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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 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, and the stress tensor. "// &
878 "It works for supercell. It does not affect/reduce computational cost. "// &
879 "Use EPS_SYMMETRY to adjust the detection threshold.", &
880 usage="KEEP_SPACE_GROUP .TRUE.", &
881 default_l_val=.false., lone_keyword_l_val=.true., repeats=.false.)
882 CALL section_add_keyword(section, keyword)
883 CALL keyword_release(keyword)
884
885 ! collects keywords related to Space Group Symmetry analysis
886 CALL keyword_create( &
887 keyword, __location__, name="SHOW_SPACE_GROUP", &
888 description="Detect and show space group of the system after optimization. "// &
889 "It works for supercell. It does not affect/reduce computational cost. "// &
890 "Use EPS_SYMMETRY to adjust the detection threshold.", &
891 usage="SHOW_SPACE_GROUP .TRUE.", &
892 default_l_val=.false., lone_keyword_l_val=.true., repeats=.false.)
893 CALL section_add_keyword(section, keyword)
894 CALL keyword_release(keyword)
895
896 ! collects keywords related to precision for finding the space group
897 CALL keyword_create( &
898 keyword, __location__, name="EPS_SYMMETRY", &
899 description="Accuracy for space group determination. EPS_SYMMETRY is dimensionless. "// &
900 "Roughly speaking, two scaled (fractional) atomic positions v1, v2 are considered identical if |v1 - v2| < EPS_SYMMETRY. ", &
901 usage="EPS_SYMMETRY {REAL}", &
902 default_r_val=1.e-4_dp, repeats=.false.)
903 CALL section_add_keyword(section, keyword)
904 CALL keyword_release(keyword)
905
906 ! collects keywords related to reduction of symmetry due to an external field
907 CALL keyword_create( &
908 keyword, __location__, name="SYMM_REDUCTION", &
909 description="Direction of the external static electric field. "// &
910 "Some symmetry operations are not compatible with the direction of an electric field. "// &
911 "These operations are used when enforcing the space group.", &
912 usage="SYMM_REDUCTION 0.0 0.0 0.0", &
913 repeats=.false., n_var=3, &
914 type_of_var=real_t, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
915 CALL section_add_keyword(section, keyword)
916 CALL keyword_release(keyword)
917
918 ! collects keywords related to ranges of atoms to symmetrize
919 CALL keyword_create( &
920 keyword, __location__, name="SYMM_EXCLUDE_RANGE", &
921 description="Range of atoms to exclude from space group symmetry. "// &
922 "These atoms are excluded from both identification and enforcement. "// &
923 "This keyword can be repeated.", &
924 repeats=.true., usage="SYMM_EXCLUDE_RANGE {Int} {Int}", type_of_var=integer_t, n_var=2)
925 CALL section_add_keyword(section, keyword)
926 CALL keyword_release(keyword)
927
928 CALL keyword_create( &
929 keyword, __location__, name="SPGR_PRINT_ATOMS", &
930 description="Print equivalent atoms list for each space group symmetry operation.", &
931 default_l_val=.false., lone_keyword_l_val=.true.)
932 CALL section_add_keyword(section, keyword)
933 CALL keyword_release(keyword)
934
935 CALL create_lbfgs_section(subsection)
936 CALL section_add_subsection(section, subsection)
937 CALL section_release(subsection)
938
939 CALL create_cg_section(subsection)
940 CALL section_add_subsection(section, subsection)
941 CALL section_release(subsection)
942
943 CALL create_bfgs_section(subsection, use_model_hessian)
944 CALL section_add_subsection(section, subsection)
945 CALL section_release(subsection)
946
947 IF (.NOT. just_optimizers) THEN
948 ! Transition states section
949 CALL create_ts_section(subsection)
950 CALL section_add_subsection(section, subsection)
951 CALL section_release(subsection)
952
953 ! Create the PRINT subsection
954 NULLIFY (subsection)
955 CALL section_create(subsection, __location__, name="PRINT", &
956 description="Controls the printing properties during a geometry optimization run", &
957 n_keywords=0, n_subsections=1, repeats=.true.)
958 NULLIFY (print_key)
959 CALL cp_print_key_section_create( &
960 print_key, __location__, "program_run_info", &
961 description="Controls the printing of basic information during the Geometry Optimization", &
962 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
963 CALL section_add_subsection(subsection, print_key)
964 CALL section_release(print_key)
965 CALL section_add_subsection(section, subsection)
966 CALL section_release(subsection)
967 END IF
968
969 END SUBROUTINE create_geoopt_section
970
971! **************************************************************************************************
972!> \brief creates the section for the shell-core optimization
973!> \param section the section to be created
974!> \author Caino
975! **************************************************************************************************
976 SUBROUTINE create_shellcore_opt_section(section)
977 TYPE(section_type), POINTER :: section
978
979 TYPE(section_type), POINTER :: print_key, subsection
980
981 CALL create_geoopt_section( &
982 section, __location__, label="SHELL_OPT", &
983 description="This section sets the environment for the optimization of the shell-core distances"// &
984 " that might turn to be necessary along a MD run using a shell-model potential."// &
985 " The optimization procedure is activated when at least one of the shell-core"// &
986 " pairs becomes too elongated, i.e. when the assumption of point dipole is not longer valid.", &
987 just_optimizers=.true., &
988 use_model_hessian=.false.)
989
990 NULLIFY (print_key, subsection)
991
992 ! Create the PRINT subsection
993 NULLIFY (subsection)
994 CALL section_create(subsection, __location__, name="PRINT", &
995 description="Controls the printing properties during a shell-core optimization procedure", &
996 n_keywords=0, n_subsections=1, repeats=.true.)
997 NULLIFY (print_key)
998 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
999 description="Controls the printing of basic information during the Optimization", &
1000 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1001 CALL section_add_subsection(subsection, print_key)
1002 CALL section_release(print_key)
1003 CALL section_add_subsection(section, subsection)
1004 CALL section_release(subsection)
1005
1006 END SUBROUTINE create_shellcore_opt_section
1007
1008! **************************************************************************************************
1009!> \brief creates the section for the cell optimization
1010!> \param section the section to be created
1011!> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
1012! **************************************************************************************************
1013 SUBROUTINE create_cell_opt_section(section)
1014 TYPE(section_type), POINTER :: section
1015
1016 TYPE(keyword_type), POINTER :: keyword
1017 TYPE(section_type), POINTER :: print_key, subsection
1018
1019 CALL create_geoopt_section(section, __location__, label="CELL_OPT", &
1020 description="This section sets the environment for the optimization "// &
1021 "of the simulation cell. As is noted in FORCE_EVAL/SUBSYS/CELL, the "// &
1022 "program convention is that the first cell vector A lies along the "// &
1023 "X-axis and the second cell vector B is in the XY plane, such that "// &
1024 "the cell vector matrix is a lower triangle. There is no complete, "// &
1025 "official algorithm support and/or tests for updating the three "// &
1026 "upper triangular components during a cell optimization; please "// &
1027 "prepare input accordingly with these three components precisely 0 "// &
1028 "even for cases like the primitive rhombohedral cell of the FCC lattice.", &
1029 just_optimizers=.true., use_model_hessian=.false.)
1030
1031 NULLIFY (keyword, print_key, subsection)
1032 CALL keyword_create( &
1033 keyword, __location__, name="TYPE", removed=.true., description="", &
1034 deprecation_notice="The keyword MOTION/CELL_OPT/TYPE has been removed because "// &
1035 "cell optimizations now always use DIRECT_CELL_OPT.", &
1036 enum_c_vals=s2a("DIRECT_CELL_OPT", "GEO_OPT", "MD"), &
1037 enum_i_vals=[1, 2, 3], default_i_val=1)
1038 CALL section_add_keyword(section, keyword)
1039 CALL keyword_release(keyword)
1040
1041 CALL keyword_create( &
1042 keyword, __location__, name="EXTERNAL_PRESSURE", &
1043 description="Specifies the external pressure (1 value or the full 9 components of the pressure tensor) "// &
1044 "applied during the cell optimization.", &
1045 usage="EXTERNAL_PRESSURE {REAL} .. {REAL}", unit_str="bar", &
1046 default_r_vals=[cp_unit_to_cp2k(100.0_dp, "bar"), 0.0_dp, 0.0_dp, &
1047 0.0_dp, cp_unit_to_cp2k(100.0_dp, "bar"), 0.0_dp, &
1048 0.0_dp, 0.0_dp, cp_unit_to_cp2k(100.0_dp, "bar")], n_var=-1)
1049 CALL section_add_keyword(section, keyword)
1050 CALL keyword_release(keyword)
1051
1052 CALL keyword_create(keyword, __location__, name="KEEP_VOLUME", &
1053 description="Keep the volume of the cell constant during cell optimization. "// &
1054 "This is implemented by comparing the cell volumes and scaling the new "// &
1055 "cell vectors just before updating the cell information, and can be "// &
1056 "used together with KEEP_ANGLES or KEEP_SYMMETRY.", &
1057 usage="KEEP_VOLUME TRUE", default_l_val=.false., lone_keyword_l_val=.true.)
1058 CALL section_add_keyword(section, keyword)
1059 CALL keyword_release(keyword)
1060
1061 CALL keyword_create(keyword, __location__, name="KEEP_ANGLES", &
1062 description="Keep angles between the cell vectors constant, but "// &
1063 "allow the lengths of the cell vectors to change independently "// &
1064 "during cell optimization. This is implemented by projecting out "// &
1065 "the components of angles in the cell gradient before the cell "// &
1066 "is updated. Albeit general, this is most useful for triclinic "// &
1067 "cells; to enforce higher symmetry, see KEEP_SYMMETRY.", &
1068 usage="KEEP_ANGLES TRUE", default_l_val=.false., lone_keyword_l_val=.true.)
1069 CALL section_add_keyword(section, keyword)
1070 CALL keyword_release(keyword)
1071
1072 CALL keyword_create(keyword, __location__, name="KEEP_SYMMETRY", &
1073 description="Keep the requested initial cell symmetry as specified "// &
1074 "in the FORCE_EVAL/SUBSYS/CELL section during cell optimization. "// &
1075 "This is implemented by removing symmetry-breaking components and "// &
1076 "taking averages of components if necessary in the cell gradient "// &
1077 "before the cell is updated. To enforce the space group (which "// &
1078 "requires spglib package), see KEEP_SPACE_GROUP.", &
1079 usage="KEEP_SYMMETRY TRUE", default_l_val=.false., lone_keyword_l_val=.true.)
1080 CALL section_add_keyword(section, keyword)
1081 CALL keyword_release(keyword)
1082
1083 CALL keyword_create( &
1084 keyword, __location__, name="CONSTRAINT", &
1085 description="Imposes a constraint on the pressure tensor by fixing the specified cell components.", &
1086 usage="CONSTRAINT (none|x|y|z|xy|xz|yz)", &
1087 enum_desc=s2a("Fix nothing", &
1088 "Fix only x component", &
1089 "Fix only y component", &
1090 "Fix only z component", &
1091 "Fix x and y component", &
1092 "Fix x and z component", &
1093 "Fix y and z component"), &
1094 enum_c_vals=s2a("NONE", "X", "Y", "Z", "XY", "XZ", "YZ"), &
1095 enum_i_vals=[fix_none, fix_x, fix_y, fix_z, fix_xy, fix_xz, fix_yz], &
1096 default_i_val=fix_none)
1097 CALL section_add_keyword(section, keyword)
1098 CALL keyword_release(keyword)
1099
1100 CALL keyword_create(keyword, __location__, name="PRESSURE_TOLERANCE", &
1101 description="Specifies the Pressure tolerance (compared to the external pressure) to achieve "// &
1102 "during the cell optimization.", &
1103 usage="PRESSURE_TOLERANCE {REAL}", unit_str="bar", &
1104 default_r_val=cp_unit_to_cp2k(100.0_dp, "bar"))
1105 CALL section_add_keyword(section, keyword)
1106 CALL keyword_release(keyword)
1107
1108 ! Create the PRINT subsection
1109 NULLIFY (subsection)
1110 CALL section_create(subsection, __location__, name="PRINT", &
1111 description="Controls the printing properties during a geometry optimization run", &
1112 n_keywords=0, n_subsections=1, repeats=.true.)
1113 NULLIFY (print_key)
1114 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
1115 description="Controls the printing of basic information during the Geometry Optimization", &
1116 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1117 CALL section_add_subsection(subsection, print_key)
1118 CALL section_release(print_key)
1119 CALL cp_print_key_section_create(print_key, __location__, "cell", &
1120 description="Controls the printing of the cell eveytime a calculation using a new cell is started.", &
1121 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__", &
1122 unit_str="angstrom")
1123 CALL section_add_subsection(subsection, print_key)
1124 CALL section_release(print_key)
1125 CALL section_add_subsection(section, subsection)
1126 CALL section_release(subsection)
1127
1128 END SUBROUTINE create_cell_opt_section
1129
1130! **************************************************************************************************
1131!> \brief creates the section for tuning transition states search
1132!> \param section the section to be created
1133!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1134! **************************************************************************************************
1135 SUBROUTINE create_ts_section(section)
1136 TYPE(section_type), POINTER :: section
1137
1138 TYPE(keyword_type), POINTER :: keyword
1139 TYPE(section_type), POINTER :: print_key, subsection, subsection2, &
1140 subsection3
1141
1142! Create the Transition State subsection
1143
1144 NULLIFY (section, keyword, subsection, subsection2)
1145 CALL section_create(section, __location__, name="TRANSITION_STATE", &
1146 description="Specifies parameters to perform a transition state search", &
1147 n_keywords=0, n_subsections=1, repeats=.false.)
1148
1149 CALL keyword_create(keyword, __location__, name="METHOD", &
1150 description="Specify which kind of method to use for locating transition states", &
1151 citations=[henkelman1999], &
1152 usage="METHOD (DIMER)", &
1153 enum_c_vals=s2a("DIMER"), &
1154 enum_desc=s2a("Uses the dimer method to optimize transition states."), &
1155 enum_i_vals=[default_dimer_method_id], &
1156 default_i_val=default_dimer_method_id)
1157 CALL section_add_keyword(section, keyword)
1158 CALL keyword_release(keyword)
1159
1160 CALL section_create(subsection, __location__, name="DIMER", &
1161 description="Specifies parameters for Dimer Method", &
1162 n_keywords=0, n_subsections=1, repeats=.false.)
1163
1164 CALL keyword_create(keyword, __location__, name="DR", &
1165 description="This keyword sets the value for the DR parameter.", &
1166 usage="DR {real}", unit_str='angstrom', &
1167 default_r_val=cp_unit_to_cp2k(0.01_dp, "angstrom"))
1168 CALL section_add_keyword(subsection, keyword)
1169 CALL keyword_release(keyword)
1170
1171 CALL keyword_create(keyword, __location__, name="INITIALIZATION_METHOD", &
1172 description="Specify the initialization method of the dimer vector, "// &
1173 "which is crucial for converging to the desired transition state. "// &
1174 "If the DIMER_VECTOR section is defined explicitly, it will always "// &
1175 "be parsed directly (e.g. in restart files); INITIALIZATION_METHOD "// &
1176 "is only effective if the DIMER_VECTOR section is not explicit.", &
1177 usage="INITIALIZATION_METHOD (RANDOM|MOLDEN)", &
1178 enum_desc=s2a("Generate the initial dimer vector randomly. This is "// &
1179 "the default for backwards compatibility; in practice "// &
1180 "it may distort the structure and slow down convergence.", &
1181 "Generate the initial dimer vector from one or more "// &
1182 "vibrational normal modes as read from a MOLDEN file "// &
1183 "produced by `VIBRATIONAL_ANALYSIS%PRINT%MOLDEN_VIB` "// &
1184 "in a vibrational analysis task. Requires setting up "// &
1185 "keywords `VIB_MOLDEN_NAME`, `VIB_INDEX` and `VIB_WEIGHT`."), &
1186 enum_c_vals=s2a("RANDOM", "MOLDEN"), &
1187 enum_i_vals=[dimer_init_random, dimer_init_molden], &
1188 default_i_val=dimer_init_random)
1189 CALL section_add_keyword(subsection, keyword)
1190 CALL keyword_release(keyword)
1191
1192 CALL keyword_create(keyword, __location__, name="VIB_MOLDEN_NAME", &
1193 description="The external molden file containing vibrational "// &
1194 "normal modes for `INITIALIZATION_METHOD MOLDEN`.", &
1195 usage="VIB_MOLDEN_NAME <CHARACTER>", type_of_var=lchar_t)
1196 CALL section_add_keyword(subsection, keyword)
1197 CALL keyword_release(keyword)
1198
1199 CALL keyword_create(keyword, __location__, name="VIB_INDEX", &
1200 description="The index of one or more vibrational normal modes "// &
1201 "from the file whose linear combination will form the initial "// &
1202 "dimer vector.", &
1203 usage="VIB_INDEX {integer} {integer} .. {integer}", repeats=.true., &
1204 n_var=-1, default_i_vals=[1], type_of_var=integer_t)
1205 CALL section_add_keyword(subsection, keyword)
1206 CALL keyword_release(keyword)
1207
1208 CALL keyword_create(keyword, __location__, name="VIB_WEIGHT", &
1209 description="The weight of one or more vibrational normal modes "// &
1210 "from the file whose linear combination will form the initial "// &
1211 "dimer vector.", &
1212 usage="VIB_WEIGHT {real} {real} .. {real}", repeats=.true., &
1213 n_var=-1, default_r_vals=[1.0_dp], type_of_var=real_t)
1214 CALL section_add_keyword(subsection, keyword)
1215 CALL keyword_release(keyword)
1216
1217 CALL keyword_create(keyword, __location__, name="INTERPOLATE_GRADIENT", &
1218 description="This keyword controls the interpolation of the gradient whenever possible"// &
1219 " during the optimization of the Dimer. The use of this keywords saves 1 evaluation"// &
1220 " of energy/forces.", usage="INTERPOLATE_GRADIENT {logical}", default_l_val=.true., &
1221 lone_keyword_l_val=.true.)
1222 CALL section_add_keyword(subsection, keyword)
1223 CALL keyword_release(keyword)
1224
1225 CALL keyword_create(keyword, __location__, name="ANGLE_TOLERANCE", &
1226 description="This keyword sets the value of the tolerance angle for the line search"// &
1227 " performed to optimize the orientation of the dimer.", &
1228 usage="ANGLE_TOLERANCE {real}", unit_str='rad', &
1229 default_r_val=cp_unit_to_cp2k(5.0_dp, "deg"))
1230 CALL section_add_keyword(subsection, keyword)
1231 CALL keyword_release(keyword)
1232
1233 CALL keyword_create(keyword, __location__, name="K-DIMER", &
1234 description="This keyword activates the constrained k-dimer translation"// &
1235 " J. Chem. Phys. 141, 164111 (2014).", &
1236 citations=[henkelman2014], &
1237 usage="K-DIMER {logica}", &
1238 default_l_val=.false., &
1239 lone_keyword_l_val=.false.)
1240 CALL section_add_keyword(subsection, keyword)
1241 CALL keyword_release(keyword)
1242
1243 CALL keyword_create(keyword, __location__, name="BETA", &
1244 description="Exponential factor for the switching function used in K-DIMER", &
1245 usage="BETA {real}", &
1246 default_r_val=5.0_dp, &
1247 lone_keyword_r_val=5.0_dp)
1248 CALL section_add_keyword(subsection, keyword)
1249 CALL keyword_release(keyword)
1250
1251 CALL create_geoopt_section( &
1252 subsection2, __location__, label="ROT_OPT", &
1253 description="This section sets the environment for the optimization of the rotation of the Dimer.", &
1254 just_optimizers=.true., &
1255 use_model_hessian=.false.)
1256 NULLIFY (subsection3)
1257 CALL section_create(subsection3, __location__, name="PRINT", &
1258 description="Controls the printing properties during the dimer rotation optimization run", &
1259 n_keywords=0, n_subsections=1, repeats=.true.)
1260 NULLIFY (print_key)
1261
1262 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1263 description="Controls the printing of basic information during the Geometry Optimization", &
1264 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1265 CALL section_add_subsection(subsection3, print_key)
1266 CALL section_release(print_key)
1267
1268 CALL cp_print_key_section_create(print_key, __location__, "ROTATIONAL_INFO", &
1269 description="Controls the printing basic info during the cleaning of the "// &
1270 "rotational degrees of freedom.", print_level=low_print_level, &
1271 add_last=add_last_numeric, filename="__STD_OUT__")
1272 CALL keyword_create(keyword, __location__, name="COORDINATES", &
1273 description="Prints atomic coordinates after rotation", &
1274 default_l_val=.false., lone_keyword_l_val=.true.)
1275 CALL section_add_keyword(print_key, keyword)
1276 CALL keyword_release(keyword)
1277 CALL section_add_subsection(subsection3, print_key)
1278 CALL section_release(print_key)
1279
1280 CALL section_add_subsection(subsection2, subsection3)
1281 CALL section_release(subsection3)
1282 CALL section_add_subsection(subsection, subsection2)
1283 CALL section_release(subsection2)
1284
1285 CALL section_create(subsection2, __location__, name="DIMER_VECTOR", &
1286 description="Specifies the initial dimer vector. This "// &
1287 "section overrides INITIALIZATION_METHOD, and will be "// &
1288 "updated on each step for producing the restart files.", &
1289 n_keywords=0, n_subsections=1, repeats=.false.)
1290 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1291 description="Specify on each line the components of the dimer vector.", repeats=.true., &
1292 usage="{Real} {Real} {Real}", type_of_var=real_t, n_var=-1)
1293 CALL section_add_keyword(subsection2, keyword)
1294 CALL keyword_release(keyword)
1295 CALL section_add_subsection(subsection, subsection2)
1296 CALL section_release(subsection2)
1297
1298 CALL section_add_subsection(section, subsection)
1299 CALL section_release(subsection)
1300
1301 END SUBROUTINE create_ts_section
1302
1303! **************************************************************************************************
1304!> \brief creates the BFGS section
1305!> \param section the section to be created
1306!> \param use_model_hessian ...
1307!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1308! **************************************************************************************************
1309 SUBROUTINE create_bfgs_section(section, use_model_hessian)
1310 TYPE(section_type), POINTER :: section
1311 LOGICAL, INTENT(IN) :: use_model_hessian
1312
1313 TYPE(keyword_type), POINTER :: keyword
1314 TYPE(section_type), POINTER :: print_key
1315
1316! create the BFGS subsection
1317
1318 NULLIFY (section, keyword, print_key)
1319 CALL section_create(section, __location__, name="BFGS", &
1320 description="Provides parameters to tune the BFGS optimization", &
1321 n_keywords=0, n_subsections=1, repeats=.false.)
1322
1323 CALL keyword_create(keyword, __location__, name="TRUST_RADIUS", &
1324 description="Trust radius used in BFGS. Previously set to 0.1. "// &
1325 "Large values can lead to instabilities", &
1326 usage="TRUST_RADIUS {real}", unit_str='angstrom', &
1327 default_r_val=cp_unit_to_cp2k(0.25_dp, "angstrom"))
1328 CALL section_add_keyword(section, keyword)
1329 CALL keyword_release(keyword)
1330
1331 CALL keyword_create(keyword, __location__, name="USE_MODEL_HESSIAN", &
1332 description="Uses a model Hessian as initial guess instead of a unit matrix."// &
1333 " Should lead in general to improved convergence might be switched off for exotic cases", &
1334 usage="USE_MODEL_HESSIAN", &
1335 citations=[lindh1995], &
1336 default_l_val=use_model_hessian, lone_keyword_l_val=.true.)
1337 CALL section_add_keyword(section, keyword)
1338 CALL keyword_release(keyword)
1339
1340 CALL keyword_create(keyword, __location__, name="USE_RAT_FUN_OPT", &
1341 description="Includes a rational function optimization to determine the step."// &
1342 " Previously default but did not improve convergence in many cases", &
1343 usage="USE_RAT_FUN_OPT", &
1344 default_l_val=.false., lone_keyword_l_val=.true.)
1345 CALL section_add_keyword(section, keyword)
1346 CALL keyword_release(keyword)
1347
1348 CALL keyword_create(keyword, __location__, name="RESTART_HESSIAN", &
1349 description="Controls the reading of the initial Hessian from file.", &
1350 usage="RESTART_HESSIAN", &
1351 default_l_val=.false., lone_keyword_l_val=.true.)
1352 CALL section_add_keyword(section, keyword)
1353 CALL keyword_release(keyword)
1354
1355 CALL keyword_create(keyword, __location__, name="RESTART_FILE_NAME", &
1356 description="Specifies the name of the file used to read the initial Hessian.", &
1357 usage="RESTART_FILE_NAME {filename}", &
1358 default_lc_val="")
1359 CALL section_add_keyword(section, keyword)
1360 CALL keyword_release(keyword)
1361
1362 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1363 description="Controls the printing of Hessian Restart file", &
1364 print_level=low_print_level, add_last=add_last_numeric, filename="BFGS", &
1365 common_iter_levels=2)
1366 CALL section_add_subsection(section, print_key)
1367 CALL section_release(print_key)
1368
1369 END SUBROUTINE create_bfgs_section
1370
1371! **************************************************************************************************
1372!> \brief creates the CG section
1373!> \param section the section to be created
1374!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1375! **************************************************************************************************
1376 SUBROUTINE create_cg_section(section)
1377 TYPE(section_type), POINTER :: section
1378
1379 TYPE(keyword_type), POINTER :: keyword
1380 TYPE(section_type), POINTER :: subsection, subsubsection
1381
1382! create the CG subsection
1383
1384 NULLIFY (section, subsection, subsubsection, keyword)
1385 CALL section_create(section, __location__, name="CG", &
1386 description="Provides parameters to tune the conjugate gradient optimization", &
1387 n_keywords=0, n_subsections=1, repeats=.false.)
1388
1389 CALL keyword_create(keyword, __location__, name="MAX_STEEP_STEPS", &
1390 description="Maximum number of steepest descent steps before starting the"// &
1391 " conjugate gradients optimization.", &
1392 usage="MAX_STEEP_STEPS {integer}", &
1393 default_i_val=0)
1394 CALL section_add_keyword(section, keyword)
1395 CALL keyword_release(keyword)
1396
1397 CALL keyword_create(keyword, __location__, name="RESTART_LIMIT", &
1398 description="Cosine of the angle between two consecutive searching directions."// &
1399 " If the angle during a CG optimization is less than the one corresponding to"// &
1400 " to the RESTART_LIMIT the CG is reset and one step of steepest descent is"// &
1401 " performed.", &
1402 usage="RESTART_LIMIT {real}", &
1403 default_r_val=0.9_dp)
1404 CALL section_add_keyword(section, keyword)
1405 CALL keyword_release(keyword)
1406
1407 CALL keyword_create(keyword, __location__, name="FLETCHER_REEVES", &
1408 description="Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients", &
1409 usage="FLETCHER_REEVES", &
1410 default_l_val=.false., lone_keyword_l_val=.true.)
1411 CALL section_add_keyword(section, keyword)
1412 CALL keyword_release(keyword)
1413
1414 ! Line Search section
1415 CALL section_create(subsection, __location__, name="LINE_SEARCH", &
1416 description="Provides parameters to tune the line search during the conjugate gradient optimization", &
1417 n_keywords=0, n_subsections=1, repeats=.false.)
1418
1419 CALL keyword_create(keyword, __location__, name="TYPE", &
1420 description="1D line search algorithm to be used with the CG optimizer,"// &
1421 " in increasing order of robustness and cost. ", &
1422 usage="TYPE GOLD", &
1423 default_i_val=ls_gold, &
1424 enum_c_vals=s2a("2PNT", "GOLD", "FIT"), &
1425 enum_desc=s2a("extrapolate based on 2 points", &
1426 "perform 1D golden section search of the minimum (very expensive)", &
1427 "perform 1D fit of a parabola on several evaluation of energy "// &
1428 "(very expensive and more robust vs numerical noise)"), &
1429 enum_i_vals=[ls_2pnt, ls_gold, ls_fit])
1430 CALL section_add_keyword(subsection, keyword)
1431 CALL keyword_release(keyword)
1432
1433 ! 2PNT
1434 NULLIFY (subsubsection)
1435 CALL section_create(subsubsection, __location__, name="2PNT", &
1436 description="Provides parameters to tune the line search for the two point based line search.", &
1437 n_keywords=0, n_subsections=1, repeats=.false.)
1438
1439 CALL keyword_create(keyword, __location__, name="MAX_ALLOWED_STEP", &
1440 description="Max allowed value for the line search step.", &
1441 usage="MAX_ALLOWED_STEP {real}", unit_str="internal_cp2k", &
1442 default_r_val=0.25_dp)
1443 CALL section_add_keyword(subsubsection, keyword)
1444 CALL keyword_release(keyword)
1445
1446 CALL keyword_create( &
1447 keyword, __location__, name="LINMIN_GRAD_ONLY", &
1448 description="Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).", &
1449 usage="LINMIN_GRAD_ONLY T", &
1450 default_l_val=.false., lone_keyword_l_val=.true.)
1451 CALL section_add_keyword(subsubsection, keyword)
1452 CALL keyword_release(keyword)
1453
1454 CALL section_add_subsection(subsection, subsubsection)
1455 CALL section_release(subsubsection)
1456
1457 ! GOLD
1458 NULLIFY (subsubsection)
1459 CALL section_create(subsubsection, __location__, name="GOLD", &
1460 description="Provides parameters to tune the line search for the gold search.", &
1461 n_keywords=0, n_subsections=1, repeats=.false.)
1462
1463 CALL keyword_create(keyword, __location__, name="INITIAL_STEP", &
1464 description="Initial step size used, e.g. for bracketing or minimizers. "// &
1465 "Might need to be reduced for systems with close contacts", &
1466 usage="INITIAL_STEP {real}", unit_str="internal_cp2k", &
1467 default_r_val=0.2_dp)
1468 CALL section_add_keyword(subsubsection, keyword)
1469 CALL keyword_release(keyword)
1470
1471 CALL keyword_create(keyword, __location__, name="BRACK_LIMIT", &
1472 description="Limit in 1D bracketing during line search in Conjugate Gradients Optimization.", &
1473 usage="BRACK_LIMIT {real}", unit_str="internal_cp2k", &
1474 default_r_val=100.0_dp)
1475 CALL section_add_keyword(subsubsection, keyword)
1476 CALL keyword_release(keyword)
1477
1478 CALL keyword_create(keyword, __location__, name="BRENT_TOL", &
1479 description="Tolerance requested during Brent line search in Conjugate Gradients Optimization.", &
1480 usage="BRENT_TOL {real}", unit_str="internal_cp2k", &
1481 default_r_val=0.01_dp)
1482 CALL section_add_keyword(subsubsection, keyword)
1483 CALL keyword_release(keyword)
1484
1485 CALL keyword_create(keyword, __location__, name="BRENT_MAX_ITER", &
1486 description="Maximum number of iterations in brent algorithm "// &
1487 "(used for the line search in Conjugated Gradients Optimization)", &
1488 usage="BRENT_MAX_ITER {integer}", &
1489 default_i_val=100)
1490 CALL section_add_keyword(subsubsection, keyword)
1491 CALL keyword_release(keyword)
1492 CALL section_add_subsection(subsection, subsubsection)
1493 CALL section_release(subsubsection)
1494
1495 CALL section_add_subsection(section, subsection)
1496 CALL section_release(subsection)
1497 END SUBROUTINE create_cg_section
1498
1499! **************************************************************************************************
1500!> \brief creates the LBFGS section
1501!> \param section the section to be created
1502!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1503! **************************************************************************************************
1504 SUBROUTINE create_lbfgs_section(section)
1505 TYPE(section_type), POINTER :: section
1506
1507 TYPE(keyword_type), POINTER :: keyword
1508
1509! create the LBFGS section
1510
1511 NULLIFY (section, keyword)
1512 CALL section_create(section, __location__, name="LBFGS", &
1513 description="Provides parameters to tune the limited memory BFGS (LBFGS) optimization", &
1514 n_keywords=0, n_subsections=1, repeats=.false., &
1515 citations=[byrd1995])
1516
1517 CALL keyword_create(keyword, __location__, name="MAX_H_RANK", &
1518 description="Maximum rank (and consequently size) of the "// &
1519 "approximate Hessian matrix used by the LBFGS optimizer. "// &
1520 "Larger values (e.g. 30) will accelerate the convergence behaviour "// &
1521 "at the cost of a larger memory consumption.", &
1522 usage="MAX_H_RANK {integer}", &
1523 default_i_val=5)
1524 CALL section_add_keyword(section, keyword)
1525 CALL keyword_release(keyword)
1526
1527 CALL keyword_create(keyword, __location__, name="MAX_F_PER_ITER", &
1528 description="Maximum number of force evaluations per iteration"// &
1529 " (used for the line search)", &
1530 usage="MAX_F_PER_ITER {integer}", &
1531 default_i_val=20)
1532 CALL section_add_keyword(section, keyword)
1533 CALL keyword_release(keyword)
1534
1535 CALL keyword_create(keyword, __location__, name="PRINT_LEVEL", &
1536 description="How much output is written out by the LBFGS algorithm. "// &
1537 "Currently this is independent of the &GLOBAL/PRINT_LEVEL setting.", &
1538 usage="PRINT_LEVEL MEDIUM", &
1539 enum_c_vals=s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
1540 enum_desc=s2a("Almost no output", &
1541 "Little output about f and |proj g| every iteration", &
1542 "Quite some output about details every iteration", &
1543 "Lots of output about changes of active set and final x", &
1544 "Everything is written out, useful for debugging purposes only"), &
1545 enum_i_vals=[silent_lbfgs, low_lbfgs, medium_lbfgs, &
1546 high_lbfgs, debug_lbfgs], &
1547 default_i_val=low_print_level)
1548 CALL section_add_keyword(section, keyword)
1549 CALL keyword_release(keyword)
1550
1551 CALL keyword_create(keyword, __location__, name="WANTED_PROJ_GRADIENT", &
1552 description="Convergence criterion (overrides the general ones):"// &
1553 " Requested norm threshold of the gradient multiplied"// &
1554 " by the approximate Hessian.", &
1555 usage="WANTED_PROJ_GRADIENT {real}", unit_str="internal_cp2k", &
1556 default_r_val=1.0e-16_dp)
1557 CALL section_add_keyword(section, keyword)
1558 CALL keyword_release(keyword)
1559
1560 CALL keyword_create(keyword, __location__, name="WANTED_REL_F_ERROR", &
1561 description="Convergence criterion (overrides the general ones):"// &
1562 " Requested relative error on the objective function"// &
1563 " of the optimizer (the energy)", &
1564 usage="WANTED_REL_F_ERROR {real}", unit_str="internal_cp2k", &
1565 default_r_val=1.0e-16_dp)
1566 CALL section_add_keyword(section, keyword)
1567 CALL keyword_release(keyword)
1568
1569 CALL keyword_create( &
1570 keyword, __location__, name="TRUST_RADIUS", &
1571 description="Trust radius used in LBFGS. Not completely in depth tested. Negativ values means no trust radius is used.", &
1572 usage="TRUST_RADIUS {real}", unit_str='angstrom', &
1573 default_r_val=-1.0_dp)
1574 CALL section_add_keyword(section, keyword)
1575 CALL keyword_release(keyword)
1576
1577 CALL keyword_create(keyword, __location__, name="__CONTROL_VAL", &
1578 description="Hidden parameter that controls the printing behavior "// &
1579 "of the LBFGS optimizer for advanced debug purposes. This option "// &
1580 "overrides PRINT_LEVEL setting if explicit.", &
1581 default_i_val=-1)
1582 CALL section_add_keyword(section, keyword)
1583 CALL keyword_release(keyword)
1584
1585 END SUBROUTINE create_lbfgs_section
1586
1587! **************************************************************************************************
1588!> \brief creates the flexible_partitioning section
1589!> \param section the section to be created
1590!> \author Joost VandeVondele [04.2006]
1591! **************************************************************************************************
1592 SUBROUTINE create_fp_section(section)
1593 TYPE(section_type), POINTER :: section
1594
1595 TYPE(keyword_type), POINTER :: keyword
1596 TYPE(section_type), POINTER :: print_key
1597
1598 cpassert(.NOT. ASSOCIATED(section))
1599 CALL section_create(section, __location__, name="FLEXIBLE_PARTITIONING", &
1600 description="This section sets up flexible_partitioning", &
1601 n_keywords=1, n_subsections=1, repeats=.false.)
1602
1603 NULLIFY (keyword, print_key)
1604
1605 CALL keyword_create(keyword, __location__, name="CENTRAL_ATOM", &
1606 description="Specifies the central atom.", &
1607 usage="CENTRAL_ATOM {integer}", &
1608 n_var=1, type_of_var=integer_t)
1609 CALL section_add_keyword(section, keyword)
1610 CALL keyword_release(keyword)
1611
1612 CALL keyword_create(keyword, __location__, name="INNER_ATOMS", &
1613 description="Specifies the list of atoms that should remain close to the central atom.", &
1614 usage="INNER_ATOMS {integer} {integer} .. {integer}", &
1615 n_var=-1, type_of_var=integer_t)
1616 CALL section_add_keyword(section, keyword)
1617 CALL keyword_release(keyword)
1618
1619 CALL keyword_create(keyword, __location__, name="OUTER_ATOMS", &
1620 description="Specifies the list of atoms that should remain far from the central atom.", &
1621 usage="OUTER_ATOMS {integer} {integer} .. {integer}", &
1622 n_var=-1, type_of_var=integer_t)
1623 CALL section_add_keyword(section, keyword)
1624 CALL keyword_release(keyword)
1625
1626 CALL keyword_create(keyword, __location__, name="INNER_RADIUS", &
1627 description="radius of the inner wall", &
1628 usage="INNER_RADIUS {real} ", type_of_var=real_t, &
1629 n_var=1, unit_str="angstrom")
1630 CALL section_add_keyword(section, keyword)
1631 CALL keyword_release(keyword)
1632
1633 CALL keyword_create(keyword, __location__, name="OUTER_RADIUS", &
1634 description="radius of the outer wall", &
1635 usage="OUTER_RADIUS {real} ", type_of_var=real_t, &
1636 n_var=1, unit_str="angstrom")
1637 CALL section_add_keyword(section, keyword)
1638 CALL keyword_release(keyword)
1639
1640 CALL keyword_create(keyword, __location__, name="STRENGTH", &
1641 description="Sets the force constant of the repulsive harmonic potential", &
1642 usage="STRENGTH 1.0", default_r_val=1.0_dp)
1643 CALL section_add_keyword(section, keyword)
1644 CALL keyword_release(keyword)
1645
1646 CALL keyword_create(keyword, __location__, name="BIAS", &
1647 description="If a bias potential counter-acting the weight term should be applied (recommended).", &
1648 usage="BIAS F", default_l_val=.true., lone_keyword_l_val=.true.)
1649 CALL section_add_keyword(section, keyword)
1650 CALL keyword_release(keyword)
1651
1652 CALL keyword_create(keyword, __location__, name="TEMPERATURE", &
1653 description="Sets the temperature parameter that is used in the baising potential."// &
1654 " It is recommended to use the actual simulation temperature", &
1655 usage="TEMPERATURE 300", default_r_val=300.0_dp, unit_str='K')
1656 CALL section_add_keyword(section, keyword)
1657 CALL keyword_release(keyword)
1658
1659 CALL keyword_create(keyword, __location__, name="SMOOTH_WIDTH", &
1660 description="Sets the width of the smooth counting function.", &
1661 usage="SMOOTH_WIDTH 0.2", default_r_val=0.02_dp, unit_str='angstrom')
1662 CALL section_add_keyword(section, keyword)
1663 CALL keyword_release(keyword)
1664
1665 CALL cp_print_key_section_create(print_key, __location__, "WEIGHTS", &
1666 description="Controls the printing of FP info during flexible partitioning simulations.", &
1667 print_level=low_print_level, common_iter_levels=1, &
1668 filename="FLEXIBLE_PARTIONING")
1669 CALL section_add_subsection(section, print_key)
1670 CALL section_release(print_key)
1671
1672 CALL cp_print_key_section_create(print_key, __location__, "CONTROL", &
1673 description="Controls the printing of FP info at startup", &
1674 print_level=low_print_level, common_iter_levels=1, &
1675 filename="__STD_OUT__")
1676 CALL section_add_subsection(section, print_key)
1677 CALL section_release(print_key)
1678
1679 END SUBROUTINE create_fp_section
1680
1681! **************************************************************************************************
1682!> \brief ...
1683!> \param section will contain the driver section
1684!> \author mceriotti
1685! **************************************************************************************************
1686 SUBROUTINE create_driver_section(section)
1687 TYPE(section_type), POINTER :: section
1688
1689 TYPE(keyword_type), POINTER :: keyword
1690
1691 cpassert(.NOT. ASSOCIATED(section))
1692 CALL section_create(section, __location__, name="DRIVER", &
1693 description="This section defines the parameters needed to run in i-PI driver mode.", &
1694 citations=[ceriotti2014, kapil2016], &
1695 n_keywords=3, n_subsections=0, repeats=.false.)
1696
1697 NULLIFY (keyword)
1698 CALL keyword_create(keyword, __location__, name="unix", &
1699 description="Use a UNIX socket rather than an INET socket.", &
1700 usage="unix LOGICAL", &
1701 default_l_val=.false., lone_keyword_l_val=.true.)
1702 CALL section_add_keyword(section, keyword)
1703 CALL keyword_release(keyword)
1704
1705 CALL keyword_create(keyword, __location__, name="port", &
1706 description="Port number for the i-PI server.", &
1707 usage="port <INTEGER>", &
1708 default_i_val=12345)
1709 CALL section_add_keyword(section, keyword)
1710 CALL keyword_release(keyword)
1711
1712 CALL keyword_create(keyword, __location__, name="host", &
1713 description="Host name for the i-PI server.", &
1714 usage="host <HOSTNAME>", &
1715 default_c_val="localhost")
1716 CALL section_add_keyword(section, keyword)
1717 CALL keyword_release(keyword)
1718
1719 CALL keyword_create(keyword, __location__, name="SLEEP_TIME", &
1720 description="Sleeping time while waiting for for driver commands [s].", &
1721 usage="SLEEP_TIME 0.1", &
1722 default_r_val=0.01_dp)
1723 CALL section_add_keyword(section, keyword)
1724 CALL keyword_release(keyword)
1725
1726 END SUBROUTINE create_driver_section
1727
1728! **************************************************************************************************
1729!> \brief creates the section for a path integral run
1730!> \param section will contain the pint section
1731!> \author fawzi
1732! **************************************************************************************************
1733 SUBROUTINE create_pint_section(section)
1734 TYPE(section_type), POINTER :: section
1735
1736 TYPE(keyword_type), POINTER :: keyword
1737 TYPE(section_type), POINTER :: print_key, subsection, subsubsection
1738
1739 cpassert(.NOT. ASSOCIATED(section))
1740 CALL section_create(section, __location__, name="PINT", &
1741 description="The section that controls a path integral run", &
1742 n_keywords=13, n_subsections=9, repeats=.false.)
1743 NULLIFY (keyword)
1744
1745 CALL keyword_create(keyword, __location__, name="p", &
1746 description="Specify number beads to use", repeats=.false., &
1747 default_i_val=3)
1748 CALL section_add_keyword(section, keyword)
1749 CALL keyword_release(keyword)
1750 CALL keyword_create(keyword, __location__, name="proc_per_replica", &
1751 description="Specify number of processors to use for each replica", &
1752 repeats=.false., default_i_val=0)
1753 CALL section_add_keyword(section, keyword)
1754 CALL keyword_release(keyword)
1755 CALL keyword_create(keyword, __location__, name="num_steps", &
1756 description="Number of steps (if MAX_STEP is not explicitly given"// &
1757 " the program will perform this number of steps)", repeats=.false., &
1758 default_i_val=3)
1759 CALL section_add_keyword(section, keyword)
1760 CALL keyword_release(keyword)
1761 CALL keyword_create(keyword, __location__, name="MAX_STEP", &
1762 description="Maximum step number (the program will stop if"// &
1763 " ITERATION >= MAX_STEP even if NUM_STEPS has not been reached)", &
1764 repeats=.false., default_i_val=10)
1765 CALL section_add_keyword(section, keyword)
1766 CALL keyword_release(keyword)
1767 CALL keyword_create(keyword, __location__, name="iteration", &
1768 description="Specify the iteration number from which it should be "// &
1769 "counted", default_i_val=0)
1770 CALL section_add_keyword(section, keyword)
1771 CALL keyword_release(keyword)
1772 CALL keyword_create(keyword, __location__, name="Temp", &
1773 description="The temperature you want to simulate", &
1774 default_r_val=cp_unit_to_cp2k(300._dp, "K"), &
1775 unit_str="K")
1776 CALL section_add_keyword(section, keyword)
1777 CALL keyword_release(keyword)
1778 CALL keyword_create(keyword, __location__, name="kT_CORRECTION", &
1779 description="Corrects for the loss of temperature due to constrained "// &
1780 "degrees of freedom for Nose-Hover chains and numeric integration", &
1781 repeats=.false., default_l_val=.false.)
1782 CALL section_add_keyword(section, keyword)
1783 CALL keyword_release(keyword)
1784 CALL keyword_create(keyword, __location__, name="T_tol", variants=["temp_to"], &
1785 description="threshold for the oscillations of the temperature "// &
1786 "excedeed which the temperature is rescaled. 0 means no rescaling.", &
1787 default_r_val=0._dp, unit_str="K")
1788 CALL section_add_keyword(section, keyword)
1789 CALL keyword_release(keyword)
1790 CALL keyword_create(keyword, __location__, name="dt", &
1791 description="timestep (might be subdivised in nrespa subtimesteps", &
1792 repeats=.false., &
1793 default_r_val=cp_unit_to_cp2k(1.0_dp, "fs"), &
1794 usage="dt 1.0", unit_str="fs")
1795 CALL section_add_keyword(section, keyword)
1796 CALL keyword_release(keyword)
1797 CALL keyword_create(keyword, __location__, name="HARM_INT", &
1798 description="integrator scheme for integrating the harmonic bead springs.", &
1799 usage="HARM_INT (NUMERIC|EXACT)", &
1800 default_i_val=integrate_numeric, &
1801 enum_c_vals=s2a("NUMERIC", "EXACT"), &
1802 enum_i_vals=[integrate_numeric, integrate_exact])
1803 CALL section_add_keyword(section, keyword)
1804 CALL keyword_release(keyword)
1805 CALL keyword_create(keyword, __location__, name="nrespa", &
1806 description="number of respa steps for the bead for each md step", &
1807 repeats=.false., default_i_val=5)
1808 CALL section_add_keyword(section, keyword)
1809 CALL keyword_release(keyword)
1810
1811 CALL keyword_create(keyword, __location__, name="transformation", &
1812 description="Specifies the coordinate transformation to use", &
1813 usage="TRANSFORMATION (NORMAL|STAGE)", &
1814 default_i_val=transformation_normal, &
1815 enum_c_vals=s2a("NORMAL", "STAGE"), &
1816 enum_i_vals=[transformation_normal, transformation_stage])
1817
1818 CALL section_add_keyword(section, keyword)
1819 CALL keyword_release(keyword)
1820 CALL keyword_create(keyword, __location__, name="propagator", &
1821 description="Specifies the real time propagator to use", &
1822 usage="PROPAGATOR (PIMD|RPMD|CMD|BCMD)", &
1823 default_i_val=propagator_pimd, &
1824 enum_c_vals=s2a("PIMD", "RPMD", "CMD", "BCMD"), &
1825 enum_i_vals=[propagator_pimd, propagator_rpmd, propagator_cmd, propagator_bcmd])
1826 CALL section_add_keyword(section, keyword)
1827 CALL keyword_release(keyword)
1828 CALL keyword_create(keyword, __location__, name="FIX_CENTROID_POS", &
1829 description="Propagate all DOF but the centroid - "// &
1830 "useful for equilibration of the non-centroid modes "// &
1831 "(activated only if TRANSFORMATION==NORMAL)", &
1832 repeats=.false., default_l_val=.false., &
1833 lone_keyword_l_val=.true.)
1834 CALL section_add_keyword(section, keyword)
1835 CALL keyword_release(keyword)
1836
1837 NULLIFY (subsection, subsubsection)
1838 CALL section_create(subsection, __location__, name="NORMALMODE", &
1839 description="Controls the normal mode transformation", &
1840 n_keywords=3, n_subsections=0, repeats=.false.)
1841 CALL keyword_create(keyword, __location__, name="Q_CENTROID", &
1842 description="Value of the thermostat mass of centroid degree of freedom", &
1843 repeats=.false., default_r_val=-1.0_dp)
1844 CALL section_add_keyword(subsection, keyword)
1845 CALL keyword_release(keyword)
1846 CALL keyword_create(keyword, __location__, name="Q_BEAD", &
1847 description="Value of the thermostat mass of non-centroid degrees of freedom", &
1848 repeats=.false., default_r_val=-1.0_dp)
1849 CALL section_add_keyword(subsection, keyword)
1850 CALL keyword_release(keyword)
1851 CALL keyword_create(keyword, __location__, name="MODEFACTOR", &
1852 description="mass scale factor for non-centroid degrees of freedom", &
1853 repeats=.false., default_r_val=1.0_dp)
1854 CALL section_add_keyword(subsection, keyword)
1855 CALL keyword_release(keyword)
1856 CALL keyword_create(keyword, __location__, name="GAMMA", &
1857 description="mass scale factor for non-centroid degrees of freedom, &
1858& naming convention according to Witt, 2008, <https://doi.org/10.1063/1.3125009>.", &
1859 repeats=.false., default_r_val=8.0_dp)
1860 CALL section_add_keyword(subsection, keyword)
1861 CALL keyword_release(keyword)
1862
1863 CALL section_add_subsection(section, subsection)
1864 CALL section_release(subsection)
1865
1866 CALL section_create(subsection, __location__, name="staging", &
1867 description="The section that controls the staging transformation", &
1868 n_keywords=2, n_subsections=0, repeats=.false.)
1869 CALL keyword_create(keyword, __location__, name="j", &
1870 description="Value of the j parameter for the staging transformation", &
1871 repeats=.false., default_i_val=2)
1872 CALL section_add_keyword(subsection, keyword)
1873 CALL keyword_release(keyword)
1874 CALL keyword_create(keyword, __location__, name="Q_END", &
1875 description="Value of the nose-hoover mass for the endbead (Q_end)", &
1876 repeats=.false., default_i_val=2)
1877 CALL section_add_keyword(subsection, keyword)
1878 CALL keyword_release(keyword)
1879 CALL section_add_subsection(section, subsection)
1880 CALL section_release(subsection)
1881
1882 CALL section_create(subsection, __location__, name="BEADS", &
1883 description="Sets positions and velocities of the beads", &
1884 n_keywords=0, n_subsections=2, &
1885 repeats=.false.)
1886 CALL create_coord_section(subsubsection, "BEADS")
1887 CALL section_add_subsection(subsection, subsubsection)
1888 CALL section_release(subsubsection)
1889 CALL create_velocity_section(subsubsection, "BEADS")
1890 CALL section_add_subsection(subsection, subsubsection)
1891 CALL section_release(subsubsection)
1892 CALL section_add_subsection(section, subsection)
1893 CALL section_release(subsection)
1894
1895 CALL section_create(subsection, __location__, name="NOSE", &
1896 description="Controls the Nose-Hoover thermostats", &
1897 n_keywords=1, n_subsections=2, &
1898 repeats=.false.)
1899 CALL keyword_create(keyword, __location__, name="nnos", &
1900 description="length of nose-hoover chain. 0 means no thermostat", &
1901 repeats=.false., default_i_val=2)
1902 CALL section_add_keyword(subsection, keyword)
1903 CALL keyword_release(keyword)
1904 CALL create_coord_section(subsubsection, "NOSE")
1905 CALL section_add_subsection(subsection, subsubsection)
1906 CALL section_release(subsubsection)
1907 CALL create_velocity_section(subsubsection, "NOSE")
1908 CALL section_add_subsection(subsection, subsubsection)
1909 CALL section_release(subsubsection)
1910 CALL section_add_subsection(section, subsection)
1911 CALL section_release(subsection)
1912
1913 CALL create_gle_section(subsection)
1914 CALL section_add_subsection(section, subsection)
1915 CALL section_release(subsection)
1916
1917 CALL section_create(subsection, __location__, name="PILE", &
1918 description="Controls the PI Langevin Equation thermostat."// &
1919 " Needs the exact harmonic integrator."// &
1920 " May lead to unphysical motions if constraint e.g. FIXED_ATOMS, is applied."// &
1921 " RESTART_HELIUM section has to be .FALSE. when restarting the PIGLET job.", &
1922 citations=[ceriotti2010], &
1923 n_keywords=3, n_subsections=1, &
1924 repeats=.false.)
1925 CALL create_rng_section(subsubsection)
1926 CALL section_add_subsection(subsection, subsubsection)
1927 CALL section_release(subsubsection)
1928 CALL keyword_create(keyword, __location__, name="TAU", &
1929 description="Time constant for centroid motion. "// &
1930 "If zero or negative the centroid is not thermostated.", &
1931 usage="TAU {real}", type_of_var=real_t, &
1932 unit_str="fs", n_var=1, default_r_val=1000.0_dp)
1933 CALL section_add_keyword(subsection, keyword)
1934 CALL keyword_release(keyword)
1935 CALL keyword_create(keyword, __location__, name="LAMBDA", &
1936 description="Scaling of friction to mode coupling", &
1937 usage="LAMBDA {real}", type_of_var=real_t, &
1938 n_var=1, default_r_val=0.5_dp)
1939 CALL section_add_keyword(subsection, keyword)
1940 CALL keyword_release(keyword)
1941 CALL keyword_create(keyword, __location__, name="THERMOSTAT_ENERGY", &
1942 description="Thermostat energy for conserved quantity. "// &
1943 "Only useful in restart files.", &
1944 usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
1945 n_var=1, default_r_val=0.0_dp)
1946 CALL section_add_keyword(subsection, keyword)
1947 CALL keyword_release(keyword)
1948 CALL section_add_subsection(section, subsection)
1949 CALL section_release(subsection)
1950
1951 CALL section_create(subsection, __location__, name="PIGLET", &
1952 description="Controls the PI Generalized Langevin Equation thermostat."// &
1953 " Needs the exact harmonic integrator", &
1954 citations=[ceriotti2012], &
1955 n_keywords=4, n_subsections=2, &
1956 repeats=.false.)
1957 CALL create_rng_section(subsubsection)
1958 CALL section_add_subsection(subsection, subsubsection)
1959 CALL section_release(subsubsection)
1960 CALL section_create(subsubsection, __location__, name="EXTRA_DOF", &
1961 description="Additional degrees of freedom to ensure Markovian Dynamics.", &
1962 n_keywords=1, n_subsections=0, repeats=.false.)
1963 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1964 description="Restart values for additional degrees of freedom" &
1965 //" (only for restarts, do not set explicitly)", &
1966 repeats=.false., &
1967 type_of_var=real_t, n_var=-1)
1968 CALL section_add_keyword(subsubsection, keyword)
1969 CALL keyword_release(keyword)
1970 CALL section_add_subsection(subsection, subsubsection)
1971 CALL section_release(subsubsection)
1972 CALL keyword_create(keyword, __location__, name="NEXTRA_DOF", &
1973 description="Number of extra degrees of freedom to ensure markovian dynamics", &
1974 repeats=.false., default_i_val=8)
1975 CALL section_add_keyword(subsection, keyword)
1976 CALL keyword_release(keyword)
1977 CALL keyword_create(keyword, __location__, name="MATRICES_FILE_NAME", &
1978 description="Filename containig the raw matrices from "// &
1979 "<https://gle4md.org/index.html?page=matrix>.", &
1980 repeats=.false., default_lc_val="PIGLET.MAT")
1981 CALL section_add_keyword(subsection, keyword)
1982 CALL keyword_release(keyword)
1983 CALL keyword_create(keyword, __location__, name="SMATRIX_INIT", &
1984 description="Select algorithm to initialize piglet S-matrices", &
1985 usage="SMATRIX_INIT (CHOLESKY|DIAGONAL)", &
1986 default_i_val=matrix_init_cholesky, &
1987 enum_c_vals=s2a("CHOLESKY", "DIAGONAL"), &
1988 enum_i_vals=[matrix_init_cholesky, matrix_init_diagonal])
1989 CALL section_add_keyword(subsection, keyword)
1990 CALL keyword_release(keyword)
1991 CALL keyword_create(keyword, __location__, name="THERMOSTAT_ENERGY", &
1992 description="Thermostat energy for conserved quantity. "// &
1993 "Only useful in restart files.", &
1994 usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
1995 n_var=1, default_r_val=0.0_dp)
1996 CALL section_add_keyword(subsection, keyword)
1997 CALL keyword_release(keyword)
1998 CALL section_add_subsection(section, subsection)
1999 CALL section_release(subsection)
2000
2001 CALL section_create(subsection, __location__, name="QTB", &
2002 description="Controls the QTB-PILE thermostat."// &
2003 " Needs the exact harmonic integrator", &
2004 citations=[brieuc2016], &
2005 n_keywords=7, n_subsections=1, &
2006 repeats=.false.)
2007 CALL create_rng_section(subsubsection)
2008 CALL section_add_subsection(subsection, subsubsection)
2009 CALL section_release(subsubsection)
2010 CALL keyword_create(keyword, __location__, name="TAU", &
2011 description="Time constant for centroid motion. ", &
2012 usage="TAU {real}", type_of_var=real_t, &
2013 unit_str="fs", n_var=1, default_r_val=1000.0_dp)
2014 CALL section_add_keyword(subsection, keyword)
2015 CALL keyword_release(keyword)
2016 CALL keyword_create(keyword, __location__, name="LAMBDA", &
2017 description="Scaling of friction to ring polymer NM freq.", &
2018 usage="LAMBDA {real}", type_of_var=real_t, &
2019 n_var=1, default_r_val=0.5_dp)
2020 CALL section_add_keyword(subsection, keyword)
2021 CALL keyword_release(keyword)
2022 CALL keyword_create(keyword, __location__, name="FP", &
2023 description="Defines which version to use "// &
2024 "0: f_P^(0), 1: f_P^(1)", &
2025 usage="FP {integer}", type_of_var=integer_t, &
2026 n_var=1, default_i_val=1)
2027 CALL section_add_keyword(subsection, keyword)
2028 CALL keyword_release(keyword)
2029 CALL keyword_create(keyword, __location__, name="TAUCUT", &
2030 description="Inverse of cutoff freq. for the centroid mode", &
2031 usage="TAUCUT {real}", type_of_var=real_t, &
2032 unit_str="fs", n_var=1, default_r_val=0.5_dp)
2033 CALL section_add_keyword(subsection, keyword)
2034 CALL keyword_release(keyword)
2035 CALL keyword_create(keyword, __location__, name="LAMBCUT", &
2036 description="Scaling of cutoff freq. to ring polymer NM freq.", &
2037 usage="LAMBCUT {real}", type_of_var=real_t, &
2038 n_var=1, default_r_val=2.0_dp)
2039 CALL section_add_keyword(subsection, keyword)
2040 CALL keyword_release(keyword)
2041 CALL keyword_create(keyword, __location__, name="NF", &
2042 description="Number of points used for the convolution product.", &
2043 usage="NF {integer}", type_of_var=integer_t, &
2044 n_var=1, default_i_val=128)
2045 CALL section_add_keyword(subsection, keyword)
2046 CALL keyword_release(keyword)
2047 CALL keyword_create(keyword, __location__, name="THERMOSTAT_ENERGY", &
2048 description="Thermostat energy for conserved quantity. "// &
2049 "Only useful in restart files.", &
2050 usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
2051 n_var=1, default_r_val=0.0_dp)
2052 CALL section_add_keyword(subsection, keyword)
2053 CALL keyword_release(keyword)
2054 CALL section_add_subsection(section, subsection)
2055 CALL section_release(subsection)
2056
2057 CALL section_create(subsection, __location__, name="INIT", &
2058 description="Controls the initialization if the beads are not present", &
2059 repeats=.false.)
2060
2061 CALL keyword_create(keyword, __location__, name="LEVY_POS_SAMPLE", &
2062 description="Sample bead positions assuming free particle "// &
2063 "behavior (performs a Levy random walk of length P around "// &
2064 "the classical position of each atom at the physical "// &
2065 "temperature defined in PINT%TEMP)", &
2066 repeats=.false., default_l_val=.false., &
2067 lone_keyword_l_val=.true.)
2068 CALL section_add_keyword(subsection, keyword)
2069 CALL keyword_release(keyword)
2070 CALL keyword_create(keyword, __location__, name="LEVY_CORRELATED", &
2071 description="Use the same Levy path for all atoms, though "// &
2072 "with mass-dependent variances (might help at very low T)", &
2073 repeats=.false., default_l_val=.false., &
2074 lone_keyword_l_val=.true.)
2075 CALL section_add_keyword(subsection, keyword)
2076 CALL keyword_release(keyword)
2077 CALL keyword_create(keyword, __location__, name="LEVY_TEMP_FACTOR", &
2078 description="Multiplicative correction factor for the "// &
2079 "temperature at which the Levy walk is performed "// &
2080 "(correction is due to the interactions that modify "// &
2081 "the spread of a free particle)", &
2082 repeats=.false., default_r_val=1.0_dp)
2083 CALL section_add_keyword(subsection, keyword)
2084 CALL keyword_release(keyword)
2085 CALL keyword_create(keyword, __location__, name="LEVY_SEED", &
2086 description="Initial seed for the (pseudo)random number "// &
2087 "generator that controls Levy walk for bead positions.", &
2088 usage="LEVY_SEED <INTEGER>", default_i_val=1234, &
2089 repeats=.false.)
2090 CALL section_add_keyword(subsection, keyword)
2091 CALL keyword_release(keyword)
2092 CALL keyword_create(keyword, __location__, name="THERMOSTAT_SEED", &
2093 description="Initial seed for the (pseudo)random number "// &
2094 "generator that controls the PILE and PIGLET thermostats.", &
2095 usage="THERMOSTAT_SEED <INTEGER>", default_i_val=12345, &
2096 repeats=.false.)
2097 CALL section_add_keyword(subsection, keyword)
2098 CALL keyword_release(keyword)
2099 CALL keyword_create(keyword, __location__, name="RANDOMIZE_POS", &
2100 description="add gaussian noise to the positions of the beads", &
2101 repeats=.false., default_l_val=.false., lone_keyword_l_val=.true.)
2102 CALL section_add_keyword(subsection, keyword)
2103 CALL keyword_release(keyword)
2104
2105 CALL keyword_create(keyword, __location__, name="CENTROID_SPEED", &
2106 description="adds random velocity component to the centroid modes "// &
2107 "(useful to correct for the averaging out of the speed of various beads)", &
2108 repeats=.false., default_l_val=.false., lone_keyword_l_val=.true.)
2109 CALL section_add_keyword(subsection, keyword)
2110 CALL keyword_release(keyword)
2111
2112 CALL keyword_create(keyword, __location__, name="VELOCITY_QUENCH", &
2113 description="set the initial velocities to zero", &
2114 repeats=.false., default_l_val=.false., lone_keyword_l_val=.true.)
2115 CALL section_add_keyword(subsection, keyword)
2116 CALL keyword_release(keyword)
2117 CALL keyword_create(keyword, __location__, name="VELOCITY_SCALE", &
2118 description="scale initial velocities to the temperature given in MOTION%PINT%TEMP", &
2119 repeats=.false., default_l_val=.false., lone_keyword_l_val=.true.)
2120 CALL section_add_keyword(subsection, keyword)
2121 CALL keyword_release(keyword)
2122
2123 CALL section_add_subsection(section, subsection)
2124 CALL section_release(subsection)
2125
2126 CALL create_helium_section(subsection)
2127 CALL section_add_subsection(section, subsection)
2128 CALL section_release(subsection)
2129
2130 CALL section_create(subsection, __location__, name="PRINT", &
2131 description="Controls the path integral-specific output", &
2132 n_keywords=2, n_subsections=0, repeats=.false.)
2133
2134 NULLIFY (print_key)
2135
2136 CALL cp_print_key_section_create(print_key, __location__, "ENERGY", &
2137 description="Controls the output of the path integral energies", &
2138 print_level=low_print_level, common_iter_levels=1)
2139 CALL section_add_subsection(subsection, print_key)
2140 CALL section_release(print_key)
2141
2142 CALL cp_print_key_section_create(print_key, __location__, "ACTION", &
2143 description="Controls the output of the path integral action", &
2144 print_level=medium_print_level, common_iter_levels=1)
2145 CALL section_add_subsection(subsection, print_key)
2146 CALL section_release(print_key)
2147
2148 CALL cp_print_key_section_create(print_key, __location__, "CENTROID_POS", &
2149 description="Controls the output of the centroid's position", &
2150 unit_str="angstrom", &
2151 print_level=low_print_level, common_iter_levels=1)
2152 CALL add_format_keyword(keyword, print_key, pos=.true., &
2153 description="Output file format for the positions of centroid")
2154 CALL section_add_subsection(subsection, print_key)
2155 CALL section_release(print_key)
2156
2157 CALL cp_print_key_section_create(print_key, __location__, "CENTROID_VEL", &
2158 description="Controls the output of the centroid's velocity", &
2159 unit_str="bohr*au_t^-1", &
2160 print_level=low_print_level, common_iter_levels=1)
2161 CALL add_format_keyword(keyword, print_key, pos=.false., &
2162 description="Output file format for the velocity of centroid")
2163 CALL section_add_subsection(subsection, print_key)
2164 CALL section_release(print_key)
2165
2166 CALL cp_print_key_section_create(print_key, __location__, "CENTROID_GYR", &
2167 description="Controls the output of the centroid's radii of gyration", &
2168 unit_str="angstrom", &
2169 print_level=low_print_level, common_iter_levels=1)
2170 CALL section_add_subsection(subsection, print_key)
2171 CALL section_release(print_key)
2172
2173 CALL cp_print_key_section_create(print_key, __location__, "COM", &
2174 description="Controls the output of the center of mass", &
2175 print_level=high_print_level, common_iter_levels=1)
2176 CALL section_add_subsection(subsection, print_key)
2177 CALL section_release(print_key)
2178
2179 CALL keyword_create(keyword, __location__, name="IMAGINARY_TIME_STRIDE", &
2180 description="Prints only every nth bead trajectory", &
2181 repeats=.false., default_i_val=1)
2182 CALL section_add_keyword(subsection, keyword)
2183 CALL keyword_release(keyword)
2184
2185 CALL section_add_subsection(section, subsection)
2186 CALL section_release(subsection)
2187
2188 END SUBROUTINE create_pint_section
2189
2190 ! ***************************************************************************
2191 !> \brief Create the input section for superfluid helium solvent.
2192 !> \author Lukasz Walewski
2193 ! ***************************************************************************
2194! **************************************************************************************************
2195!> \brief ...
2196!> \param section ...
2197! **************************************************************************************************
2198 SUBROUTINE create_helium_section(section)
2199 TYPE(section_type), POINTER :: section
2200
2201 TYPE(keyword_type), POINTER :: keyword
2202 TYPE(section_type), POINTER :: print_key, subsection, subsubsection
2203
2204 cpassert(.NOT. ASSOCIATED(section))
2205
2206 CALL section_create(section, __location__, name="HELIUM", &
2207 description="The section that controls optional helium solvent"// &
2208 " environment (highly experimental, not for general use yet)", &
2209 n_keywords=31, n_subsections=11, repeats=.false.)
2210
2211 NULLIFY (keyword)
2212 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2213 description="Whether or not to actually use this section", &
2214 usage="silent", default_l_val=.false., lone_keyword_l_val=.true.)
2215 CALL section_add_keyword(section, keyword)
2216 CALL keyword_release(keyword)
2217
2218 CALL keyword_create(keyword, __location__, name="HELIUM_ONLY", &
2219 description="Simulate helium solvent only, "// &
2220 "disregard solute entirely", &
2221 repeats=.false., default_l_val=.false., &
2222 lone_keyword_l_val=.true.)
2223 CALL section_add_keyword(section, keyword)
2224 CALL keyword_release(keyword)
2225
2226 CALL keyword_create(keyword, __location__, name="INTERACTION_POT_SCAN", &
2227 description="Scan solute-helium interaction potential, "// &
2228 "cubefile parameters set in subsection RHO", &
2229 repeats=.false., default_l_val=.false., &
2230 lone_keyword_l_val=.true.)
2231 CALL section_add_keyword(section, keyword)
2232 CALL keyword_release(keyword)
2233
2234 CALL keyword_create(keyword, __location__, name="NUM_ENV", &
2235 description="Number of independent helium environments", &
2236 repeats=.false., default_i_val=1)
2237 CALL section_add_keyword(section, keyword)
2238 CALL keyword_release(keyword)
2239
2240 CALL keyword_create(keyword, __location__, name="POTENTIAL_FILE_NAME", &
2241 description="Name of the Helium interaction potential file", &
2242 repeats=.false., default_lc_val="HELIUM.POT")
2243 CALL section_add_keyword(section, keyword)
2244 CALL keyword_release(keyword)
2245
2246 CALL keyword_create(keyword, __location__, name="GET_FORCES", &
2247 description="Get average MC forces or last MC forces to propagate MD", &
2248 usage="GET_FORCES (AVERAGE|LAST)", &
2249 default_i_val=helium_forces_average, &
2250 enum_c_vals=s2a("AVERAGE", "LAST"), &
2251 enum_i_vals=[helium_forces_average, helium_forces_last])
2252 CALL section_add_keyword(section, keyword)
2253 CALL keyword_release(keyword)
2254
2255 CALL keyword_create(keyword, __location__, name="SOLUTE_INTERACTION", &
2256 description="Interaction potential between helium and the solute", &
2257 usage="SOLUTE_INTERACTION (NONE | MWATER | NNP)", &
2258 default_i_val=helium_solute_intpot_none, &
2259 enum_c_vals=s2a("NONE", "MWATER", "NNP"), &
2260 enum_i_vals=[ &
2261 helium_solute_intpot_none, &
2262 helium_solute_intpot_mwater, &
2263 helium_solute_intpot_nnp], &
2264 enum_desc=s2a( &
2265 "No interaction with solute", &
2266 "Test interaction with wrong Water", &
2267 "Interaction with NNP"))
2268 CALL section_add_keyword(section, keyword)
2269 CALL keyword_release(keyword)
2270
2271 CALL keyword_create(keyword, __location__, name="NATOMS", &
2272 description="Number of helium atoms", &
2273 repeats=.false., default_i_val=64)
2274 CALL section_add_keyword(section, keyword)
2275 CALL keyword_release(keyword)
2276
2277 CALL keyword_create(keyword, __location__, name="NBEADS", &
2278 description="Number of helium path integral beads", &
2279 repeats=.false., default_i_val=25)
2280 CALL section_add_keyword(section, keyword)
2281 CALL keyword_release(keyword)
2282
2283 CALL keyword_create(keyword, __location__, name="RNG_SEED", &
2284 description="Initial seed for the (pseudo)random number "// &
2285 "generator that controls helium coordinate generation and propagation.", &
2286 usage="RNG_SEED <INTEGER>", default_i_val=12345, &
2287 repeats=.false.)
2288 CALL section_add_keyword(section, keyword)
2289 CALL keyword_release(keyword)
2290
2291 CALL keyword_create(keyword, __location__, name="N_INNER", &
2292 variants=s2a("INOROT"), &
2293 description="Number of MC iterations at the same time slice(s) "// &
2294 "(number of inner MC loop iterations)", &
2295 repeats=.false., default_i_val=6600)
2296 CALL section_add_keyword(section, keyword)
2297 CALL keyword_release(keyword)
2298
2299 CALL keyword_create(keyword, __location__, name="N_OUTER", &
2300 variants=s2a("IROT"), &
2301 description="how often to reselect the time slice(s) to work on "// &
2302 "(number of outer MC loop iterations)", &
2303 repeats=.false., default_i_val=300)
2304 CALL section_add_keyword(section, keyword)
2305 CALL keyword_release(keyword)
2306
2307 CALL keyword_create(keyword, __location__, name="SAMPLING_METHOD", &
2308 description="Choose between Ceperley or the worm algorithm", &
2309 usage="SAMPLING_METHOD (CEPERLEY|WORM)", &
2310 default_i_val=helium_sampling_ceperley, &
2311 enum_c_vals=s2a("CEPERLEY", "WORM"), &
2312 enum_i_vals=[helium_sampling_ceperley, helium_sampling_worm])
2313 CALL section_add_keyword(section, keyword)
2314 CALL keyword_release(keyword)
2315
2316 CALL keyword_create(keyword, __location__, name="COORD_INIT_TEMP", &
2317 description="Temperature for thermal gaussian initialization of the helium."// &
2318 " Negative values correspond to a hot start.", &
2319 default_r_val=cp_unit_to_cp2k(300._dp, "K"), &
2320 unit_str="K")
2321 CALL section_add_keyword(section, keyword)
2322 CALL keyword_release(keyword)
2323
2324 CALL keyword_create(keyword, __location__, name="SOLUTE_RADIUS", &
2325 description="Radius of the solute molecule for prevention of"// &
2326 " coordinate collision during initialization", &
2327 default_r_val=cp_unit_to_cp2k(0.0_dp, "angstrom"), &
2328 repeats=.false., type_of_var=real_t, unit_str="angstrom")
2329 CALL section_add_keyword(section, keyword)
2330 CALL keyword_release(keyword)
2331
2332 ! Helium-solute interaction NNP
2333 NULLIFY (subsection)
2334 CALL section_create(subsection, __location__, name="NNP", &
2335 description="This section contains all information to run an helium-solute "// &
2336 "interaction Neural Network Potential (NNP) calculation.", &
2337 n_keywords=2, n_subsections=3, repeats=.false.)
2338
2339 CALL keyword_create(keyword, __location__, name="NNP_INPUT_FILE_NAME", &
2340 description="File containing the input information for the setup "// &
2341 "of the NNP (n2p2/RuNNer format). ", &
2342 repeats=.false., default_lc_val="input.nn")
2343 CALL section_add_keyword(subsection, keyword)
2344 CALL keyword_release(keyword)
2345
2346 CALL keyword_create(keyword, __location__, name="SCALE_FILE_NAME", &
2347 description="File containing the scaling information for the symmetry "// &
2348 "functions of the NNP. ", &
2349 repeats=.false., default_lc_val="scaling.data")
2350 CALL section_add_keyword(subsection, keyword)
2351 CALL keyword_release(keyword)
2352
2353 NULLIFY (subsubsection)
2354 CALL section_create(subsubsection, __location__, name="SR_CUTOFF", &
2355 description="Section for failsafe short range cutoffs for the NNPs, "// &
2356 "if the distance between solvent and specified solute element becomes "// &
2357 "smaller than the given cutoff, an artifical repulsive potential is "// &
2358 "introduced. Note this is only meant to prevent such configurations, "// &
2359 "not to physically sample them.", &
2360 n_keywords=2, n_subsections=0, repeats=.true.)
2361
2362 CALL keyword_create(keyword, __location__, name="ELEMENT", &
2363 description="Solute element for which the short range cutoff is in effect", &
2364 repeats=.false., default_c_val="none")
2365 CALL section_add_keyword(subsubsection, keyword)
2366 CALL keyword_release(keyword)
2367
2368 CALL keyword_create(keyword, __location__, name="RADIUS", &
2369 description="Short range cutoff in Angstrom, below this cutoff, the energy "// &
2370 "is replaced by a sizable positive value plus a 1/r**2 term to guide particles "// &
2371 "away from each other.", &
2372 default_r_val=cp_unit_to_cp2k(0.0_dp, "angstrom"), &
2373 repeats=.false., type_of_var=real_t, unit_str="angstrom")
2374 CALL section_add_keyword(subsubsection, keyword)
2375 CALL keyword_release(keyword)
2376 CALL section_add_subsection(subsection, subsubsection)
2377 CALL section_release(subsubsection)
2378
2379 NULLIFY (subsubsection)
2380 CALL section_create(subsubsection, __location__, name="MODEL", &
2381 description="Section for a single NNP model. If this section is repeated, "// &
2382 "a committee model (C-NNP)is used where the NNP members share the same "// &
2383 "symmetry functions. ", &
2384 n_keywords=1, n_subsections=0, repeats=.true.)
2385
2386 CALL keyword_create(keyword, __location__, name="WEIGHTS", &
2387 description="File containing the weights for the artificial neural "// &
2388 "networks of the NNP. The specified name is extended by .XXX.data ", &
2389 repeats=.false., default_lc_val="weights")
2390 CALL section_add_keyword(subsubsection, keyword)
2391 CALL keyword_release(keyword)
2392 CALL section_add_subsection(subsection, subsubsection)
2393 CALL section_release(subsubsection)
2394
2395 ! Create the PRINT subsection
2396 NULLIFY (subsubsection)
2397 CALL section_create(subsubsection, __location__, name="PRINT", &
2398 description="Section of possible print options in NNP code.", &
2399 n_keywords=0, n_subsections=3, repeats=.false.)
2400 NULLIFY (print_key, keyword)
2401
2402 CALL cp_print_key_section_create(print_key, __location__, "ENERGIES", &
2403 description="Controls the printing of the NNP energies.", &
2404 print_level=medium_print_level, common_iter_levels=1)
2405 CALL section_add_subsection(subsubsection, print_key)
2406 CALL section_release(print_key)
2407
2408 CALL cp_print_key_section_create(print_key, __location__, "FORCES_SIGMA", &
2409 description="Controls the printing of the STD per atom of the NNP forces.", &
2410 print_level=medium_print_level, common_iter_levels=1)
2411 CALL section_add_subsection(subsubsection, print_key)
2412 CALL section_release(print_key)
2413
2414 CALL cp_print_key_section_create(print_key, __location__, "EXTRAPOLATION", &
2415 description="If activated, output structures with extrapolation "// &
2416 "warning in xyz-format", &
2417 print_level=medium_print_level, common_iter_levels=1)
2418 CALL section_add_subsection(subsubsection, print_key)
2419 CALL section_release(print_key)
2420 CALL section_add_subsection(subsection, subsubsection)
2421 CALL section_release(subsubsection)
2422
2423 CALL section_add_subsection(section, subsection)
2424 CALL section_release(subsection) ! release NNP subsection
2425
2426 ! Ceperley's sampling algorithm
2427 NULLIFY (subsection)
2428 CALL section_create(subsection, __location__, name="CEPERLEY", &
2429 description="Enables sampling with Ceperley's algorithm", &
2430 n_keywords=2, n_subsections=1, repeats=.false.)
2431
2432 CALL keyword_create(keyword, __location__, name="BISECTION", &
2433 description="how many time slices to change at once (+1). "// &
2434 "Must be a power of 2 currently", &
2435 repeats=.false., default_i_val=8)
2436 CALL section_add_keyword(subsection, keyword)
2437 CALL keyword_release(keyword)
2438
2439 CALL keyword_create(keyword, __location__, name="MAX_PERM_CYCLE", &
2440 description="how large cyclic permutations to try", &
2441 repeats=.false., default_i_val=6)
2442 CALL section_add_keyword(subsection, keyword)
2443 CALL keyword_release(keyword)
2444
2445 NULLIFY (subsubsection)
2446 CALL section_create(subsubsection, __location__, name="M-SAMPLING", &
2447 description="Permutation cycle length sampling settings", &
2448 n_keywords=3, n_subsections=0, repeats=.false.)
2449 CALL keyword_create(keyword, __location__, name="DISTRIBUTION-TYPE", &
2450 description="Distribution from which the cycle length m is sampled", &
2451 usage="DISTRIBUTION-TYPE (SINGLEV|UNIFORM|LINEAR|QUADRATIC|EXPONENTIAL|GAUSSIAN)", &
2452 default_i_val=helium_mdist_uniform, &
2453 enum_c_vals=s2a( &
2454 "SINGLEV", &
2455 "UNIFORM", &
2456 "LINEAR", &
2457 "QUADRATIC", &
2458 "EXPONENTIAL", &
2459 "GAUSSIAN"), &
2460 enum_i_vals=[ &
2461 helium_mdist_singlev, &
2462 helium_mdist_uniform, &
2463 helium_mdist_linear, &
2464 helium_mdist_quadratic, &
2465 helium_mdist_exponential, &
2466 helium_mdist_gaussian])
2467 CALL section_add_keyword(subsubsection, keyword)
2468 CALL keyword_release(keyword)
2469 CALL keyword_create(keyword, __location__, name="M-VALUE", &
2470 description="Value of m treated in a special way "// &
2471 "(specific behavior depends on the distribution type chosen)", &
2472 repeats=.false., &
2473 default_i_val=1)
2474 CALL section_add_keyword(subsubsection, keyword)
2475 CALL keyword_release(keyword)
2476 CALL keyword_create(keyword, __location__, name="M-RATIO", &
2477 description="Probability ratio betw M-VALUE and other cycle lengths", &
2478 repeats=.false., &
2479 default_r_val=1.0_dp)
2480 CALL section_add_keyword(subsubsection, keyword)
2481 CALL keyword_release(keyword)
2482 CALL section_add_subsection(subsection, subsubsection)
2483 CALL section_release(subsubsection)
2484 CALL section_add_subsection(section, subsection)
2485 CALL section_release(subsection) ! release CEPERLEY subsection
2486
2487! worm algorithm parameters:
2488 NULLIFY (subsection)
2489 CALL section_create(subsection, __location__, name="WORM", &
2490 description="Enables sampling via the canonical worm algorithm adapted from Bonisegni", &
2491 n_keywords=12, n_subsections=0, repeats=.false.)
2492
2493 CALL keyword_create(keyword, __location__, name="CENTROID_DRMAX", &
2494 description="Maximum displacement allowed for the centroid moves", &
2495 repeats=.false., default_r_val=0.5_dp)
2496 CALL section_add_keyword(subsection, keyword)
2497 CALL keyword_release(keyword)
2498
2499 CALL keyword_create(keyword, __location__, name="STAGING_L", &
2500 description="From 2 up to max. L-1 beads will be moved", &
2501 repeats=.false., default_i_val=5)
2502 CALL section_add_keyword(subsection, keyword)
2503 CALL keyword_release(keyword)
2504
2505 CALL keyword_create(keyword, __location__, name="OPEN_CLOSE_SCALE", &
2506 description="Open/Close acceptance adjustment parameter", &
2507 repeats=.false., default_r_val=0.01_dp)
2508 CALL section_add_keyword(subsection, keyword)
2509 CALL keyword_release(keyword)
2510
2511 CALL keyword_create(keyword, __location__, name="ALLOW_OPEN", &
2512 description="Enable bosonic exchange sampling", &
2513 repeats=.false., default_l_val=.true.)
2514 CALL section_add_keyword(subsection, keyword)
2515 CALL keyword_release(keyword)
2516
2517 CALL keyword_create(keyword, __location__, name="MAX_OPEN_CYCLES", &
2518 description="If > 0 then reset positions and permutations to the previous closed &
2519 & state if staying more than this amount of MC cycles in open state to avoid staying &
2520 & trapped in open state for too long. Use with caution as it can potentially introduce &
2521 & a bias in the sampling.", &
2522 repeats=.false., default_i_val=0)
2523 CALL section_add_keyword(subsection, keyword)
2524 CALL keyword_release(keyword)
2525
2526 CALL keyword_create(keyword, __location__, name="SHOW_STATISTICS", &
2527 description="Show sampling statistics in output", &
2528 repeats=.false., default_l_val=.true.)
2529 CALL section_add_keyword(subsection, keyword)
2530 CALL keyword_release(keyword)
2531
2532 CALL keyword_create(keyword, __location__, name="CENTROID_WEIGHT", &
2533 description="Absolute weight of the centroid move", &
2534 repeats=.false., default_i_val=10)
2535 CALL section_add_keyword(subsection, keyword)
2536 CALL keyword_release(keyword)
2537
2538 CALL keyword_create(keyword, __location__, name="STAGING_WEIGHT", &
2539 description="Absolute weight of the staging move", &
2540 repeats=.false., default_i_val=30)
2541 CALL section_add_keyword(subsection, keyword)
2542 CALL keyword_release(keyword)
2543
2544 CALL keyword_create(keyword, __location__, name="OPEN_CLOSE_WEIGHT", &
2545 description="Absolute weight of the open/close move", &
2546 repeats=.false., default_i_val=10)
2547 CALL section_add_keyword(subsection, keyword)
2548 CALL keyword_release(keyword)
2549
2550 CALL keyword_create(keyword, __location__, name="HEAD_TAIL_WEIGHT", &
2551 description="Absolute weight of the head/tail moves (both)", &
2552 repeats=.false., default_i_val=10)
2553 CALL section_add_keyword(subsection, keyword)
2554 CALL keyword_release(keyword)
2555
2556 CALL keyword_create(keyword, __location__, name="CRAWL_WEIGHT", &
2557 description="Absolute weight of the crawl bwd/fwd moves (both)", &
2558 repeats=.false., default_i_val=10)
2559 CALL section_add_keyword(subsection, keyword)
2560 CALL keyword_release(keyword)
2561
2562 CALL keyword_create(keyword, __location__, name="CRAWL_REPETITION", &
2563 description="Number of repeated crawl moves", &
2564 repeats=.false., default_i_val=4)
2565 CALL section_add_keyword(subsection, keyword)
2566 CALL keyword_release(keyword)
2567
2568 CALL keyword_create(keyword, __location__, name="SWAP_WEIGHT", &
2569 description="Absolute weight of the crawl move", &
2570 repeats=.false., default_i_val=10)
2571 CALL section_add_keyword(subsection, keyword)
2572 CALL keyword_release(keyword)
2573
2574 CALL section_add_subsection(section, subsection)
2575 CALL section_release(subsection) ! release WORM subsection
2576
2577! end of worm parameters
2578
2579 CALL keyword_create(keyword, __location__, name="PERIODIC", &
2580 description="Use periodic boundary conditions for helium", &
2581 repeats=.false., default_l_val=.false.)
2582 CALL section_add_keyword(section, keyword)
2583 CALL keyword_release(keyword)
2584
2585 CALL keyword_create(keyword, __location__, name="CELL_SIZE", &
2586 description="PBC unit cell size (NOTE 1: density, number of atoms"// &
2587 " and volume are interdependent - give only two of them; "// &
2588 "NOTE 2: for small cell sizes specify NATOMS instead)", &
2589 repeats=.false., type_of_var=real_t, unit_str="angstrom")
2590 CALL section_add_keyword(section, keyword)
2591 CALL keyword_release(keyword)
2592
2593 CALL keyword_create(keyword, __location__, name="CELL_SHAPE", &
2594 description="PBC unit cell shape for helium", &
2595 usage="CELL_SHAPE (CUBE|OCTAHEDRON)", &
2596 default_i_val=helium_cell_shape_cube, &
2597 enum_c_vals=s2a("CUBE", "OCTAHEDRON"), &
2598 enum_i_vals=[helium_cell_shape_cube, helium_cell_shape_octahedron])
2599 CALL section_add_keyword(section, keyword)
2600 CALL keyword_release(keyword)
2601
2602 CALL keyword_create(keyword, __location__, name="DROPLET_RADIUS", &
2603 description="Reject a move if any of the new positions does not lie within"// &
2604 " this range from the center of gravity", &
2605 repeats=.false., type_of_var=real_t, default_r_val=huge(1.0_dp), &
2606 unit_str="angstrom")
2607 CALL section_add_keyword(section, keyword)
2608 CALL keyword_release(keyword)
2609
2610 CALL keyword_create(keyword, __location__, name="DENSITY", &
2611 description="trial density of helium for determining the helium "// &
2612 "box size", &
2613 repeats=.false., &
2614 default_r_val=cp_unit_to_cp2k(0.02186_dp, "angstrom^-3"), &
2615 unit_str="angstrom^-3")
2616 CALL section_add_keyword(section, keyword)
2617 CALL keyword_release(keyword)
2618
2619 CALL keyword_create(keyword, __location__, name="PRESAMPLE", &
2620 description="Presample He coordinates before first PIMD step", &
2621 repeats=.false., default_l_val=.false.)
2622 CALL section_add_keyword(section, keyword)
2623 CALL keyword_release(keyword)
2624
2625 CALL section_create(subsection, __location__, name="RDF", &
2626 description="Radial distribution settings", &
2627 n_keywords=5, n_subsections=0, repeats=.false.)
2628
2629 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2630 description="Whether or not to actually calculate this property", &
2631 default_l_val=.false., lone_keyword_l_val=.true.)
2632 CALL section_add_keyword(subsection, keyword)
2633 CALL keyword_release(keyword)
2634
2635 CALL keyword_create(keyword, __location__, name="MAXR", &
2636 description="Maximum RDF range, defaults to unit cell size", &
2637 repeats=.false., type_of_var=real_t, &
2638 unit_str="angstrom")
2639 CALL section_add_keyword(subsection, keyword)
2640 CALL keyword_release(keyword)
2641
2642 CALL keyword_create(keyword, __location__, name="NBIN", &
2643 description="Number of bins", &
2644 repeats=.false., &
2645 default_i_val=250)
2646 CALL section_add_keyword(subsection, keyword)
2647 CALL keyword_release(keyword)
2648
2649 CALL keyword_create(keyword, __location__, name="SOLUTE_HE", &
2650 description="Whether or not to calculate solute-He RDFs (if solute is present)", &
2651 default_l_val=.true., lone_keyword_l_val=.true.)
2652 CALL section_add_keyword(subsection, keyword)
2653 CALL keyword_release(keyword)
2654
2655 CALL keyword_create(keyword, __location__, name="HE_HE", &
2656 description="Whether or not to calculate He-He RDFs", &
2657 default_l_val=.false., lone_keyword_l_val=.true.)
2658 CALL section_add_keyword(subsection, keyword)
2659 CALL keyword_release(keyword)
2660
2661 CALL section_add_subsection(section, subsection)
2662 CALL section_release(subsection)
2663
2664 NULLIFY (subsection)
2665 CALL section_create(subsection, __location__, name="RHO", &
2666 description="Spatial distribution settings", &
2667 n_keywords=10, n_subsections=0, repeats=.false.)
2668 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2669 description="Whether or not to actually calculate densities "// &
2670 "(requires significant amount of memory, depending on the value of NBIN)", &
2671 default_l_val=.false., lone_keyword_l_val=.true.)
2672 CALL section_add_keyword(subsection, keyword)
2673 CALL keyword_release(keyword)
2674 CALL keyword_create(keyword, __location__, name="NBIN", &
2675 description="Number of grid points in each direction for density binning", &
2676 repeats=.false., &
2677 default_i_val=100)
2678 CALL section_add_keyword(subsection, keyword)
2679 CALL keyword_release(keyword)
2680 !
2681 CALL keyword_create(keyword, __location__, name="MIN_CYCLE_LENGTHS_WDG", &
2682 description="Density of winding paths "// &
2683 "not shorter than the given length", &
2684 repeats=.false., usage="MIN_CYCLE_LENGTHS_WDG <INT> <INT> .. <INT>", &
2685 type_of_var=integer_t, n_var=-1)
2686 CALL section_add_keyword(subsection, keyword)
2687 CALL keyword_release(keyword)
2688 !
2689 CALL keyword_create(keyword, __location__, name="MIN_CYCLE_LENGTHS_NON", &
2690 description="Density of non-winding paths "// &
2691 "not shorter than the given length", &
2692 repeats=.false., usage="MIN_CYCLE_LENGTHS_NON <INT> <INT> .. <INT>", &
2693 type_of_var=integer_t, n_var=-1)
2694 CALL section_add_keyword(subsection, keyword)
2695 CALL keyword_release(keyword)
2696 !
2697 CALL keyword_create(keyword, __location__, name="MIN_CYCLE_LENGTHS_ALL", &
2698 description="Density of all paths "// &
2699 "not shorter than the given length", &
2700 repeats=.false., usage="MIN_CYCLE_LENGTHS_ALL <INT> <INT> .. <INT>", &
2701 type_of_var=integer_t, n_var=-1)
2702 CALL section_add_keyword(subsection, keyword)
2703 CALL keyword_release(keyword)
2704 !
2705 CALL keyword_create(keyword, __location__, name="ATOM_NUMBER", &
2706 description="Atom number density", &
2707 repeats=.false., &
2708 type_of_var=logical_t, &
2709 default_l_val=.true., &
2710 lone_keyword_l_val=.true.)
2711 CALL section_add_keyword(subsection, keyword)
2712 CALL keyword_release(keyword)
2713 !
2714 CALL keyword_create(keyword, __location__, name="PROJECTED_AREA_2", &
2715 description="Projected area squared density, A*A(r)", &
2716 repeats=.false., &
2717 type_of_var=logical_t, &
2718 default_l_val=.false., &
2719 lone_keyword_l_val=.true.)
2720 CALL section_add_keyword(subsection, keyword)
2721 CALL keyword_release(keyword)
2722 !
2723 CALL keyword_create(keyword, __location__, name="WINDING_NUMBER_2", &
2724 description="Winding number squared density, W*W(r)", &
2725 repeats=.false., &
2726 type_of_var=logical_t, &
2727 default_l_val=.false., &
2728 lone_keyword_l_val=.true.)
2729 CALL section_add_keyword(subsection, keyword)
2730 CALL keyword_release(keyword)
2731 !
2732 CALL keyword_create(keyword, __location__, name="WINDING_CYCLE_2", &
2733 description="Winding number squared density, W^2(r)", &
2734 repeats=.false., &
2735 type_of_var=logical_t, &
2736 default_l_val=.false., &
2737 lone_keyword_l_val=.true.)
2738 CALL section_add_keyword(subsection, keyword)
2739 CALL keyword_release(keyword)
2740 !
2741 CALL keyword_create(keyword, __location__, name="MOMENT_OF_INERTIA", &
2742 description="Moment of inertia density", &
2743 repeats=.false., &
2744 type_of_var=logical_t, &
2745 default_l_val=.false., &
2746 lone_keyword_l_val=.true.)
2747 CALL section_add_keyword(subsection, keyword)
2748 CALL keyword_release(keyword)
2749
2750 CALL section_add_subsection(section, subsection)
2751 CALL section_release(subsection)
2752 ! end of subsection RHO
2753
2754 CALL create_coord_section(subsection, "HELIUM")
2755 CALL section_add_subsection(section, subsection)
2756 CALL section_release(subsection)
2757
2758 CALL section_create(subsection, __location__, name="PERM", &
2759 description="Permutation state used for restart", &
2760 n_keywords=1, n_subsections=0, repeats=.false.)
2761 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2762 description="Specify particle index permutation for every "// &
2763 "helium atom", repeats=.true., usage="<INT> <INT> .. <INT>", &
2764 type_of_var=integer_t, n_var=-1)
2765 CALL section_add_keyword(subsection, keyword)
2766 CALL keyword_release(keyword)
2767 CALL section_add_subsection(section, subsection)
2768 CALL section_release(subsection)
2769
2770 CALL section_create(subsection, __location__, name="AVERAGES", &
2771 description="Average properties (used for restarts)", &
2772 n_keywords=7, n_subsections=0, repeats=.false.)
2773 CALL keyword_create(keyword, __location__, name="PROJECTED_AREA", &
2774 description="Projected area vector for all environments", &
2775 repeats=.true., usage="PROJECTED_AREA <REAL> <REAL> .. <REAL>", &
2776 type_of_var=real_t, n_var=-1)
2777 CALL section_add_keyword(subsection, keyword)
2778 CALL keyword_release(keyword)
2779 CALL keyword_create(keyword, __location__, name="PROJECTED_AREA_2", &
2780 description="Projected area vector squared for all environments", &
2781 repeats=.true., usage="PROJECTED_AREA_2 <REAL> <REAL> .. <REAL>", &
2782 type_of_var=real_t, n_var=-1)
2783 CALL section_add_keyword(subsection, keyword)
2784 CALL keyword_release(keyword)
2785 CALL keyword_create(keyword, __location__, name="WINDING_NUMBER_2", &
2786 description="Winding number vector squared for all environments", &
2787 repeats=.true., usage="WINDING_NUMBER_2 <REAL> <REAL> .. <REAL>", &
2788 type_of_var=real_t, n_var=-1)
2789 CALL section_add_keyword(subsection, keyword)
2790 CALL keyword_release(keyword)
2791 CALL keyword_create(keyword, __location__, name="MOMENT_OF_INERTIA", &
2792 description="Moment of inertia vector for all environments", &
2793 repeats=.true., usage="MOMENT_OF_INERTIA <REAL> <REAL> .. <REAL>", &
2794 type_of_var=real_t, n_var=-1)
2795 CALL section_add_keyword(subsection, keyword)
2796 CALL keyword_release(keyword)
2797 CALL keyword_create(keyword, __location__, name="RDF", &
2798 description="Radial distributions averaged over all environments", &
2799 repeats=.true., usage="RDF <REAL> <REAL> .. <REAL>", &
2800 type_of_var=real_t, n_var=-1)
2801 CALL section_add_keyword(subsection, keyword)
2802 CALL keyword_release(keyword)
2803 CALL keyword_create(keyword, __location__, name="RHO", &
2804 description="Spatial distributions averaged over all environments", &
2805 repeats=.true., usage="RHO <REAL> <REAL> .. <REAL>", &
2806 type_of_var=real_t, n_var=-1)
2807 CALL section_add_keyword(subsection, keyword)
2808 CALL keyword_release(keyword)
2809 CALL keyword_create(keyword, __location__, name="IWEIGHT", &
2810 description="Weight for the restarted quantities "// &
2811 "(number of MC steps used to calculate the accumulated averages)", &
2812 repeats=.false., &
2813 default_i_val=0)
2814 CALL section_add_keyword(subsection, keyword)
2815 CALL keyword_release(keyword)
2816 CALL section_add_subsection(section, subsection)
2817 CALL section_release(subsection)
2818
2819 CALL section_create(subsection, __location__, name="FORCE", &
2820 description="Forces exerted by the helium on the solute system"// &
2821 " (used for restarts)", &
2822 n_keywords=1, n_subsections=0, repeats=.false.)
2823 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2824 description="Number of real values should be 3 * "// &
2825 "<num_solute_atoms> * <num_solute_beads>", repeats=.true., &
2826 usage="<REAL> <REAL> .. <REAL>", type_of_var=real_t, &
2827 n_var=-1)
2828 CALL section_add_keyword(subsection, keyword)
2829 CALL keyword_release(keyword)
2830 CALL section_add_subsection(section, subsection)
2831 CALL section_release(subsection)
2832
2833 CALL section_create(subsection, __location__, name="RNG_STATE", &
2834 description="Random number generator state for all processors", &
2835 n_keywords=1, n_subsections=0, repeats=.false.)
2836 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2837 description="Three real arrays of DIMENSION(3,2) times two RNG "// &
2838 "streams - 36 real values per processor", &
2839 repeats=.true., usage="automatically filled, do not edit by hand", &
2840 type_of_var=real_t, n_var=-1)
2841 CALL section_add_keyword(subsection, keyword)
2842 CALL keyword_release(keyword)
2843 CALL section_add_subsection(section, subsection)
2844 CALL section_release(subsection)
2845
2846 CALL section_create(subsection, __location__, name="PRINT", &
2847 description="The section that controls the output of the helium code", &
2848 n_keywords=16, n_subsections=0, repeats=.false.)
2849
2850 ! *************************************************************************
2851 !> Printkeys for properties output
2852 ! *************************************************************************
2853 NULLIFY (print_key)
2854
2855 ! Properties printed at SILENT print level
2856 !
2857
2858 ! Properties printed at LOW print level
2859 !
2860 CALL cp_print_key_section_create(print_key, __location__, "ENERGY", &
2861 description="Controls the output of helium energies"// &
2862 " (averaged over MC step)", &
2863 print_level=low_print_level, common_iter_levels=1)
2864 CALL section_add_subsection(subsection, print_key)
2865 CALL section_release(print_key)
2866 !
2867 CALL cp_print_key_section_create(print_key, __location__, "PROJECTED_AREA_2_AVG", &
2868 description="Controls the output of the average projected area squared vector", &
2869 print_level=low_print_level, common_iter_levels=1)
2870 CALL section_add_subsection(subsection, print_key)
2871 CALL section_release(print_key)
2872 !
2873 CALL cp_print_key_section_create(print_key, __location__, "WINDING_NUMBER_2_AVG", &
2874 description="Controls the output of the average winding number vector squared", &
2875 print_level=low_print_level, common_iter_levels=1)
2876 CALL section_add_subsection(subsection, print_key)
2877 CALL section_release(print_key)
2878 !
2879 CALL cp_print_key_section_create(print_key, __location__, "MOMENT_OF_INERTIA_AVG", &
2880 description="Controls the output of the average moment of inertia vector", &
2881 print_level=low_print_level, common_iter_levels=1)
2882 CALL section_add_subsection(subsection, print_key)
2883 CALL section_release(print_key)
2884
2885 ! Properties printed at MEDIUM print level
2886 !
2887 CALL cp_print_key_section_create(print_key, __location__, "RDF", &
2888 description="Controls the output of helium radial distribution functions", &
2889 print_level=medium_print_level, common_iter_levels=1)
2890 CALL section_add_subsection(subsection, print_key)
2891 CALL section_release(print_key)
2892
2893 CALL cp_print_key_section_create(print_key, __location__, "RHO", &
2894 description="Controls the output of the helium density "// &
2895 "(Gaussian cube file format)", &
2896 each_iter_names=s2a("PINT"), each_iter_values=[100], &
2897 print_level=medium_print_level, common_iter_levels=1, &
2898 add_last=add_last_numeric)
2899 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
2900 description="Specifies the maximum number of backup copies.", &
2901 usage="BACKUP_COPIES {int}", &
2902 default_i_val=1)
2903 CALL section_add_keyword(print_key, keyword)
2904 CALL keyword_release(keyword)
2905 CALL section_add_subsection(subsection, print_key)
2906 CALL section_release(print_key)
2907 !
2908 CALL cp_print_key_section_create(print_key, __location__, "PROJECTED_AREA", &
2909 description="Controls the output of the projected area vector", &
2910 print_level=medium_print_level, common_iter_levels=1)
2911 CALL section_add_subsection(subsection, print_key)
2912 CALL section_release(print_key)
2913 !
2914 CALL cp_print_key_section_create(print_key, __location__, "WINDING_NUMBER", &
2915 description="Controls the output of the winding number vector", &
2916 print_level=medium_print_level, common_iter_levels=1)
2917 CALL section_add_subsection(subsection, print_key)
2918 CALL section_release(print_key)
2919 !
2920 CALL cp_print_key_section_create(print_key, __location__, "MOMENT_OF_INERTIA", &
2921 description="Controls the output of the moment of inertia vector", &
2922 print_level=medium_print_level, common_iter_levels=1)
2923 CALL section_add_subsection(subsection, print_key)
2924 CALL section_release(print_key)
2925 !
2926 CALL cp_print_key_section_create(print_key, __location__, "PLENGTH", &
2927 description="Controls the output of the helium permutation length", &
2928 print_level=medium_print_level, common_iter_levels=1)
2929 CALL section_add_subsection(subsection, print_key)
2930 CALL section_release(print_key)
2931
2932 CALL cp_print_key_section_create(print_key, __location__, "ACTION", &
2933 description="Controls the output of the total helium action", &
2934 print_level=medium_print_level, common_iter_levels=1)
2935 CALL section_add_subsection(subsection, print_key)
2936 CALL section_release(print_key)
2937
2938 ! Properties printed at HIGH print level
2939 !
2940 CALL cp_print_key_section_create(print_key, __location__, "COORDINATES", &
2941 description="Controls the output of helium coordinates", &
2942 print_level=high_print_level, common_iter_levels=1)
2943 CALL keyword_create(keyword, __location__, name="FORMAT", &
2944 description="Output file format for the coordinates", &
2945 usage="FORMAT (PDB|XYZ)", &
2946 default_i_val=fmt_id_pdb, &
2947 enum_c_vals=s2a("PDB", "XYZ"), &
2948 enum_i_vals=[fmt_id_pdb, fmt_id_xyz], &
2949 enum_desc=s2a("Bead coordinates and connectivity is written in PDB format", &
2950 "Only bead coordinates are written in XYZ format"))
2951 CALL section_add_keyword(print_key, keyword)
2952 CALL keyword_release(keyword)
2953 CALL section_add_subsection(subsection, print_key)
2954 CALL section_release(print_key)
2955 !
2956 CALL cp_print_key_section_create(print_key, __location__, "PERM", &
2957 description="Controls the output of the helium permutation state", &
2958 print_level=high_print_level, common_iter_levels=1)
2959 CALL keyword_create(keyword, __location__, name="FORMAT", &
2960 description="Output format for the permutation", &
2961 usage="FORMAT (CYCLE|PLAIN)", &
2962 default_i_val=perm_cycle, &
2963 enum_c_vals=s2a("CYCLE", "PLAIN"), &
2964 enum_i_vals=[perm_cycle, perm_plain], &
2965 enum_desc=s2a( &
2966 "Cycle notation with winding cycles enclosed"// &
2967 " in '[...]' and non-winding ones enclosed in '(...)'", &
2968 "Plain permutation output, i.e. P(1) ... P(N)"))
2969 CALL section_add_keyword(print_key, keyword)
2970 CALL keyword_release(keyword)
2971 CALL section_add_subsection(subsection, print_key)
2972 CALL section_release(print_key)
2973
2974 CALL cp_print_key_section_create(print_key, __location__, "FORCES", &
2975 description="Controls the output of the helium forces on the solute", &
2976 print_level=high_print_level, common_iter_levels=1)
2977 CALL section_add_subsection(subsection, print_key)
2978 CALL section_release(print_key)
2979
2980 ! Properties printed at DEBUG print level
2981 !
2982 CALL cp_print_key_section_create(print_key, __location__, "ACCEPTS", &
2983 description="Controls the output of the helium acceptance data", &
2984 print_level=debug_print_level, common_iter_levels=1)
2985 CALL section_add_subsection(subsection, print_key)
2986 CALL section_release(print_key)
2987 !
2988 CALL cp_print_key_section_create(print_key, __location__, "FORCES_INST", &
2989 description="Controls the output of the instantaneous helium forces on the solute", &
2990 print_level=debug_print_level, common_iter_levels=1)
2991 CALL section_add_subsection(subsection, print_key)
2992 CALL section_release(print_key)
2993
2994 CALL section_add_subsection(section, subsection)
2995 CALL section_release(subsection)
2996
2997 RETURN
2998 END SUBROUTINE create_helium_section
2999
3000END 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:1210
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::propagator_cmd
integer, parameter, public propagator_cmd
Definition input_constants.F:314
input_constants::helium_solute_intpot_mwater
integer, parameter, public helium_solute_intpot_mwater
Definition input_constants.F:332
input_constants::do_mc_virial
integer, parameter, public do_mc_virial
Definition input_constants.F:459
input_constants::fix_xz
integer, parameter, public fix_xz
Definition input_constants.F:1292
input_constants::helium_forces_average
integer, parameter, public helium_forces_average
Definition input_constants.F:340
input_constants::do_mc_gemc_nvt
integer, parameter, public do_mc_gemc_nvt
Definition input_constants.F:459
input_constants::helium_mdist_exponential
integer, parameter, public helium_mdist_exponential
Definition input_constants.F:361
input_constants::debug_lbfgs
integer, parameter, public debug_lbfgs
Definition input_constants.F:565
input_constants::helium_sampling_ceperley
integer, parameter, public helium_sampling_ceperley
Definition input_constants.F:357
input_constants::ls_3pnt
integer, parameter, public ls_3pnt
Definition input_constants.F:525
input_constants::helium_cell_shape_octahedron
integer, parameter, public helium_cell_shape_octahedron
Definition input_constants.F:327
input_constants::dimer_init_random
integer, parameter, public dimer_init_random
Definition input_constants.F:557
input_constants::default_minimization_method_id
integer, parameter, public default_minimization_method_id
Definition input_constants.F:549
input_constants::low_lbfgs
integer, parameter, public low_lbfgs
Definition input_constants.F:565
input_constants::helium_solute_intpot_none
integer, parameter, public helium_solute_intpot_none
Definition input_constants.F:332
input_constants::high_lbfgs
integer, parameter, public high_lbfgs
Definition input_constants.F:565
input_constants::perm_cycle
integer, parameter, public perm_cycle
Definition input_constants.F:368
input_constants::propagator_rpmd
integer, parameter, public propagator_rpmd
Definition input_constants.F:314
input_constants::integrate_exact
integer, parameter, public integrate_exact
Definition input_constants.F:319
input_constants::default_ts_method_id
integer, parameter, public default_ts_method_id
Definition input_constants.F:549
input_constants::medium_lbfgs
integer, parameter, public medium_lbfgs
Definition input_constants.F:565
input_constants::default_lbfgs_method_id
integer, parameter, public default_lbfgs_method_id
Definition input_constants.F:545
input_constants::dimer_init_molden
integer, parameter, public dimer_init_molden
Definition input_constants.F:557
input_constants::perm_plain
integer, parameter, public perm_plain
Definition input_constants.F:368
input_constants::helium_forces_last
integer, parameter, public helium_forces_last
Definition input_constants.F:340
input_constants::helium_mdist_gaussian
integer, parameter, public helium_mdist_gaussian
Definition input_constants.F:361
input_constants::fix_y
integer, parameter, public fix_y
Definition input_constants.F:1292
input_constants::fix_none
integer, parameter, public fix_none
Definition input_constants.F:1292
input_constants::helium_mdist_quadratic
integer, parameter, public helium_mdist_quadratic
Definition input_constants.F:361
input_constants::helium_mdist_uniform
integer, parameter, public helium_mdist_uniform
Definition input_constants.F:361
input_constants::fix_z
integer, parameter, public fix_z
Definition input_constants.F:1292
input_constants::default_bfgs_method_id
integer, parameter, public default_bfgs_method_id
Definition input_constants.F:545
input_constants::default_cg_method_id
integer, parameter, public default_cg_method_id
Definition input_constants.F:545
input_constants::default_dimer_method_id
integer, parameter, public default_dimer_method_id
Definition input_constants.F:554
input_constants::transformation_stage
integer, parameter, public transformation_stage
Definition input_constants.F:310
input_constants::helium_sampling_worm
integer, parameter, public helium_sampling_worm
Definition input_constants.F:357
input_constants::matrix_init_cholesky
integer, parameter, public matrix_init_cholesky
Definition input_constants.F:323
input_constants::silent_lbfgs
integer, parameter, public silent_lbfgs
Definition input_constants.F:565
input_constants::ls_2pnt
integer, parameter, public ls_2pnt
Definition input_constants.F:525
input_constants::ls_none
integer, parameter, public ls_none
Definition input_constants.F:525
input_constants::integrate_numeric
integer, parameter, public integrate_numeric
Definition input_constants.F:319
input_constants::ls_fit
integer, parameter, public ls_fit
Definition input_constants.F:525
input_constants::helium_mdist_singlev
integer, parameter, public helium_mdist_singlev
Definition input_constants.F:361
input_constants::ls_gold
integer, parameter, public ls_gold
Definition input_constants.F:525
input_constants::propagator_pimd
integer, parameter, public propagator_pimd
Definition input_constants.F:314
input_constants::do_mc_gemc_npt
integer, parameter, public do_mc_gemc_npt
Definition input_constants.F:459
input_constants::helium_cell_shape_cube
integer, parameter, public helium_cell_shape_cube
Definition input_constants.F:327
input_constants::fmt_id_pdb
integer, parameter, public fmt_id_pdb
Definition input_constants.F:392
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:159
input_constants::matrix_init_diagonal
integer, parameter, public matrix_init_diagonal
Definition input_constants.F:323
input_constants::fix_xy
integer, parameter, public fix_xy
Definition input_constants.F:1292
input_constants::do_mc_traditional
integer, parameter, public do_mc_traditional
Definition input_constants.F:459
input_constants::transformation_normal
integer, parameter, public transformation_normal
Definition input_constants.F:310
input_constants::helium_mdist_linear
integer, parameter, public helium_mdist_linear
Definition input_constants.F:361
input_constants::helium_solute_intpot_nnp
integer, parameter, public helium_solute_intpot_nnp
Definition input_constants.F:332
input_constants::propagator_bcmd
integer, parameter, public propagator_bcmd
Definition input_constants.F:314
input_constants::fix_yz
integer, parameter, public fix_yz
Definition input_constants.F:1292
input_constants::fix_x
integer, parameter, public fix_x
Definition input_constants.F:1292
input_constants::fmt_id_xyz
integer, parameter, public fmt_id_xyz
Definition input_constants.F:392
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:159
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:72
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:297
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:440
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:511
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:567
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