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