step)", &
2918 print_level=low_print_level, common_iter_levels=1)
2919 CALL section_add_subsection(subsection, print_key)
2920 CALL section_release(print_key)
2921 !
2922 CALL cp_print_key_section_create(print_key, __location__, "PROJECTED_AREA_2_AVG", &
2923 description="Controls the output of the average projected area squared vector", &
2924 print_level=low_print_level, common_iter_levels=1)
2925 CALL section_add_subsection(subsection, print_key)
2926 CALL section_release(print_key)
2927 !
2928 CALL cp_print_key_section_create(print_key, __location__, "WINDING_NUMBER_2_AVG", &
2929 description="Controls the output of the average winding number vector squared", &
2930 print_level=low_print_level, common_iter_levels=1)
2931 CALL section_add_subsection(subsection, print_key)
2932 CALL section_release(print_key)
2933 !
2934 CALL cp_print_key_section_create(print_key, __location__, "MOMENT_OF_INERTIA_AVG", &
2935 description="Controls the output of the average moment of inertia vector", &
2936 print_level=low_print_level, common_iter_levels=1)
2937 CALL section_add_subsection(subsection, print_key)
2938 CALL section_release(print_key)
2939
2940 ! Properties printed at MEDIUM print level
2941 !
2942 CALL cp_print_key_section_create(print_key, __location__, "RDF", &
2943 description="Controls the output of helium radial distribution functions", &
2944 print_level=medium_print_level, common_iter_levels=1)
2945 CALL section_add_subsection(subsection, print_key)
2946 CALL section_release(print_key)
2947
2948 CALL cp_print_key_section_create(print_key, __location__, "RHO", &
2949 description="Controls the output of the helium density "// &
2950 "(Gaussian cube file format)", &
2951 each_iter_names=s2a("PINT"), each_iter_values=[100], &
2952 print_level=medium_print_level, common_iter_levels=1, &
2953 add_last=add_last_numeric)
2954 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
2955 description="Specifies the maximum number of backup copies.", &
2956 usage="BACKUP_COPIES {int}", &
2957 default_i_val=1)
2958 CALL section_add_keyword(print_key, keyword)
2959 CALL keyword_release(keyword)
2960 CALL section_add_subsection(subsection, print_key)
2961 CALL section_release(print_key)
2962 !
2963 CALL cp_print_key_section_create(print_key, __location__, "PROJECTED_AREA", &
2964 description="Controls the output of the projected area vector", &
2965 print_level=medium_print_level, common_iter_levels=1)
2966 CALL section_add_subsection(subsection, print_key)
2967 CALL section_release(print_key)
2968 !
2969 CALL cp_print_key_section_create(print_key, __location__, "WINDING_NUMBER", &
2970 description="Controls the output of the winding number vector", &
2971 print_level=medium_print_level, common_iter_levels=1)
2972 CALL section_add_subsection(subsection, print_key)
2973 CALL section_release(print_key)
2974 !
2975 CALL cp_print_key_section_create(print_key, __location__, "MOMENT_OF_INERTIA", &
2976 description="Controls the output of the moment of inertia vector", &
2977 print_level=medium_print_level, common_iter_levels=1)
2978 CALL section_add_subsection(subsection, print_key)
2979 CALL section_release(print_key)
2980 !
2981 CALL cp_print_key_section_create(print_key, __location__, "PLENGTH", &
2982 description="Controls the output of the helium permutation length", &
2983 print_level=medium_print_level, common_iter_levels=1)
2984 CALL section_add_subsection(subsection, print_key)
2985 CALL section_release(print_key)
2986
2987 CALL cp_print_key_section_create(print_key, __location__, "ACTION", &
2988 description="Controls the output of the total helium action", &
2989 print_level=medium_print_level, common_iter_levels=1)
2990 CALL section_add_subsection(subsection, print_key)
2991 CALL section_release(print_key)
2992
2993 ! Properties printed at HIGH print level
2994 !
2995 CALL cp_print_key_section_create(print_key, __location__, "COORDINATES", &
2996 description="Controls the output of helium coordinates", &
2997 print_level=high_print_level, common_iter_levels=1)
2998 CALL keyword_create(keyword, __location__, name="FORMAT", &
2999 description="Output file format for the coordinates", &
3000 usage="FORMAT (PDB|XYZ)", &
3001 default_i_val=fmt_id_pdb, &
3002 enum_c_vals=s2a("PDB", "XYZ"), &
3003 enum_i_vals=[fmt_id_pdb, fmt_id_xyz], &
3004 enum_desc=s2a("Bead coordinates and connectivity is written in PDB format", &
3005 "Only bead coordinates are written in XYZ format"))
3006 CALL section_add_keyword(print_key, keyword)
3007 CALL keyword_release(keyword)
3008 CALL section_add_subsection(subsection, print_key)
3009 CALL section_release(print_key)
3010 !
3011 CALL cp_print_key_section_create(print_key, __location__, "PERM", &
3012 description="Controls the output of the helium permutation state", &
3013 print_level=high_print_level, common_iter_levels=1)
3014 CALL keyword_create(keyword, __location__, name="FORMAT", &
3015 description="Output format for the permutation", &
3016 usage="FORMAT (CYCLE|PLAIN)", &
3017 default_i_val=perm_cycle, &
3018 enum_c_vals=s2a("CYCLE", "PLAIN"), &
3019 enum_i_vals=[perm_cycle, perm_plain], &
3020 enum_desc=s2a( &
3021 "Cycle notation with winding cycles enclosed"// &
3022 " in '[...]' and non-winding ones enclosed in '(...)'", &
3023 "Plain permutation output, i.e. P(1) ... P(N)"))
3024 CALL section_add_keyword(print_key, keyword)
3025 CALL keyword_release(keyword)
3026 CALL section_add_subsection(subsection, print_key)
3027 CALL section_release(print_key)
3028
3029 CALL cp_print_key_section_create(print_key, __location__, "FORCES", &
3030 description="Controls the output of the helium forces on the solute", &
3031 print_level=high_print_level, common_iter_levels=1)
3032 CALL section_add_subsection(subsection, print_key)
3033 CALL section_release(print_key)
3034
3035 ! Properties printed at DEBUG print level
3036 !
3037 CALL cp_print_key_section_create(print_key, __location__, "ACCEPTS", &
3038 description="Controls the output of the helium acceptance data", &
3039 print_level=debug_print_level, common_iter_levels=1)
3040 CALL section_add_subsection(subsection, print_key)
3041 CALL section_release(print_key)
3042 !
3043 CALL cp_print_key_section_create(print_key, __location__, "FORCES_INST", &
3044 description="Controls the output of the instantaneous helium forces on the solute", &
3045 print_level=debug_print_level, common_iter_levels=1)
3046 CALL section_add_subsection(subsection, print_key)
3047 CALL section_release(print_key)
3048
3049 CALL section_add_subsection(section, subsection)
3050 CALL section_release(subsection)
3051
3052 RETURN
3053 END SUBROUTINE create_helium_section
3054
3055END MODULE input_cp2k_motion
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::kapil2016
integer, save, public kapil2016
Definition bibliography.F:36
bibliography::ceriotti2012
integer, save, public ceriotti2012
Definition bibliography.F:36
bibliography::lindh1995
integer, save, public lindh1995
Definition bibliography.F:36
bibliography::henkelman1999
integer, save, public henkelman1999
Definition bibliography.F:36
bibliography::ceriotti2010
integer, save, public ceriotti2010
Definition bibliography.F:36
bibliography::henkelman2014
integer, save, public henkelman2014
Definition bibliography.F:36
bibliography::byrd1995
integer, save, public byrd1995
Definition bibliography.F:36
bibliography::brieuc2016
integer, save, public brieuc2016
Definition bibliography.F:36
bibliography::ceriotti2014
integer, save, public ceriotti2014
Definition bibliography.F:36
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1222
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::propagator_cmd
integer, parameter, public propagator_cmd
Definition input_constants.F:325
input_constants::helium_solute_intpot_mwater
integer, parameter, public helium_solute_intpot_mwater
Definition input_constants.F:343
input_constants::do_mc_virial
integer, parameter, public do_mc_virial
Definition input_constants.F:470
input_constants::fix_xz
integer, parameter, public fix_xz
Definition input_constants.F:1334
input_constants::helium_forces_average
integer, parameter, public helium_forces_average
Definition input_constants.F:351
input_constants::do_mc_gemc_nvt
integer, parameter, public do_mc_gemc_nvt
Definition input_constants.F:470
input_constants::helium_mdist_exponential
integer, parameter, public helium_mdist_exponential
Definition input_constants.F:372
input_constants::debug_lbfgs
integer, parameter, public debug_lbfgs
Definition input_constants.F:587
input_constants::helium_sampling_ceperley
integer, parameter, public helium_sampling_ceperley
Definition input_constants.F:368
input_constants::ls_3pnt
integer, parameter, public ls_3pnt
Definition input_constants.F:537
input_constants::helium_cell_shape_octahedron
integer, parameter, public helium_cell_shape_octahedron
Definition input_constants.F:338
input_constants::bfgs_direct
integer, parameter, public bfgs_direct
Definition input_constants.F:569
input_constants::dimer_init_random
integer, parameter, public dimer_init_random
Definition input_constants.F:579
input_constants::default_minimization_method_id
integer, parameter, public default_minimization_method_id
Definition input_constants.F:571
input_constants::low_lbfgs
integer, parameter, public low_lbfgs
Definition input_constants.F:587
input_constants::helium_solute_intpot_none
integer, parameter, public helium_solute_intpot_none
Definition input_constants.F:343
input_constants::high_lbfgs
integer, parameter, public high_lbfgs
Definition input_constants.F:587
input_constants::perm_cycle
integer, parameter, public perm_cycle
Definition input_constants.F:379
input_constants::propagator_rpmd
integer, parameter, public propagator_rpmd
Definition input_constants.F:325
input_constants::integrate_exact
integer, parameter, public integrate_exact
Definition input_constants.F:330
input_constants::default_ts_method_id
integer, parameter, public default_ts_method_id
Definition input_constants.F:571
input_constants::medium_lbfgs
integer, parameter, public medium_lbfgs
Definition input_constants.F:587
input_constants::default_lbfgs_method_id
integer, parameter, public default_lbfgs_method_id
Definition input_constants.F:565
input_constants::dimer_init_molden
integer, parameter, public dimer_init_molden
Definition input_constants.F:579
input_constants::perm_plain
integer, parameter, public perm_plain
Definition input_constants.F:379
input_constants::helium_forces_last
integer, parameter, public helium_forces_last
Definition input_constants.F:351
input_constants::helium_mdist_gaussian
integer, parameter, public helium_mdist_gaussian
Definition input_constants.F:372
input_constants::fix_y
integer, parameter, public fix_y
Definition input_constants.F:1334
input_constants::fix_none
integer, parameter, public fix_none
Definition input_constants.F:1334
input_constants::bfgs_inverse
integer, parameter, public bfgs_inverse
Definition input_constants.F:569
input_constants::helium_mdist_quadratic
integer, parameter, public helium_mdist_quadratic
Definition input_constants.F:372
input_constants::helium_mdist_uniform
integer, parameter, public helium_mdist_uniform
Definition input_constants.F:372
input_constants::fix_z
integer, parameter, public fix_z
Definition input_constants.F:1334
input_constants::default_bfgs_method_id
integer, parameter, public default_bfgs_method_id
Definition input_constants.F:565
input_constants::default_cg_method_id
integer, parameter, public default_cg_method_id
Definition input_constants.F:565
input_constants::default_dimer_method_id
integer, parameter, public default_dimer_method_id
Definition input_constants.F:576
input_constants::transformation_stage
integer, parameter, public transformation_stage
Definition input_constants.F:321
input_constants::helium_sampling_worm
integer, parameter, public helium_sampling_worm
Definition input_constants.F:368
input_constants::matrix_init_cholesky
integer, parameter, public matrix_init_cholesky
Definition input_constants.F:334
input_constants::silent_lbfgs
integer, parameter, public silent_lbfgs
Definition input_constants.F:587
input_constants::ls_2pnt
integer, parameter, public ls_2pnt
Definition input_constants.F:537
input_constants::ls_none
integer, parameter, public ls_none
Definition input_constants.F:537
input_constants::integrate_numeric
integer, parameter, public integrate_numeric
Definition input_constants.F:330
input_constants::ls_fit
integer, parameter, public ls_fit
Definition input_constants.F:537
input_constants::helium_mdist_singlev
integer, parameter, public helium_mdist_singlev
Definition input_constants.F:372
input_constants::ls_gold
integer, parameter, public ls_gold
Definition input_constants.F:537
input_constants::propagator_pimd
integer, parameter, public propagator_pimd
Definition input_constants.F:325
input_constants::do_mc_gemc_npt
integer, parameter, public do_mc_gemc_npt
Definition input_constants.F:470
input_constants::helium_cell_shape_cube
integer, parameter, public helium_cell_shape_cube
Definition input_constants.F:338
input_constants::fmt_id_pdb
integer, parameter, public fmt_id_pdb
Definition input_constants.F:403
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:164
input_constants::matrix_init_diagonal
integer, parameter, public matrix_init_diagonal
Definition input_constants.F:334
input_constants::fix_xy
integer, parameter, public fix_xy
Definition input_constants.F:1334
input_constants::do_mc_traditional
integer, parameter, public do_mc_traditional
Definition input_constants.F:470
input_constants::transformation_normal
integer, parameter, public transformation_normal
Definition input_constants.F:321
input_constants::helium_mdist_linear
integer, parameter, public helium_mdist_linear
Definition input_constants.F:372
input_constants::helium_solute_intpot_nnp
integer, parameter, public helium_solute_intpot_nnp
Definition input_constants.F:343
input_constants::propagator_bcmd
integer, parameter, public propagator_bcmd
Definition input_constants.F:325
input_constants::fix_yz
integer, parameter, public fix_yz
Definition input_constants.F:1334
input_constants::fix_x
integer, parameter, public fix_x
Definition input_constants.F:1334
input_constants::fmt_id_xyz
integer, parameter, public fmt_id_xyz
Definition input_constants.F:403
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:164
input_cp2k_constraints
Definition input_cp2k_constraints.F:15
input_cp2k_constraints::create_constraint_section
subroutine, public create_constraint_section(section)
Create the constraint section. This section is useful to impose constraints.
Definition input_cp2k_constraints.F:61
input_cp2k_free_energy
Definition input_cp2k_free_energy.F:13
input_cp2k_free_energy::create_fe_section
subroutine, public create_fe_section(section)
creates the free energy section
Definition input_cp2k_free_energy.F:58
input_cp2k_md
Definition input_cp2k_md.F:14
input_cp2k_md::create_md_section
subroutine, public create_md_section(section)
...
Definition input_cp2k_md.F:75
input_cp2k_motion_print
Definition input_cp2k_motion_print.F:13
input_cp2k_motion_print::add_format_keyword
subroutine, public add_format_keyword(keyword, section, pos, description)
creates the FORMAT keyword
Definition input_cp2k_motion_print.F:308
input_cp2k_motion_print::create_motion_print_section
subroutine, public create_motion_print_section(section)
creates the motionprint section
Definition input_cp2k_motion_print.F:53
input_cp2k_motion
Definition input_cp2k_motion.F:14
input_cp2k_motion::create_motion_section
subroutine, public create_motion_section(section)
creates the motion section
Definition input_cp2k_motion.F:90
input_cp2k_neb
Definition input_cp2k_neb.F:14
input_cp2k_neb::create_band_section
subroutine, public create_band_section(section)
creates the section for a BAND run
Definition input_cp2k_neb.F:60
input_cp2k_subsys
builds the subsystem section of the input
Definition input_cp2k_subsys.F:14
input_cp2k_subsys::create_rng_section
subroutine, public create_rng_section(section)
Creates the random number restart section.
Definition input_cp2k_subsys.F:299
input_cp2k_thermostats
Definition input_cp2k_thermostats.F:13
input_cp2k_thermostats::create_gle_section
subroutine, public create_gle_section(section)
...
Definition input_cp2k_thermostats.F:476
input_cp2k_tmc
Definition input_cp2k_tmc.F:13
input_cp2k_tmc::create_tmc_section
subroutine, public create_tmc_section(section)
creates the TreeMonteCarlo subsection
Definition input_cp2k_tmc.F:48
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:448
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:514
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:570
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition input_val_types.F:41
input_val_types::logical_t
integer, parameter, public logical_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition string_utilities.F:29
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102