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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 2000-2025 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="ENSEMBLE (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 Space Group Symmetry analysis
882 CALL keyword_create( &
883 keyword, __location__, name="SHOW_SPACE_GROUP", &
884 description="Detect and show space group of the system after optimization. "// &
885 "It works for supercell. It does not affect/reduce computational cost. "// &
886 "Use EPS_SYMMETRY to adjust the detection threshold.", &
887 usage="SHOW_SPACE_GROUP .TRUE.", &
888 default_l_val=.false., lone_keyword_l_val=.true., repeats=.false.)
889 CALL section_add_keyword(section, keyword)
890 CALL keyword_release(keyword)
891
892 ! collects keywords related to precision for finding the space group
893 CALL keyword_create( &
894 keyword, __location__, name="EPS_SYMMETRY", &
895 description="Accuracy for space group determination. EPS_SYMMETRY is dimensionless. "// &
896 "Roughly speaking, two scaled (fractional) atomic positions v1, v2 are considered identical if |v1 - v2| < EPS_SYMMETRY. ", &
897 usage="EPS_SYMMETRY {REAL}", &
898 default_r_val=1.e-4_dp, repeats=.false.)
899 CALL section_add_keyword(section, keyword)
900 CALL keyword_release(keyword)
901
902 ! collects keywords related to reduction of symmetry due to an external field
903 CALL keyword_create( &
904 keyword, __location__, name="SYMM_REDUCTION", &
905 description="Direction of the external static electric field. "// &
906 "Some symmetry operations are not compatible with the direction of an electric field. "// &
907 "These operations are used when enforcing the space group.", &
908 usage="SYMM_REDUCTION 0.0 0.0 0.0", &
909 repeats=.false., n_var=3, &
910 type_of_var=real_t, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
911 CALL section_add_keyword(section, keyword)
912 CALL keyword_release(keyword)
913
914 ! collects keywords related to ranges of atoms to symmetrize
915 CALL keyword_create( &
916 keyword, __location__, name="SYMM_EXCLUDE_RANGE", &
917 description="Range of atoms to exclude from space group symmetry. "// &
918 "These atoms are excluded from both identification and enforcement. "// &
919 "This keyword can be repeated.", &
920 repeats=.true., usage="SYMM_EXCLUDE_RANGE {Int} {Int}", type_of_var=integer_t, n_var=2)
921 CALL section_add_keyword(section, keyword)
922 CALL keyword_release(keyword)
923
924 CALL keyword_create( &
925 keyword, __location__, name="SPGR_PRINT_ATOMS", &
926 description="Print equivalent atoms list for each space group symmetry operation.", &
927 default_l_val=.false., lone_keyword_l_val=.true.)
928 CALL section_add_keyword(section, keyword)
929 CALL keyword_release(keyword)
930
931 CALL create_lbfgs_section(subsection)
932 CALL section_add_subsection(section, subsection)
933 CALL section_release(subsection)
934
935 CALL create_cg_section(subsection)
936 CALL section_add_subsection(section, subsection)
937 CALL section_release(subsection)
938
939 CALL create_bfgs_section(subsection, use_model_hessian)
940 CALL section_add_subsection(section, subsection)
941 CALL section_release(subsection)
942
943 IF (.NOT. just_optimizers) THEN
944 ! Transition states section
945 CALL create_ts_section(subsection)
946 CALL section_add_subsection(section, subsection)
947 CALL section_release(subsection)
948
949 ! Create the PRINT subsection
950 NULLIFY (subsection)
951 CALL section_create(subsection, __location__, name="PRINT", &
952 description="Controls the printing properties during a geometry optimization run", &
953 n_keywords=0, n_subsections=1, repeats=.true.)
954 NULLIFY (print_key)
955 CALL cp_print_key_section_create( &
956 print_key, __location__, "program_run_info", &
957 description="Controls the printing of basic information during the Geometry Optimization", &
958 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
959 CALL section_add_subsection(subsection, print_key)
960 CALL section_release(print_key)
961 CALL section_add_subsection(section, subsection)
962 CALL section_release(subsection)
963 END IF
964
965 END SUBROUTINE create_geoopt_section
966
967! **************************************************************************************************
968!> \brief creates the section for the shell-core optimization
969!> \param section the section to be created
970!> \author Caino
971! **************************************************************************************************
972 SUBROUTINE create_shellcore_opt_section(section)
973 TYPE(section_type), POINTER :: section
974
975 TYPE(section_type), POINTER :: print_key, subsection
976
977 CALL create_geoopt_section( &
978 section, __location__, label="SHELL_OPT", &
979 description="This section sets the environment for the optimization of the shell-core distances"// &
980 " that might turn to be necessary along a MD run using a shell-model potential."// &
981 " The optimization procedure is activated when at least one of the shell-core"// &
982 " pairs becomes too elongated, i.e. when the assumption of point dipole is not longer valid.", &
983 just_optimizers=.true., &
984 use_model_hessian=.false.)
985
986 NULLIFY (print_key, subsection)
987
988 ! Create the PRINT subsection
989 NULLIFY (subsection)
990 CALL section_create(subsection, __location__, name="PRINT", &
991 description="Controls the printing properties during a shell-core optimization procedure", &
992 n_keywords=0, n_subsections=1, repeats=.true.)
993 NULLIFY (print_key)
994 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
995 description="Controls the printing of basic information during the Optimization", &
996 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
997 CALL section_add_subsection(subsection, print_key)
998 CALL section_release(print_key)
999 CALL section_add_subsection(section, subsection)
1000 CALL section_release(subsection)
1001
1002 END SUBROUTINE create_shellcore_opt_section
1003
1004! **************************************************************************************************
1005!> \brief creates the section for the cell optimization
1006!> \param section the section to be created
1007!> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
1008! **************************************************************************************************
1009 SUBROUTINE create_cell_opt_section(section)
1010 TYPE(section_type), POINTER :: section
1011
1012 TYPE(keyword_type), POINTER :: keyword
1013 TYPE(section_type), POINTER :: print_key, subsection
1014
1015 CALL create_geoopt_section(section, __location__, label="CELL_OPT", &
1016 description="This section sets the environment for the optimization of the simulation cell."// &
1017 " Two possible schemes are available: (1) Zero temperature optimization;"// &
1018 " (2) Finite temperature optimization.", &
1019 just_optimizers=.true., &
1020 use_model_hessian=.false.)
1021
1022 NULLIFY (keyword, print_key, subsection)
1023 CALL keyword_create( &
1024 keyword, __location__, name="TYPE", &
1025 description="Specify which kind of method to use for the optimization of the simulation cell", &
1026 usage="TYPE (GEO_OPT|MD|DIRECT_CELL_OPT)", &
1027 enum_c_vals=s2a("GEO_OPT", "MD", "DIRECT_CELL_OPT"), &
1028 enum_desc=s2a( &
1029 "Performs a geometry optimization (the GEO_OPT section must be defined) between cell optimization steps."// &
1030 " The stress tensor is computed at the optimized geometry.", &
1031 "Performs a molecular dynamics run (the MD section needs must defined) for computing the stress tensor"// &
1032 " used for the cell optimization.", &
1033 "Performs a geometry and cell optimization at the same time."// &
1034 " The stress tensor is computed at every step"), &
1035 enum_i_vals=(/default_cell_geo_opt_id, default_cell_md_id, default_cell_direct_id/), &
1036 default_i_val=default_cell_direct_id)
1037 CALL section_add_keyword(section, keyword)
1038 CALL keyword_release(keyword)
1039
1040 CALL keyword_create( &
1041 keyword, __location__, name="EXTERNAL_PRESSURE", &
1042 description="Specifies the external pressure (1 value or the full 9 components of the pressure tensor) "// &
1043 "applied during the cell optimization.", &
1044 usage="EXTERNAL_PRESSURE {REAL} .. {REAL}", unit_str="bar", &
1045 default_r_vals=(/cp_unit_to_cp2k(100.0_dp, "bar"), 0.0_dp, 0.0_dp, &
1046 0.0_dp, cp_unit_to_cp2k(100.0_dp, "bar"), 0.0_dp, &
1047 0.0_dp, 0.0_dp, cp_unit_to_cp2k(100.0_dp, "bar")/), n_var=-1)
1048 CALL section_add_keyword(section, keyword)
1049 CALL keyword_release(keyword)
1050
1051 CALL keyword_create( &
1052 keyword, __location__, name="KEEP_ANGLES", &
1053 description="Keep angles between the cell vectors constant, but allow the lengths of the"// &
1054 " cell vectors to change independently."// &
1055 " Albeit general, this is most useful for triclinic cells, to enforce higher symmetry, see KEEP_SYMMETRY.", &
1056 usage="KEEP_ANGLES TRUE", default_l_val=.false., lone_keyword_l_val=.true.)
1057 CALL section_add_keyword(section, keyword)
1058 CALL keyword_release(keyword)
1059
1060 CALL keyword_create(keyword, __location__, name="KEEP_SYMMETRY", &
1061 description="Keep the requested initial cell symmetry (e.g. during a cell optimisation). "// &
1062 "The initial symmetry must be specified in the &CELL section.", &
1063 usage="KEEP_SYMMETRY yes", default_l_val=.false., lone_keyword_l_val=.true.)
1064 CALL section_add_keyword(section, keyword)
1065 CALL keyword_release(keyword)
1066
1067 CALL keyword_create( &
1068 keyword, __location__, name="CONSTRAINT", &
1069 description="Imposes a constraint on the pressure tensor by fixing the specified cell components.", &
1070 usage="CONSTRAINT (none|x|y|z|xy|xz|yz)", &
1071 enum_desc=s2a("Fix nothing", &
1072 "Fix only x component", &
1073 "Fix only y component", &
1074 "Fix only z component", &
1075 "Fix x and y component", &
1076 "Fix x and z component", &
1077 "Fix y and z component"), &
1078 enum_c_vals=s2a("NONE", "X", "Y", "Z", "XY", "XZ", "YZ"), &
1079 enum_i_vals=(/fix_none, fix_x, fix_y, fix_z, fix_xy, fix_xz, fix_yz/), &
1080 default_i_val=fix_none)
1081 CALL section_add_keyword(section, keyword)
1082 CALL keyword_release(keyword)
1083
1084 CALL keyword_create(keyword, __location__, name="PRESSURE_TOLERANCE", &
1085 description="Specifies the Pressure tolerance (compared to the external pressure) to achieve "// &
1086 "during the cell optimization.", &
1087 usage="PRESSURE_TOLERANCE {REAL}", unit_str="bar", &
1088 default_r_val=cp_unit_to_cp2k(100.0_dp, "bar"))
1089 CALL section_add_keyword(section, keyword)
1090 CALL keyword_release(keyword)
1091
1092 ! Create the PRINT subsection
1093 NULLIFY (subsection)
1094 CALL section_create(subsection, __location__, name="PRINT", &
1095 description="Controls the printing properties during a geometry optimization run", &
1096 n_keywords=0, n_subsections=1, repeats=.true.)
1097 NULLIFY (print_key)
1098 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
1099 description="Controls the printing of basic information during the Geometry Optimization", &
1100 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1101 CALL section_add_subsection(subsection, print_key)
1102 CALL section_release(print_key)
1103 CALL cp_print_key_section_create(print_key, __location__, "cell", &
1104 description="Controls the printing of the cell eveytime a calculation using a new cell is started.", &
1105 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__", &
1106 unit_str="angstrom")
1107 CALL section_add_subsection(subsection, print_key)
1108 CALL section_release(print_key)
1109 CALL section_add_subsection(section, subsection)
1110 CALL section_release(subsection)
1111
1112 END SUBROUTINE create_cell_opt_section
1113
1114! **************************************************************************************************
1115!> \brief creates the section for tuning transition states search
1116!> \param section the section to be created
1117!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1118! **************************************************************************************************
1119 SUBROUTINE create_ts_section(section)
1120 TYPE(section_type), POINTER :: section
1121
1122 TYPE(keyword_type), POINTER :: keyword
1123 TYPE(section_type), POINTER :: print_key, subsection, subsection2, &
1124 subsection3
1125
1126! Create the Transition State subsection
1127
1128 NULLIFY (section, keyword, subsection, subsection2)
1129 CALL section_create(section, __location__, name="TRANSITION_STATE", &
1130 description="Specifies parameters to perform a transition state search", &
1131 n_keywords=0, n_subsections=1, repeats=.false.)
1132
1133 CALL keyword_create(keyword, __location__, name="METHOD", &
1134 description="Specify which kind of method to use for locating transition states", &
1135 citations=(/henkelman1999/), &
1136 usage="METHOD (DIMER)", &
1137 enum_c_vals=s2a("DIMER"), &
1138 enum_desc=s2a("Uses the dimer method to optimize transition states."), &
1139 enum_i_vals=(/default_dimer_method_id/), &
1140 default_i_val=default_dimer_method_id)
1141 CALL section_add_keyword(section, keyword)
1142 CALL keyword_release(keyword)
1143
1144 CALL section_create(subsection, __location__, name="DIMER", &
1145 description="Specifies parameters for Dimer Method", &
1146 n_keywords=0, n_subsections=1, repeats=.false.)
1147
1148 CALL keyword_create(keyword, __location__, name="DR", &
1149 description="This keyword sets the value for the DR parameter.", &
1150 usage="DR {real}", unit_str='angstrom', &
1151 default_r_val=cp_unit_to_cp2k(0.01_dp, "angstrom"))
1152 CALL section_add_keyword(subsection, keyword)
1153 CALL keyword_release(keyword)
1154
1155 CALL keyword_create(keyword, __location__, name="INTERPOLATE_GRADIENT", &
1156 description="This keyword controls the interpolation of the gradient whenever possible"// &
1157 " during the optimization of the Dimer. The use of this keywords saves 1 evaluation"// &
1158 " of energy/forces.", usage="INTERPOLATE_GRADIENT {logical}", default_l_val=.true., &
1159 lone_keyword_l_val=.true.)
1160 CALL section_add_keyword(subsection, keyword)
1161 CALL keyword_release(keyword)
1162
1163 CALL keyword_create(keyword, __location__, name="ANGLE_TOLERANCE", &
1164 description="This keyword sets the value of the tolerance angle for the line search"// &
1165 " performed to optimize the orientation of the dimer.", &
1166 usage="ANGLE_TOLERANCE {real}", unit_str='rad', &
1167 default_r_val=cp_unit_to_cp2k(5.0_dp, "deg"))
1168 CALL section_add_keyword(subsection, keyword)
1169 CALL keyword_release(keyword)
1170
1171 CALL keyword_create(keyword, __location__, name="K-DIMER", &
1172 description="This keyword activates the constrained k-dimer translation"// &
1173 " J. Chem. Phys. 141, 164111 (2014).", &
1174 citations=(/henkelman2014/), &
1175 usage="K-DIMER {logica}", &
1176 default_l_val=.false., &
1177 lone_keyword_l_val=.false.)
1178 CALL section_add_keyword(subsection, keyword)
1179 CALL keyword_release(keyword)
1180
1181 CALL keyword_create(keyword, __location__, name="BETA", &
1182 description="Exponential factor for the switching function used in K-DIMER", &
1183 usage="BETA {real}", &
1184 default_r_val=5.0_dp, &
1185 lone_keyword_r_val=5.0_dp)
1186 CALL section_add_keyword(subsection, keyword)
1187 CALL keyword_release(keyword)
1188
1189 CALL create_geoopt_section( &
1190 subsection2, __location__, label="ROT_OPT", &
1191 description="This section sets the environment for the optimization of the rotation of the Dimer.", &
1192 just_optimizers=.true., &
1193 use_model_hessian=.false.)
1194 NULLIFY (subsection3)
1195 CALL section_create(subsection3, __location__, name="PRINT", &
1196 description="Controls the printing properties during the dimer rotation optimization run", &
1197 n_keywords=0, n_subsections=1, repeats=.true.)
1198 NULLIFY (print_key)
1199
1200 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1201 description="Controls the printing of basic information during the Geometry Optimization", &
1202 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1203 CALL section_add_subsection(subsection3, print_key)
1204 CALL section_release(print_key)
1205
1206 CALL cp_print_key_section_create(print_key, __location__, "ROTATIONAL_INFO", &
1207 description="Controls the printing basic info during the cleaning of the "// &
1208 "rotational degrees of freedom.", print_level=low_print_level, &
1209 add_last=add_last_numeric, filename="__STD_OUT__")
1210 CALL keyword_create(keyword, __location__, name="COORDINATES", &
1211 description="Prints atomic coordinates after rotation", &
1212 default_l_val=.false., lone_keyword_l_val=.true.)
1213 CALL section_add_keyword(print_key, keyword)
1214 CALL keyword_release(keyword)
1215 CALL section_add_subsection(subsection3, print_key)
1216 CALL section_release(print_key)
1217
1218 CALL section_add_subsection(subsection2, subsection3)
1219 CALL section_release(subsection3)
1220 CALL section_add_subsection(subsection, subsection2)
1221 CALL section_release(subsection2)
1222
1223 CALL section_create(subsection2, __location__, name="DIMER_VECTOR", &
1224 description="Specifies the initial dimer vector (used frequently to restart DIMER calculations)."// &
1225 " If not provided the starting orientation of the dimer is chosen randomly.", &
1226 n_keywords=0, n_subsections=1, repeats=.false.)
1227 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1228 description="Specify on each line the components of the dimer vector.", repeats=.true., &
1229 usage="{Real} {Real} {Real}", type_of_var=real_t, n_var=-1)
1230 CALL section_add_keyword(subsection2, keyword)
1231 CALL keyword_release(keyword)
1232 CALL section_add_subsection(subsection, subsection2)
1233 CALL section_release(subsection2)
1234
1235 CALL section_add_subsection(section, subsection)
1236 CALL section_release(subsection)
1237
1238 END SUBROUTINE create_ts_section
1239
1240! **************************************************************************************************
1241!> \brief creates the BFGS section
1242!> \param section the section to be created
1243!> \param use_model_hessian ...
1244!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1245! **************************************************************************************************
1246 SUBROUTINE create_bfgs_section(section, use_model_hessian)
1247 TYPE(section_type), POINTER :: section
1248 LOGICAL, INTENT(IN) :: use_model_hessian
1249
1250 TYPE(keyword_type), POINTER :: keyword
1251 TYPE(section_type), POINTER :: print_key
1252
1253! create the BFGS subsection
1254
1255 NULLIFY (section, keyword, print_key)
1256 CALL section_create(section, __location__, name="BFGS", &
1257 description="Provides parameters to tune the BFGS optimization", &
1258 n_keywords=0, n_subsections=1, repeats=.false.)
1259
1260 CALL keyword_create(keyword, __location__, name="TRUST_RADIUS", &
1261 description="Trust radius used in BFGS. Previously set to 0.1. "// &
1262 "Large values can lead to instabilities", &
1263 usage="TRUST_RADIUS {real}", unit_str='angstrom', &
1264 default_r_val=cp_unit_to_cp2k(0.25_dp, "angstrom"))
1265 CALL section_add_keyword(section, keyword)
1266 CALL keyword_release(keyword)
1267
1268 CALL keyword_create(keyword, __location__, name="USE_MODEL_HESSIAN", &
1269 description="Uses a model Hessian as initial guess instead of a unit matrix."// &
1270 " Should lead in general to improved convergence might be switched off for exotic cases", &
1271 usage="USE_MODEL_HESSIAN", &
1272 default_l_val=use_model_hessian, lone_keyword_l_val=.true.)
1273 CALL section_add_keyword(section, keyword)
1274 CALL keyword_release(keyword)
1275
1276 CALL keyword_create(keyword, __location__, name="USE_RAT_FUN_OPT", &
1277 description="Includes a rational function optimization to determine the step."// &
1278 " Previously default but did not improve convergence in many cases", &
1279 usage="USE_RAT_FUN_OPT", &
1280 default_l_val=.false., lone_keyword_l_val=.true.)
1281 CALL section_add_keyword(section, keyword)
1282 CALL keyword_release(keyword)
1283
1284 CALL keyword_create(keyword, __location__, name="RESTART_HESSIAN", &
1285 description="Controls the reading of the initial Hessian from file.", &
1286 usage="RESTART_HESSIAN", &
1287 default_l_val=.false., lone_keyword_l_val=.true.)
1288 CALL section_add_keyword(section, keyword)
1289 CALL keyword_release(keyword)
1290
1291 CALL keyword_create(keyword, __location__, name="RESTART_FILE_NAME", &
1292 description="Specifies the name of the file used to read the initial Hessian.", &
1293 usage="RESTART_FILE_NAME {filename}", &
1294 default_lc_val="")
1295 CALL section_add_keyword(section, keyword)
1296 CALL keyword_release(keyword)
1297
1298 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1299 description="Controls the printing of Hessian Restart file", &
1300 print_level=low_print_level, add_last=add_last_numeric, filename="BFGS", &
1301 common_iter_levels=2)
1302 CALL section_add_subsection(section, print_key)
1303 CALL section_release(print_key)
1304
1305 END SUBROUTINE create_bfgs_section
1306
1307! **************************************************************************************************
1308!> \brief creates the CG section
1309!> \param section the section to be created
1310!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1311! **************************************************************************************************
1312 SUBROUTINE create_cg_section(section)
1313 TYPE(section_type), POINTER :: section
1314
1315 TYPE(keyword_type), POINTER :: keyword
1316 TYPE(section_type), POINTER :: subsection, subsubsection
1317
1318! create the CG subsection
1319
1320 NULLIFY (section, subsection, subsubsection, keyword)
1321 CALL section_create(section, __location__, name="CG", &
1322 description="Provides parameters to tune the conjugate gradient optimization", &
1323 n_keywords=0, n_subsections=1, repeats=.false.)
1324
1325 CALL keyword_create(keyword, __location__, name="MAX_STEEP_STEPS", &
1326 description="Maximum number of steepest descent steps before starting the"// &
1327 " conjugate gradients optimization.", &
1328 usage="MAX_STEEP_STEPS {integer}", &
1329 default_i_val=0)
1330 CALL section_add_keyword(section, keyword)
1331 CALL keyword_release(keyword)
1332
1333 CALL keyword_create(keyword, __location__, name="RESTART_LIMIT", &
1334 description="Cosine of the angle between two consecutive searching directions."// &
1335 " If the angle during a CG optimization is less than the one corresponding to"// &
1336 " to the RESTART_LIMIT the CG is reset and one step of steepest descent is"// &
1337 " performed.", &
1338 usage="RESTART_LIMIT {real}", &
1339 default_r_val=0.9_dp)
1340 CALL section_add_keyword(section, keyword)
1341 CALL keyword_release(keyword)
1342
1343 CALL keyword_create(keyword, __location__, name="FLETCHER_REEVES", &
1344 description="Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients", &
1345 usage="FLETCHER_REEVES", &
1346 default_l_val=.false., lone_keyword_l_val=.true.)
1347 CALL section_add_keyword(section, keyword)
1348 CALL keyword_release(keyword)
1349
1350 ! Line Search section
1351 CALL section_create(subsection, __location__, name="LINE_SEARCH", &
1352 description="Provides parameters to tune the line search during the conjugate gradient optimization", &
1353 n_keywords=0, n_subsections=1, repeats=.false.)
1354
1355 CALL keyword_create(keyword, __location__, name="TYPE", &
1356 description="1D line search algorithm to be used with the CG optimizer,"// &
1357 " in increasing order of robustness and cost. ", &
1358 usage="TYPE GOLD", &
1359 default_i_val=ls_gold, &
1360 enum_c_vals=s2a("NONE", "2PNT", "3PNT", "GOLD", "FIT"), &
1361 enum_desc=s2a("take fixed length steps", &
1362 "extrapolate based on 2 points", &
1363 "extrapolate based on on 3 points", &
1364 "perform 1D golden section search of the minimum (very expensive)", &
1365 "perform 1D fit of a parabola on several evaluation of energy "// &
1366 "(very expensive and more robust vs numerical noise)"), &
1367 enum_i_vals=(/ls_none, ls_2pnt, ls_3pnt, ls_gold, ls_fit/))
1368 CALL section_add_keyword(subsection, keyword)
1369 CALL keyword_release(keyword)
1370
1371 ! 2PNT
1372 NULLIFY (subsubsection)
1373 CALL section_create(subsubsection, __location__, name="2PNT", &
1374 description="Provides parameters to tune the line search for the two point based line search.", &
1375 n_keywords=0, n_subsections=1, repeats=.false.)
1376
1377 CALL keyword_create(keyword, __location__, name="MAX_ALLOWED_STEP", &
1378 description="Max allowed value for the line search step.", &
1379 usage="MAX_ALLOWED_STEP {real}", unit_str="internal_cp2k", &
1380 default_r_val=0.25_dp)
1381 CALL section_add_keyword(subsubsection, keyword)
1382 CALL keyword_release(keyword)
1383
1384 CALL keyword_create( &
1385 keyword, __location__, name="LINMIN_GRAD_ONLY", &
1386 description="Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).", &
1387 usage="LINMIN_GRAD_ONLY T", &
1388 default_l_val=.false., lone_keyword_l_val=.true.)
1389 CALL section_add_keyword(subsubsection, keyword)
1390 CALL keyword_release(keyword)
1391
1392 CALL section_add_subsection(subsection, subsubsection)
1393 CALL section_release(subsubsection)
1394
1395 ! GOLD
1396 NULLIFY (subsubsection)
1397 CALL section_create(subsubsection, __location__, name="GOLD", &
1398 description="Provides parameters to tune the line search for the gold search.", &
1399 n_keywords=0, n_subsections=1, repeats=.false.)
1400
1401 CALL keyword_create(keyword, __location__, name="INITIAL_STEP", &
1402 description="Initial step size used, e.g. for bracketing or minimizers. "// &
1403 "Might need to be reduced for systems with close contacts", &
1404 usage="INITIAL_STEP {real}", unit_str="internal_cp2k", &
1405 default_r_val=0.2_dp)
1406 CALL section_add_keyword(subsubsection, keyword)
1407 CALL keyword_release(keyword)
1408
1409 CALL keyword_create(keyword, __location__, name="BRACK_LIMIT", &
1410 description="Limit in 1D bracketing during line search in Conjugate Gradients Optimization.", &
1411 usage="BRACK_LIMIT {real}", unit_str="internal_cp2k", &
1412 default_r_val=100.0_dp)
1413 CALL section_add_keyword(subsubsection, keyword)
1414 CALL keyword_release(keyword)
1415
1416 CALL keyword_create(keyword, __location__, name="BRENT_TOL", &
1417 description="Tolerance requested during Brent line search in Conjugate Gradients Optimization.", &
1418 usage="BRENT_TOL {real}", unit_str="internal_cp2k", &
1419 default_r_val=0.01_dp)
1420 CALL section_add_keyword(subsubsection, keyword)
1421 CALL keyword_release(keyword)
1422
1423 CALL keyword_create(keyword, __location__, name="BRENT_MAX_ITER", &
1424 description="Maximum number of iterations in brent algorithm "// &
1425 "(used for the line search in Conjugated Gradients Optimization)", &
1426 usage="BRENT_MAX_ITER {integer}", &
1427 default_i_val=100)
1428 CALL section_add_keyword(subsubsection, keyword)
1429 CALL keyword_release(keyword)
1430 CALL section_add_subsection(subsection, subsubsection)
1431 CALL section_release(subsubsection)
1432
1433 CALL section_add_subsection(section, subsection)
1434 CALL section_release(subsection)
1435 END SUBROUTINE create_cg_section
1436
1437! **************************************************************************************************
1438!> \brief creates the LBFGS section
1439!> \param section the section to be created
1440!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1441! **************************************************************************************************
1442 SUBROUTINE create_lbfgs_section(section)
1443 TYPE(section_type), POINTER :: section
1444
1445 TYPE(keyword_type), POINTER :: keyword
1446
1447! create the LBFGS section
1448
1449 NULLIFY (section, keyword)
1450 CALL section_create(section, __location__, name="LBFGS", &
1451 description="Provides parameters to tune the limited memory BFGS (LBFGS) optimization", &
1452 n_keywords=0, n_subsections=1, repeats=.false., &
1453 citations=(/byrd1995/))
1454
1455 CALL keyword_create(keyword, __location__, name="MAX_H_RANK", &
1456 description="Maximum rank (and consequently size) of the "// &
1457 "approximate Hessian matrix used by the LBFGS optimizer. "// &
1458 "Larger values (e.g. 30) will accelerate the convergence behaviour "// &
1459 "at the cost of a larger memory consumption.", &
1460 usage="MAX_H_RANK {integer}", &
1461 default_i_val=5)
1462 CALL section_add_keyword(section, keyword)
1463 CALL keyword_release(keyword)
1464
1465 CALL keyword_create(keyword, __location__, name="MAX_F_PER_ITER", &
1466 description="Maximum number of force evaluations per iteration"// &
1467 " (used for the line search)", &
1468 usage="MAX_F_PER_ITER {integer}", &
1469 default_i_val=20)
1470 CALL section_add_keyword(section, keyword)
1471 CALL keyword_release(keyword)
1472
1473 CALL keyword_create(keyword, __location__, name="WANTED_PROJ_GRADIENT", &
1474 description="Convergence criterion (overrides the general ones):"// &
1475 " Requested norm threshold of the gradient multiplied"// &
1476 " by the approximate Hessian.", &
1477 usage="WANTED_PROJ_GRADIENT {real}", unit_str="internal_cp2k", &
1478 default_r_val=1.0e-16_dp)
1479 CALL section_add_keyword(section, keyword)
1480 CALL keyword_release(keyword)
1481
1482 CALL keyword_create(keyword, __location__, name="WANTED_REL_F_ERROR", &
1483 description="Convergence criterion (overrides the general ones):"// &
1484 " Requested relative error on the objective function"// &
1485 " of the optimizer (the energy)", &
1486 usage="WANTED_REL_F_ERROR {real}", unit_str="internal_cp2k", &
1487 default_r_val=1.0e-16_dp)
1488 CALL section_add_keyword(section, keyword)
1489 CALL keyword_release(keyword)
1490
1491 CALL keyword_create( &
1492 keyword, __location__, name="TRUST_RADIUS", &
1493 description="Trust radius used in LBFGS. Not completely in depth tested. Negativ values means no trust radius is used.", &
1494 usage="TRUST_RADIUS {real}", unit_str='angstrom', &
1495 default_r_val=-1.0_dp)
1496 CALL section_add_keyword(section, keyword)
1497 CALL keyword_release(keyword)
1498
1499 END SUBROUTINE create_lbfgs_section
1500
1501! **************************************************************************************************
1502!> \brief creates the flexible_partitioning section
1503!> \param section the section to be created
1504!> \author Joost VandeVondele [04.2006]
1505! **************************************************************************************************
1506 SUBROUTINE create_fp_section(section)
1507 TYPE(section_type), POINTER :: section
1508
1509 TYPE(keyword_type), POINTER :: keyword
1510 TYPE(section_type), POINTER :: print_key
1511
1512 cpassert(.NOT. ASSOCIATED(section))
1513 CALL section_create(section, __location__, name="FLEXIBLE_PARTITIONING", &
1514 description="This section sets up flexible_partitioning", &
1515 n_keywords=1, n_subsections=1, repeats=.false.)
1516
1517 NULLIFY (keyword, print_key)
1518
1519 CALL keyword_create(keyword, __location__, name="CENTRAL_ATOM", &
1520 description="Specifies the central atom.", &
1521 usage="CENTRAL_ATOM {integer}", &
1522 n_var=1, type_of_var=integer_t)
1523 CALL section_add_keyword(section, keyword)
1524 CALL keyword_release(keyword)
1525
1526 CALL keyword_create(keyword, __location__, name="INNER_ATOMS", &
1527 description="Specifies the list of atoms that should remain close to the central atom.", &
1528 usage="INNER_ATOMS {integer} {integer} .. {integer}", &
1529 n_var=-1, type_of_var=integer_t)
1530 CALL section_add_keyword(section, keyword)
1531 CALL keyword_release(keyword)
1532
1533 CALL keyword_create(keyword, __location__, name="OUTER_ATOMS", &
1534 description="Specifies the list of atoms that should remain far from the central atom.", &
1535 usage="OUTER_ATOMS {integer} {integer} .. {integer}", &
1536 n_var=-1, type_of_var=integer_t)
1537 CALL section_add_keyword(section, keyword)
1538 CALL keyword_release(keyword)
1539
1540 CALL keyword_create(keyword, __location__, name="INNER_RADIUS", &
1541 description="radius of the inner wall", &
1542 usage="INNER_RADIUS {real} ", type_of_var=real_t, &
1543 n_var=1, unit_str="angstrom")
1544 CALL section_add_keyword(section, keyword)
1545 CALL keyword_release(keyword)
1546
1547 CALL keyword_create(keyword, __location__, name="OUTER_RADIUS", &
1548 description="radius of the outer wall", &
1549 usage="OUTER_RADIUS {real} ", type_of_var=real_t, &
1550 n_var=1, unit_str="angstrom")
1551 CALL section_add_keyword(section, keyword)
1552 CALL keyword_release(keyword)
1553
1554 CALL keyword_create(keyword, __location__, name="STRENGTH", &
1555 description="Sets the force constant of the repulsive harmonic potential", &
1556 usage="STRENGTH 1.0", default_r_val=1.0_dp)
1557 CALL section_add_keyword(section, keyword)
1558 CALL keyword_release(keyword)
1559
1560 CALL keyword_create(keyword, __location__, name="BIAS", &
1561 description="If a bias potential counter-acting the weight term should be applied (recommended).", &
1562 usage="BIAS F", default_l_val=.true., lone_keyword_l_val=.true.)
1563 CALL section_add_keyword(section, keyword)
1564 CALL keyword_release(keyword)
1565
1566 CALL keyword_create(keyword, __location__, name="TEMPERATURE", &
1567 description="Sets the temperature parameter that is used in the baising potential."// &
1568 " It is recommended to use the actual simulation temperature", &
1569 usage="TEMPERATURE 300", default_r_val=300.0_dp, unit_str='K')
1570 CALL section_add_keyword(section, keyword)
1571 CALL keyword_release(keyword)
1572
1573 CALL keyword_create(keyword, __location__, name="SMOOTH_WIDTH", &
1574 description="Sets the width of the smooth counting function.", &
1575 usage="SMOOTH_WIDTH 0.2", default_r_val=0.02_dp, unit_str='angstrom')
1576 CALL section_add_keyword(section, keyword)
1577 CALL keyword_release(keyword)
1578
1579 CALL cp_print_key_section_create(print_key, __location__, "WEIGHTS", &
1580 description="Controls the printing of FP info during flexible partitioning simulations.", &
1581 print_level=low_print_level, common_iter_levels=1, &
1582 filename="FLEXIBLE_PARTIONING")
1583 CALL section_add_subsection(section, print_key)
1584 CALL section_release(print_key)
1585
1586 CALL cp_print_key_section_create(print_key, __location__, "CONTROL", &
1587 description="Controls the printing of FP info at startup", &
1588 print_level=low_print_level, common_iter_levels=1, &
1589 filename="__STD_OUT__")
1590 CALL section_add_subsection(section, print_key)
1591 CALL section_release(print_key)
1592
1593 END SUBROUTINE create_fp_section
1594
1595! **************************************************************************************************
1596!> \brief ...
1597!> \param section will contain the driver section
1598!> \author mceriotti
1599! **************************************************************************************************
1600 SUBROUTINE create_driver_section(section)
1601 TYPE(section_type), POINTER :: section
1602
1603 TYPE(keyword_type), POINTER :: keyword
1604
1605 cpassert(.NOT. ASSOCIATED(section))
1606 CALL section_create(section, __location__, name="DRIVER", &
1607 description="This section defines the parameters needed to run in i-PI driver mode.", &
1608 citations=(/ceriotti2014, kapil2016/), &
1609 n_keywords=3, n_subsections=0, repeats=.false.)
1610
1611 NULLIFY (keyword)
1612 CALL keyword_create(keyword, __location__, name="unix", &
1613 description="Use a UNIX socket rather than an INET socket.", &
1614 usage="unix LOGICAL", &
1615 default_l_val=.false., lone_keyword_l_val=.true.)
1616 CALL section_add_keyword(section, keyword)
1617 CALL keyword_release(keyword)
1618
1619 CALL keyword_create(keyword, __location__, name="port", &
1620 description="Port number for the i-PI server.", &
1621 usage="port <INTEGER>", &
1622 default_i_val=12345)
1623 CALL section_add_keyword(section, keyword)
1624 CALL keyword_release(keyword)
1625
1626 CALL keyword_create(keyword, __location__, name="host", &
1627 description="Host name for the i-PI server.", &
1628 usage="host <HOSTNAME>", &
1629 default_c_val="localhost")
1630 CALL section_add_keyword(section, keyword)
1631 CALL keyword_release(keyword)
1632
1633 CALL keyword_create(keyword, __location__, name="SLEEP_TIME", &
1634 description="Sleeping time while waiting for for driver commands [s].", &
1635 usage="SLEEP_TIME 0.1", &
1636 default_r_val=0.01_dp)
1637 CALL section_add_keyword(section, keyword)
1638 CALL keyword_release(keyword)
1639
1640 END SUBROUTINE create_driver_section
1641
1642! **************************************************************************************************
1643!> \brief creates the section for a path integral run
1644!> \param section will contain the pint section
1645!> \author fawzi
1646! **************************************************************************************************
1647 SUBROUTINE create_pint_section(section)
1648 TYPE(section_type), POINTER :: section
1649
1650 TYPE(keyword_type), POINTER :: keyword
1651 TYPE(section_type), POINTER :: print_key, subsection, subsubsection
1652
1653 cpassert(.NOT. ASSOCIATED(section))
1654 CALL section_create(section, __location__, name="PINT", &
1655 description="The section that controls a path integral run", &
1656 n_keywords=13, n_subsections=9, repeats=.false.)
1657 NULLIFY (keyword)
1658
1659 CALL keyword_create(keyword, __location__, name="p", &
1660 description="Specify number beads to use", 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="proc_per_replica", &
1665 description="Specify number of processors to use for each replica", &
1666 repeats=.false., default_i_val=0)
1667 CALL section_add_keyword(section, keyword)
1668 CALL keyword_release(keyword)
1669 CALL keyword_create(keyword, __location__, name="num_steps", &
1670 description="Number of steps (if MAX_STEP is not explicitly given"// &
1671 " the program will perform this number of steps)", repeats=.false., &
1672 default_i_val=3)
1673 CALL section_add_keyword(section, keyword)
1674 CALL keyword_release(keyword)
1675 CALL keyword_create(keyword, __location__, name="MAX_STEP", &
1676 description="Maximum step number (the program will stop if"// &
1677 " ITERATION >= MAX_STEP even if NUM_STEPS has not been reached)", &
1678 repeats=.false., default_i_val=10)
1679 CALL section_add_keyword(section, keyword)
1680 CALL keyword_release(keyword)
1681 CALL keyword_create(keyword, __location__, name="iteration", &
1682 description="Specify the iteration number from which it should be "// &
1683 "counted", default_i_val=0)
1684 CALL section_add_keyword(section, keyword)
1685 CALL keyword_release(keyword)
1686 CALL keyword_create(keyword, __location__, name="Temp", &
1687 description="The temperature you want to simulate", &
1688 default_r_val=cp_unit_to_cp2k(300._dp, "K"), &
1689 unit_str="K")
1690 CALL section_add_keyword(section, keyword)
1691 CALL keyword_release(keyword)
1692 CALL keyword_create(keyword, __location__, name="kT_CORRECTION", &
1693 description="Corrects for the loss of temperature due to constrained "// &
1694 "degrees of freedom for Nose-Hover chains and numeric integration", &
1695 repeats=.false., default_l_val=.false.)
1696 CALL section_add_keyword(section, keyword)
1697 CALL keyword_release(keyword)
1698 CALL keyword_create(keyword, __location__, name="T_tol", variants=(/"temp_to"/), &
1699 description="threshold for the oscillations of the temperature "// &
1700 "excedeed which the temperature is rescaled. 0 means no rescaling.", &
1701 default_r_val=0._dp, unit_str="K")
1702 CALL section_add_keyword(section, keyword)
1703 CALL keyword_release(keyword)
1704 CALL keyword_create(keyword, __location__, name="dt", &
1705 description="timestep (might be subdivised in nrespa subtimesteps", &
1706 repeats=.false., &
1707 default_r_val=cp_unit_to_cp2k(1.0_dp, "fs"), &
1708 usage="dt 1.0", unit_str="fs")
1709 CALL section_add_keyword(section, keyword)
1710 CALL keyword_release(keyword)
1711 CALL keyword_create(keyword, __location__, name="HARM_INT", &
1712 description="integrator scheme for integrating the harmonic bead springs.", &
1713 usage="HARM_INT (NUMERIC|EXACT)", &
1714 default_i_val=integrate_numeric, &
1715 enum_c_vals=s2a("NUMERIC", "EXACT"), &
1716 enum_i_vals=(/integrate_numeric, integrate_exact/))
1717 CALL section_add_keyword(section, keyword)
1718 CALL keyword_release(keyword)
1719 CALL keyword_create(keyword, __location__, name="nrespa", &
1720 description="number of respa steps for the bead for each md step", &
1721 repeats=.false., default_i_val=5)
1722 CALL section_add_keyword(section, keyword)
1723 CALL keyword_release(keyword)
1724
1725 CALL keyword_create(keyword, __location__, name="transformation", &
1726 description="Specifies the coordinate transformation to use", &
1727 usage="TRANSFORMATION (NORMAL|STAGE)", &
1728 default_i_val=transformation_normal, &
1729 enum_c_vals=s2a("NORMAL", "STAGE"), &
1730 enum_i_vals=(/transformation_normal, transformation_stage/))
1731
1732 CALL section_add_keyword(section, keyword)
1733 CALL keyword_release(keyword)
1734 CALL keyword_create(keyword, __location__, name="propagator", &
1735 description="Specifies the real time propagator to use", &
1736 usage="PROPAGATOR (PIMD|RPMD|CMD)", &
1737 default_i_val=propagator_pimd, &
1738 enum_c_vals=s2a("PIMD", "RPMD", "CMD"), &
1739 enum_i_vals=(/propagator_pimd, propagator_rpmd, propagator_cmd/))
1740 CALL section_add_keyword(section, keyword)
1741 CALL keyword_release(keyword)
1742 CALL keyword_create(keyword, __location__, name="FIX_CENTROID_POS", &
1743 description="Propagate all DOF but the centroid - "// &
1744 "useful for equilibration of the non-centroid modes "// &
1745 "(activated only if TRANSFORMATION==NORMAL)", &
1746 repeats=.false., default_l_val=.false., &
1747 lone_keyword_l_val=.true.)
1748 CALL section_add_keyword(section, keyword)
1749 CALL keyword_release(keyword)
1750
1751 NULLIFY (subsection, subsubsection)
1752 CALL section_create(subsection, __location__, name="NORMALMODE", &
1753 description="Controls the normal mode transformation", &
1754 n_keywords=3, n_subsections=0, repeats=.false.)
1755 CALL keyword_create(keyword, __location__, name="Q_CENTROID", &
1756 description="Value of the thermostat mass of centroid degree of freedom", &
1757 repeats=.false., default_r_val=-1.0_dp)
1758 CALL section_add_keyword(subsection, keyword)
1759 CALL keyword_release(keyword)
1760 CALL keyword_create(keyword, __location__, name="Q_BEAD", &
1761 description="Value of the thermostat mass of non-centroid degrees of freedom", &
1762 repeats=.false., default_r_val=-1.0_dp)
1763 CALL section_add_keyword(subsection, keyword)
1764 CALL keyword_release(keyword)
1765 CALL keyword_create(keyword, __location__, name="MODEFACTOR", &
1766 description="mass scale factor for non-centroid degrees of freedom", &
1767 repeats=.false., default_r_val=1.0_dp)
1768 CALL section_add_keyword(subsection, keyword)
1769 CALL keyword_release(keyword)
1770 CALL keyword_create(keyword, __location__, name="GAMMA", &
1771 description="mass scale factor for non-centroid degrees of freedom, &
1772& naming convention according to Witt, 2008, <https://doi.org/10.1063/1.3125009>.", &
1773 repeats=.false., default_r_val=8.0_dp)
1774 CALL section_add_keyword(subsection, keyword)
1775 CALL keyword_release(keyword)
1776
1777 CALL section_add_subsection(section, subsection)
1778 CALL section_release(subsection)
1779
1780 CALL section_create(subsection, __location__, name="staging", &
1781 description="The section that controls the staging transformation", &
1782 n_keywords=2, n_subsections=0, repeats=.false.)
1783 CALL keyword_create(keyword, __location__, name="j", &
1784 description="Value of the j parameter for the staging transformation", &
1785 repeats=.false., default_i_val=2)
1786 CALL section_add_keyword(subsection, keyword)
1787 CALL keyword_release(keyword)
1788 CALL keyword_create(keyword, __location__, name="Q_END", &
1789 description="Value of the nose-hoover mass for the endbead (Q_end)", &
1790 repeats=.false., default_i_val=2)
1791 CALL section_add_keyword(subsection, keyword)
1792 CALL keyword_release(keyword)
1793 CALL section_add_subsection(section, subsection)
1794 CALL section_release(subsection)
1795
1796 CALL section_create(subsection, __location__, name="BEADS", &
1797 description="Sets positions and velocities of the beads", &
1798 n_keywords=0, n_subsections=2, &
1799 repeats=.false.)
1800 CALL create_coord_section(subsubsection, "BEADS")
1801 CALL section_add_subsection(subsection, subsubsection)
1802 CALL section_release(subsubsection)
1803 CALL create_velocity_section(subsubsection, "BEADS")
1804 CALL section_add_subsection(subsection, subsubsection)
1805 CALL section_release(subsubsection)
1806 CALL section_add_subsection(section, subsection)
1807 CALL section_release(subsection)
1808
1809 CALL section_create(subsection, __location__, name="NOSE", &
1810 description="Controls the Nose-Hoover thermostats", &
1811 n_keywords=1, n_subsections=2, &
1812 repeats=.false.)
1813 CALL keyword_create(keyword, __location__, name="nnos", &
1814 description="length of nose-hoover chain. 0 means no thermostat", &
1815 repeats=.false., default_i_val=2)
1816 CALL section_add_keyword(subsection, keyword)
1817 CALL keyword_release(keyword)
1818 CALL create_coord_section(subsubsection, "NOSE")
1819 CALL section_add_subsection(subsection, subsubsection)
1820 CALL section_release(subsubsection)
1821 CALL create_velocity_section(subsubsection, "NOSE")
1822 CALL section_add_subsection(subsection, subsubsection)
1823 CALL section_release(subsubsection)
1824 CALL section_add_subsection(section, subsection)
1825 CALL section_release(subsection)
1826
1827 CALL create_gle_section(subsection)
1828 CALL section_add_subsection(section, subsection)
1829 CALL section_release(subsection)
1830
1831 CALL section_create(subsection, __location__, name="PILE", &
1832 description="Controls the PI Langevin Equation thermostat."// &
1833 " Needs the exact harmonic integrator."// &
1834 " May lead to unphysical motions if constraint e.g. FIXED_ATOMS, is applied."// &
1835 " RESTART_HELIUM section has to be .FALSE. when restarting the PIGLET job.", &
1836 citations=(/ceriotti2010/), &
1837 n_keywords=3, n_subsections=1, &
1838 repeats=.false.)
1839 CALL create_rng_section(subsubsection)
1840 CALL section_add_subsection(subsection, subsubsection)
1841 CALL section_release(subsubsection)
1842 CALL keyword_create(keyword, __location__, name="TAU", &
1843 description="Time constant for centroid motion. "// &
1844 "If zero or negative the centroid is not thermostated.", &
1845 usage="TAU {real}", type_of_var=real_t, &
1846 unit_str="fs", n_var=1, default_r_val=1000.0_dp)
1847 CALL section_add_keyword(subsection, keyword)
1848 CALL keyword_release(keyword)
1849 CALL keyword_create(keyword, __location__, name="LAMBDA", &
1850 description="Scaling of friction to mode coupling", &
1851 usage="LAMBDA {real}", type_of_var=real_t, &
1852 n_var=1, default_r_val=0.5_dp)
1853 CALL section_add_keyword(subsection, keyword)
1854 CALL keyword_release(keyword)
1855 CALL keyword_create(keyword, __location__, name="THERMOSTAT_ENERGY", &
1856 description="Thermostat energy for conserved quantity. "// &
1857 "Only useful in restart files.", &
1858 usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
1859 n_var=1, default_r_val=0.0_dp)
1860 CALL section_add_keyword(subsection, keyword)
1861 CALL keyword_release(keyword)
1862 CALL section_add_subsection(section, subsection)
1863 CALL section_release(subsection)
1864
1865 CALL section_create(subsection, __location__, name="PIGLET", &
1866 description="Controls the PI Generalized Langevin Equation thermostat."// &
1867 " Needs the exact harmonic integrator", &
1868 citations=(/ceriotti2012/), &
1869 n_keywords=4, n_subsections=2, &
1870 repeats=.false.)
1871 CALL create_rng_section(subsubsection)
1872 CALL section_add_subsection(subsection, subsubsection)
1873 CALL section_release(subsubsection)
1874 CALL section_create(subsubsection, __location__, name="EXTRA_DOF", &
1875 description="Additional degrees of freedom to ensure Markovian Dynamics.", &
1876 n_keywords=1, n_subsections=0, repeats=.false.)
1877 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1878 description="Restart values for additional degrees of freedom" &
1879 //" (only for restarts, do not set explicitly)", &
1880 repeats=.false., &
1881 type_of_var=real_t, n_var=-1)
1882 CALL section_add_keyword(subsubsection, keyword)
1883 CALL keyword_release(keyword)
1884 CALL section_add_subsection(subsection, subsubsection)
1885 CALL section_release(subsubsection)
1886 CALL keyword_create(keyword, __location__, name="NEXTRA_DOF", &
1887 description="Number of extra degrees of freedom to ensure markovian dynamics", &
1888 repeats=.false., default_i_val=8)
1889 CALL section_add_keyword(subsection, keyword)
1890 CALL keyword_release(keyword)
1891 CALL keyword_create(keyword, __location__, name="MATRICES_FILE_NAME", &
1892 description="Filename containig the raw matrices from "// &
1893 "<https://gle4md.org/index.html?page=matrix>.", &
1894 repeats=.false., default_lc_val="PIGLET.MAT")
1895 CALL section_add_keyword(subsection, keyword)
1896 CALL keyword_release(keyword)
1897 CALL keyword_create(keyword, __location__, name="SMATRIX_INIT", &
1898 description="Select algorithm to initialize piglet S-matrices", &
1899 usage="SMATRIX_INIT (CHOLESKY|DIAGONAL)", &
1900 default_i_val=matrix_init_cholesky, &
1901 enum_c_vals=s2a("CHOLESKY", "DIAGONAL"), &
1902 enum_i_vals=(/matrix_init_cholesky, matrix_init_diagonal/))
1903 CALL section_add_keyword(subsection, keyword)
1904 CALL keyword_release(keyword)
1905 CALL keyword_create(keyword, __location__, name="THERMOSTAT_ENERGY", &
1906 description="Thermostat energy for conserved quantity. "// &
1907 "Only useful in restart files.", &
1908 usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
1909 n_var=1, default_r_val=0.0_dp)
1910 CALL section_add_keyword(subsection, keyword)
1911 CALL keyword_release(keyword)
1912 CALL section_add_subsection(section, subsection)
1913 CALL section_release(subsection)
1914
1915 CALL section_create(subsection, __location__, name="QTB", &
1916 description="Controls the QTB-PILE thermostat."// &
1917 " Needs the exact harmonic integrator", &
1918 citations=(/brieuc2016/), &
1919 n_keywords=7, n_subsections=1, &
1920 repeats=.false.)
1921 CALL create_rng_section(subsubsection)
1922 CALL section_add_subsection(subsection, subsubsection)
1923 CALL section_release(subsubsection)
1924 CALL keyword_create(keyword, __location__, name="TAU", &
1925 description="Time constant for centroid motion. ", &
1926 usage="TAU {real}", type_of_var=real_t, &
1927 unit_str="fs", n_var=1, default_r_val=1000.0_dp)
1928 CALL section_add_keyword(subsection, keyword)
1929 CALL keyword_release(keyword)
1930 CALL keyword_create(keyword, __location__, name="LAMBDA", &
1931 description="Scaling of friction to ring polymer NM freq.", &
1932 usage="LAMBDA {real}", type_of_var=real_t, &
1933 n_var=1, default_r_val=0.5_dp)
1934 CALL section_add_keyword(subsection, keyword)
1935 CALL keyword_release(keyword)
1936 CALL keyword_create(keyword, __location__, name="FP", &
1937 description="Defines which version to use "// &
1938 "0: f_P^(0), 1: f_P^(1)", &
1939 usage="FP {integer}", type_of_var=integer_t, &
1940 n_var=1, default_i_val=1)
1941 CALL section_add_keyword(subsection, keyword)
1942 CALL keyword_release(keyword)
1943 CALL keyword_create(keyword, __location__, name="TAUCUT", &
1944 description="Inverse of cutoff freq. for the centroid mode", &
1945 usage="TAUCUT {real}", type_of_var=real_t, &
1946 unit_str="fs", n_var=1, default_r_val=0.5_dp)
1947 CALL section_add_keyword(subsection, keyword)
1948 CALL keyword_release(keyword)
1949 CALL keyword_create(keyword, __location__, name="LAMBCUT", &
1950 description="Scaling of cutoff freq. to ring polymer NM freq.", &
1951 usage="LAMBCUT {real}", type_of_var=real_t, &
1952 n_var=1, default_r_val=2.0_dp)
1953 CALL section_add_keyword(subsection, keyword)
1954 CALL keyword_release(keyword)
1955 CALL keyword_create(keyword, __location__, name="NF", &
1956 description="Number of points used for the convolution product.", &
1957 usage="NF {integer}", type_of_var=integer_t, &
1958 n_var=1, default_i_val=128)
1959 CALL section_add_keyword(subsection, keyword)
1960 CALL keyword_release(keyword)
1961 CALL keyword_create(keyword, __location__, name="THERMOSTAT_ENERGY", &
1962 description="Thermostat energy for conserved quantity. "// &
1963 "Only useful in restart files.", &
1964 usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
1965 n_var=1, default_r_val=0.0_dp)
1966 CALL section_add_keyword(subsection, keyword)
1967 CALL keyword_release(keyword)
1968 CALL section_add_subsection(section, subsection)
1969 CALL section_release(subsection)
1970
1971 CALL section_create(subsection, __location__, name="INIT", &
1972 description="Controls the initialization if the beads are not present", &
1973 repeats=.false.)
1974
1975 CALL keyword_create(keyword, __location__, name="LEVY_POS_SAMPLE", &
1976 description="Sample bead positions assuming free particle "// &
1977 "behavior (performs a Levy random walk of length P around "// &
1978 "the classical position of each atom at the physical "// &
1979 "temperature defined in PINT%TEMP)", &
1980 repeats=.false., default_l_val=.false., &
1981 lone_keyword_l_val=.true.)
1982 CALL section_add_keyword(subsection, keyword)
1983 CALL keyword_release(keyword)
1984 CALL keyword_create(keyword, __location__, name="LEVY_CORRELATED", &
1985 description="Use the same Levy path for all atoms, though "// &
1986 "with mass-dependent variances (might help at very low T)", &
1987 repeats=.false., default_l_val=.false., &
1988 lone_keyword_l_val=.true.)
1989 CALL section_add_keyword(subsection, keyword)
1990 CALL keyword_release(keyword)
1991 CALL keyword_create(keyword, __location__, name="LEVY_TEMP_FACTOR", &
1992 description="Multiplicative correction factor for the "// &
1993 "temperature at which the Levy walk is performed "// &
1994 "(correction is due to the interactions that modify "// &
1995 "the spread of a free particle)", &
1996 repeats=.false., default_r_val=1.0_dp)
1997 CALL section_add_keyword(subsection, keyword)
1998 CALL keyword_release(keyword)
1999 CALL keyword_create(keyword, __location__, name="LEVY_SEED", &
2000 description="Initial seed for the (pseudo)random number "// &
2001 "generator that controls Levy walk for bead positions.", &
2002 usage="LEVY_SEED <INTEGER>", default_i_val=1234, &
2003 repeats=.false.)
2004 CALL section_add_keyword(subsection, keyword)
2005 CALL keyword_release(keyword)
2006 CALL keyword_create(keyword, __location__, name="THERMOSTAT_SEED", &
2007 description="Initial seed for the (pseudo)random number "// &
2008 "generator that controls the PILE and PIGLET thermostats.", &
2009 usage="THERMOSTAT_SEED <INTEGER>", default_i_val=12345, &
2010 repeats=.false.)
2011 CALL section_add_keyword(subsection, keyword)
2012 CALL keyword_release(keyword)
2013 CALL keyword_create(keyword, __location__, name="RANDOMIZE_POS", &
2014 description="add gaussian noise to the positions of the beads", &
2015 repeats=.false., default_l_val=.false., lone_keyword_l_val=.true.)
2016 CALL section_add_keyword(subsection, keyword)
2017 CALL keyword_release(keyword)
2018
2019 CALL keyword_create(keyword, __location__, name="CENTROID_SPEED", &
2020 description="adds random velocity component to the centroid modes "// &
2021 "(useful to correct for the averaging out of the speed of various beads)", &
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 keyword_create(keyword, __location__, name="VELOCITY_QUENCH", &
2027 description="set the initial velocities to zero", &
2028 repeats=.false., default_l_val=.false., lone_keyword_l_val=.true.)
2029 CALL section_add_keyword(subsection, keyword)
2030 CALL keyword_release(keyword)
2031 CALL keyword_create(keyword, __location__, name="VELOCITY_SCALE", &
2032 description="scale initial velocities to the temperature given in MOTION%PINT%TEMP", &
2033 repeats=.false., default_l_val=.false., lone_keyword_l_val=.true.)
2034 CALL section_add_keyword(subsection, keyword)
2035 CALL keyword_release(keyword)
2036
2037 CALL section_add_subsection(section, subsection)
2038 CALL section_release(subsection)
2039
2040 CALL create_helium_section(subsection)
2041 CALL section_add_subsection(section, subsection)
2042 CALL section_release(subsection)
2043
2044 CALL section_create(subsection, __location__, name="PRINT", &
2045 description="Controls the path integral-specific output", &
2046 n_keywords=2, n_subsections=0, repeats=.false.)
2047
2048 NULLIFY (print_key)
2049
2050 CALL cp_print_key_section_create(print_key, __location__, "ENERGY", &
2051 description="Controls the output of the path integral energies", &
2052 print_level=low_print_level, common_iter_levels=1)
2053 CALL section_add_subsection(subsection, print_key)
2054 CALL section_release(print_key)
2055
2056 CALL cp_print_key_section_create(print_key, __location__, "ACTION", &
2057 description="Controls the output of the path integral action", &
2058 print_level=medium_print_level, common_iter_levels=1)
2059 CALL section_add_subsection(subsection, print_key)
2060 CALL section_release(print_key)
2061
2062 CALL cp_print_key_section_create(print_key, __location__, "CENTROID_POS", &
2063 description="Controls the output of the centroid's position", &
2064 unit_str="angstrom", &
2065 print_level=low_print_level, common_iter_levels=1)
2066 CALL add_format_keyword(keyword, print_key, pos=.true., &
2067 description="Output file format for the positions of centroid")
2068 CALL section_add_subsection(subsection, print_key)
2069 CALL section_release(print_key)
2070
2071 CALL cp_print_key_section_create(print_key, __location__, "CENTROID_VEL", &
2072 description="Controls the output of the centroid's velocity", &
2073 unit_str="bohr*au_t^-1", &
2074 print_level=low_print_level, common_iter_levels=1)
2075 CALL add_format_keyword(keyword, print_key, pos=.false., &
2076 description="Output file format for the velocity of centroid")
2077 CALL section_add_subsection(subsection, print_key)
2078 CALL section_release(print_key)
2079
2080 CALL cp_print_key_section_create(print_key, __location__, "CENTROID_GYR", &
2081 description="Controls the output of the centroid's radii of gyration", &
2082 unit_str="angstrom", &
2083 print_level=low_print_level, common_iter_levels=1)
2084 CALL section_add_subsection(subsection, print_key)
2085 CALL section_release(print_key)
2086
2087 CALL cp_print_key_section_create(print_key, __location__, "COM", &
2088 description="Controls the output of the center of mass", &
2089 print_level=high_print_level, common_iter_levels=1)
2090 CALL section_add_subsection(subsection, print_key)
2091 CALL section_release(print_key)
2092
2093 CALL keyword_create(keyword, __location__, name="IMAGINARY_TIME_STRIDE", &
2094 description="Prints only every nth bead trajectory", &
2095 repeats=.false., default_i_val=1)
2096 CALL section_add_keyword(subsection, keyword)
2097 CALL keyword_release(keyword)
2098
2099 CALL section_add_subsection(section, subsection)
2100 CALL section_release(subsection)
2101
2102 END SUBROUTINE create_pint_section
2103
2104 ! ***************************************************************************
2105 !> \brief Create the input section for superfluid helium solvent.
2106 !> \author Lukasz Walewski
2107 ! ***************************************************************************
2108! **************************************************************************************************
2109!> \brief ...
2110!> \param section ...
2111! **************************************************************************************************
2112 SUBROUTINE create_helium_section(section)
2113 TYPE(section_type), POINTER :: section
2114
2115 TYPE(keyword_type), POINTER :: keyword
2116 TYPE(section_type), POINTER :: print_key, subsection, subsubsection
2117
2118 cpassert(.NOT. ASSOCIATED(section))
2119
2120 CALL section_create(section, __location__, name="HELIUM", &
2121 description="The section that controls optional helium solvent"// &
2122 " environment (highly experimental, not for general use yet)", &
2123 n_keywords=31, n_subsections=11, repeats=.false.)
2124
2125 NULLIFY (keyword)
2126 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2127 description="Whether or not to actually use this section", &
2128 usage="silent", default_l_val=.false., lone_keyword_l_val=.true.)
2129 CALL section_add_keyword(section, keyword)
2130 CALL keyword_release(keyword)
2131
2132 CALL keyword_create(keyword, __location__, name="HELIUM_ONLY", &
2133 description="Simulate helium solvent only, "// &
2134 "disregard solute entirely", &
2135 repeats=.false., default_l_val=.false., &
2136 lone_keyword_l_val=.true.)
2137 CALL section_add_keyword(section, keyword)
2138 CALL keyword_release(keyword)
2139
2140 CALL keyword_create(keyword, __location__, name="INTERACTION_POT_SCAN", &
2141 description="Scan solute-helium interaction potential, "// &
2142 "cubefile parameters set in subsection RHO", &
2143 repeats=.false., default_l_val=.false., &
2144 lone_keyword_l_val=.true.)
2145 CALL section_add_keyword(section, keyword)
2146 CALL keyword_release(keyword)
2147
2148 CALL keyword_create(keyword, __location__, name="NUM_ENV", &
2149 description="Number of independent helium environments", &
2150 repeats=.false., default_i_val=1)
2151 CALL section_add_keyword(section, keyword)
2152 CALL keyword_release(keyword)
2153
2154 CALL keyword_create(keyword, __location__, name="POTENTIAL_FILE_NAME", &
2155 description="Name of the Helium interaction potential file", &
2156 repeats=.false., default_lc_val="HELIUM.POT")
2157 CALL section_add_keyword(section, keyword)
2158 CALL keyword_release(keyword)
2159
2160 CALL keyword_create(keyword, __location__, name="GET_FORCES", &
2161 description="Get average MC forces or last MC forces to propagate MD", &
2162 usage="GET_FORCES (AVERAGE|LAST)", &
2163 default_i_val=helium_forces_average, &
2164 enum_c_vals=s2a("AVERAGE", "LAST"), &
2165 enum_i_vals=(/helium_forces_average, helium_forces_last/))
2166 CALL section_add_keyword(section, keyword)
2167 CALL keyword_release(keyword)
2168
2169 CALL keyword_create(keyword, __location__, name="SOLUTE_INTERACTION", &
2170 description="Interaction potential between helium and the solute", &
2171 usage="SOLUTE_INTERACTION (NONE | MWATER | NNP)", &
2172 default_i_val=helium_solute_intpot_none, &
2173 enum_c_vals=s2a("NONE", "MWATER", "NNP"), &
2174 enum_i_vals=(/ &
2175 helium_solute_intpot_none, &
2176 helium_solute_intpot_mwater, &
2177 helium_solute_intpot_nnp/), &
2178 enum_desc=s2a( &
2179 "No interaction with solute", &
2180 "Test interaction with wrong Water", &
2181 "Interaction with NNP"))
2182 CALL section_add_keyword(section, keyword)
2183 CALL keyword_release(keyword)
2184
2185 CALL keyword_create(keyword, __location__, name="NATOMS", &
2186 description="Number of helium atoms", &
2187 repeats=.false., default_i_val=64)
2188 CALL section_add_keyword(section, keyword)
2189 CALL keyword_release(keyword)
2190
2191 CALL keyword_create(keyword, __location__, name="NBEADS", &
2192 description="Number of helium path integral beads", &
2193 repeats=.false., default_i_val=25)
2194 CALL section_add_keyword(section, keyword)
2195 CALL keyword_release(keyword)
2196
2197 CALL keyword_create(keyword, __location__, name="RNG_SEED", &
2198 description="Initial seed for the (pseudo)random number "// &
2199 "generator that controls helium coordinate generation and propagation.", &
2200 usage="RNG_SEED <INTEGER>", default_i_val=12345, &
2201 repeats=.false.)
2202 CALL section_add_keyword(section, keyword)
2203 CALL keyword_release(keyword)
2204
2205 CALL keyword_create(keyword, __location__, name="N_INNER", &
2206 variants=s2a("INOROT"), &
2207 description="Number of MC iterations at the same time slice(s) "// &
2208 "(number of inner MC loop iterations)", &
2209 repeats=.false., default_i_val=6600)
2210 CALL section_add_keyword(section, keyword)
2211 CALL keyword_release(keyword)
2212
2213 CALL keyword_create(keyword, __location__, name="N_OUTER", &
2214 variants=s2a("IROT"), &
2215 description="how often to reselect the time slice(s) to work on "// &
2216 "(number of outer MC loop iterations)", &
2217 repeats=.false., default_i_val=300)
2218 CALL section_add_keyword(section, keyword)
2219 CALL keyword_release(keyword)
2220
2221 CALL keyword_create(keyword, __location__, name="SAMPLING_METHOD", &
2222 description="Choose between Ceperley or the worm algorithm", &
2223 usage="SAMPLING_METHOD (CEPERLEY|WORM)", &
2224 default_i_val=helium_sampling_ceperley, &
2225 enum_c_vals=s2a("CEPERLEY", "WORM"), &
2226 enum_i_vals=(/helium_sampling_ceperley, helium_sampling_worm/))
2227 CALL section_add_keyword(section, keyword)
2228 CALL keyword_release(keyword)
2229
2230 CALL keyword_create(keyword, __location__, name="COORD_INIT_TEMP", &
2231 description="Temperature for thermal gaussian initialization of the helium."// &
2232 " Negative values correspond to a hot start.", &
2233 default_r_val=cp_unit_to_cp2k(300._dp, "K"), &
2234 unit_str="K")
2235 CALL section_add_keyword(section, keyword)
2236 CALL keyword_release(keyword)
2237
2238 CALL keyword_create(keyword, __location__, name="SOLUTE_RADIUS", &
2239 description="Radius of the solute molecule for prevention of"// &
2240 " coordinate collision during initialization", &
2241 default_r_val=cp_unit_to_cp2k(0.0_dp, "angstrom"), &
2242 repeats=.false., type_of_var=real_t, unit_str="angstrom")
2243 CALL section_add_keyword(section, keyword)
2244 CALL keyword_release(keyword)
2245
2246 ! Helium-solute interaction NNP
2247 NULLIFY (subsection)
2248 CALL section_create(subsection, __location__, name="NNP", &
2249 description="This section contains all information to run an helium-solute "// &
2250 "interaction Neural Network Potential (NNP) calculation.", &
2251 n_keywords=2, n_subsections=3, repeats=.false.)
2252
2253 CALL keyword_create(keyword, __location__, name="NNP_INPUT_FILE_NAME", &
2254 description="File containing the input information for the setup "// &
2255 "of the NNP (n2p2/RuNNer format). ", &
2256 repeats=.false., default_lc_val="input.nn")
2257 CALL section_add_keyword(subsection, keyword)
2258 CALL keyword_release(keyword)
2259
2260 CALL keyword_create(keyword, __location__, name="SCALE_FILE_NAME", &
2261 description="File containing the scaling information for the symmetry "// &
2262 "functions of the NNP. ", &
2263 repeats=.false., default_lc_val="scaling.data")
2264 CALL section_add_keyword(subsection, keyword)
2265 CALL keyword_release(keyword)
2266
2267 NULLIFY (subsubsection)
2268 CALL section_create(subsubsection, __location__, name="SR_CUTOFF", &
2269 description="Section for failsafe short range cutoffs for the NNPs, "// &
2270 "if the distance between solvent and specified solute element becomes "// &
2271 "smaller than the given cutoff, an artifical repulsive potential is "// &
2272 "introduced. Note this is only meant to prevent such configurations, "// &
2273 "not to physically sample them.", &
2274 n_keywords=2, n_subsections=0, repeats=.true.)
2275
2276 CALL keyword_create(keyword, __location__, name="ELEMENT", &
2277 description="Solute element for which the short range cutoff is in effect", &
2278 repeats=.false., default_c_val="none")
2279 CALL section_add_keyword(subsubsection, keyword)
2280 CALL keyword_release(keyword)
2281
2282 CALL keyword_create(keyword, __location__, name="RADIUS", &
2283 description="Short range cutoff in Angstrom, below this cutoff, the energy "// &
2284 "is replaced by a sizable positive value plus a 1/r**2 term to guide particles "// &
2285 "away from each other.", &
2286 default_r_val=cp_unit_to_cp2k(0.0_dp, "angstrom"), &
2287 repeats=.false., type_of_var=real_t, unit_str="angstrom")
2288 CALL section_add_keyword(subsubsection, keyword)
2289 CALL keyword_release(keyword)
2290 CALL section_add_subsection(subsection, subsubsection)
2291 CALL section_release(subsubsection)
2292
2293 NULLIFY (subsubsection)
2294 CALL section_create(subsubsection, __location__, name="MODEL", &
2295 description="Section for a single NNP model. If this section is repeated, "// &
2296 "a committee model (C-NNP)is used where the NNP members share the same "// &
2297 "symmetry functions. ", &
2298 n_keywords=1, n_subsections=0, repeats=.true.)
2299
2300 CALL keyword_create(keyword, __location__, name="WEIGHTS", &
2301 description="File containing the weights for the artificial neural "// &
2302 "networks of the NNP. The specified name is extended by .XXX.data ", &
2303 repeats=.false., default_lc_val="weights")
2304 CALL section_add_keyword(subsubsection, keyword)
2305 CALL keyword_release(keyword)
2306 CALL section_add_subsection(subsection, subsubsection)
2307 CALL section_release(subsubsection)
2308
2309 ! Create the PRINT subsection
2310 NULLIFY (subsubsection)
2311 CALL section_create(subsubsection, __location__, name="PRINT", &
2312 description="Section of possible print options in NNP code.", &
2313 n_keywords=0, n_subsections=3, repeats=.false.)
2314 NULLIFY (print_key, keyword)
2315
2316 CALL cp_print_key_section_create(print_key, __location__, "ENERGIES", &
2317 description="Controls the printing of the NNP energies.", &
2318 print_level=medium_print_level, common_iter_levels=1)
2319 CALL section_add_subsection(subsubsection, print_key)
2320 CALL section_release(print_key)
2321
2322 CALL cp_print_key_section_create(print_key, __location__, "FORCES_SIGMA", &
2323 description="Controls the printing of the STD per atom of the NNP forces.", &
2324 print_level=medium_print_level, common_iter_levels=1)
2325 CALL section_add_subsection(subsubsection, print_key)
2326 CALL section_release(print_key)
2327
2328 CALL cp_print_key_section_create(print_key, __location__, "EXTRAPOLATION", &
2329 description="If activated, output structures with extrapolation "// &
2330 "warning in xyz-format", &
2331 print_level=medium_print_level, common_iter_levels=1)
2332 CALL section_add_subsection(subsubsection, print_key)
2333 CALL section_release(print_key)
2334 CALL section_add_subsection(subsection, subsubsection)
2335 CALL section_release(subsubsection)
2336
2337 CALL section_add_subsection(section, subsection)
2338 CALL section_release(subsection) ! release NNP subsection
2339
2340 ! Ceperley's sampling algorithm
2341 NULLIFY (subsection)
2342 CALL section_create(subsection, __location__, name="CEPERLEY", &
2343 description="Enables sampling with Ceperley's algorithm", &
2344 n_keywords=2, n_subsections=1, repeats=.false.)
2345
2346 CALL keyword_create(keyword, __location__, name="BISECTION", &
2347 description="how many time slices to change at once (+1). "// &
2348 "Must be a power of 2 currently", &
2349 repeats=.false., default_i_val=8)
2350 CALL section_add_keyword(subsection, keyword)
2351 CALL keyword_release(keyword)
2352
2353 CALL keyword_create(keyword, __location__, name="MAX_PERM_CYCLE", &
2354 description="how large cyclic permutations to try", &
2355 repeats=.false., default_i_val=6)
2356 CALL section_add_keyword(subsection, keyword)
2357 CALL keyword_release(keyword)
2358
2359 NULLIFY (subsubsection)
2360 CALL section_create(subsubsection, __location__, name="M-SAMPLING", &
2361 description="Permutation cycle length sampling settings", &
2362 n_keywords=3, n_subsections=0, repeats=.false.)
2363 CALL keyword_create(keyword, __location__, name="DISTRIBUTION-TYPE", &
2364 description="Distribution from which the cycle length m is sampled", &
2365 usage="DISTRIBUTION-TYPE (SINGLEV|UNIFORM|LINEAR|QUADRATIC|EXPONENTIAL|GAUSSIAN)", &
2366 default_i_val=helium_mdist_uniform, &
2367 enum_c_vals=s2a( &
2368 "SINGLEV", &
2369 "UNIFORM", &
2370 "LINEAR", &
2371 "QUADRATIC", &
2372 "EXPONENTIAL", &
2373 "GAUSSIAN"), &
2374 enum_i_vals=(/ &
2375 helium_mdist_singlev, &
2376 helium_mdist_uniform, &
2377 helium_mdist_linear, &
2378 helium_mdist_quadratic, &
2379 helium_mdist_exponential, &
2380 helium_mdist_gaussian/))
2381 CALL section_add_keyword(subsubsection, keyword)
2382 CALL keyword_release(keyword)
2383 CALL keyword_create(keyword, __location__, name="M-VALUE", &
2384 description="Value of m treated in a special way "// &
2385 "(specific behavior depends on the distribution type chosen)", &
2386 repeats=.false., &
2387 default_i_val=1)
2388 CALL section_add_keyword(subsubsection, keyword)
2389 CALL keyword_release(keyword)
2390 CALL keyword_create(keyword, __location__, name="M-RATIO", &
2391 description="Probability ratio betw M-VALUE and other cycle lengths", &
2392 repeats=.false., &
2393 default_r_val=1.0_dp)
2394 CALL section_add_keyword(subsubsection, keyword)
2395 CALL keyword_release(keyword)
2396 CALL section_add_subsection(subsection, subsubsection)
2397 CALL section_release(subsubsection)
2398 CALL section_add_subsection(section, subsection)
2399 CALL section_release(subsection) ! release CEPERLEY subsection
2400
2401! worm algorithm parameters:
2402 NULLIFY (subsection)
2403 CALL section_create(subsection, __location__, name="WORM", &
2404 description="Enables sampling via the canonical worm algorithm adapted from Bonisegni", &
2405 n_keywords=12, n_subsections=0, repeats=.false.)
2406
2407 CALL keyword_create(keyword, __location__, name="CENTROID_DRMAX", &
2408 description="Maximum displacement allowed for the centroid moves", &
2409 repeats=.false., default_r_val=0.5_dp)
2410 CALL section_add_keyword(subsection, keyword)
2411 CALL keyword_release(keyword)
2412
2413 CALL keyword_create(keyword, __location__, name="STAGING_L", &
2414 description="From 2 up to max. L-1 beads will be moved", &
2415 repeats=.false., default_i_val=5)
2416 CALL section_add_keyword(subsection, keyword)
2417 CALL keyword_release(keyword)
2418
2419 CALL keyword_create(keyword, __location__, name="OPEN_CLOSE_SCALE", &
2420 description="Open/Close acceptance adjustment parameter", &
2421 repeats=.false., default_r_val=0.01_dp)
2422 CALL section_add_keyword(subsection, keyword)
2423 CALL keyword_release(keyword)
2424
2425 CALL keyword_create(keyword, __location__, name="ALLOW_OPEN", &
2426 description="Enable bosonic exchange sampling", &
2427 repeats=.false., default_l_val=.true.)
2428 CALL section_add_keyword(subsection, keyword)
2429 CALL keyword_release(keyword)
2430
2431 CALL keyword_create(keyword, __location__, name="MAX_OPEN_CYCLES", &
2432 description="If > 0 then reset positions and permutations to the previous closed &
2433 & state if staying more than this amount of MC cycles in open state to avoid staying &
2434 & trapped in open state for too long. Use with caution as it can potentially introduce &
2435 & a bias in the sampling.", &
2436 repeats=.false., default_i_val=0)
2437 CALL section_add_keyword(subsection, keyword)
2438 CALL keyword_release(keyword)
2439
2440 CALL keyword_create(keyword, __location__, name="SHOW_STATISTICS", &
2441 description="Show sampling statistics in output", &
2442 repeats=.false., default_l_val=.true.)
2443 CALL section_add_keyword(subsection, keyword)
2444 CALL keyword_release(keyword)
2445
2446 CALL keyword_create(keyword, __location__, name="CENTROID_WEIGHT", &
2447 description="Absolute weight of the centroid move", &
2448 repeats=.false., default_i_val=10)
2449 CALL section_add_keyword(subsection, keyword)
2450 CALL keyword_release(keyword)
2451
2452 CALL keyword_create(keyword, __location__, name="STAGING_WEIGHT", &
2453 description="Absolute weight of the staging move", &
2454 repeats=.false., default_i_val=30)
2455 CALL section_add_keyword(subsection, keyword)
2456 CALL keyword_release(keyword)
2457
2458 CALL keyword_create(keyword, __location__, name="OPEN_CLOSE_WEIGHT", &
2459 description="Absolute weight of the open/close move", &
2460 repeats=.false., default_i_val=10)
2461 CALL section_add_keyword(subsection, keyword)
2462 CALL keyword_release(keyword)
2463
2464 CALL keyword_create(keyword, __location__, name="HEAD_TAIL_WEIGHT", &
2465 description="Absolute weight of the head/tail moves (both)", &
2466 repeats=.false., default_i_val=10)
2467 CALL section_add_keyword(subsection, keyword)
2468 CALL keyword_release(keyword)
2469
2470 CALL keyword_create(keyword, __location__, name="CRAWL_WEIGHT", &
2471 description="Absolute weight of the crawl bwd/fwd moves (both)", &
2472 repeats=.false., default_i_val=10)
2473 CALL section_add_keyword(subsection, keyword)
2474 CALL keyword_release(keyword)
2475
2476 CALL keyword_create(keyword, __location__, name="CRAWL_REPETITION", &
2477 description="Number of repeated crawl moves", &
2478 repeats=.false., default_i_val=4)
2479 CALL section_add_keyword(subsection, keyword)
2480 CALL keyword_release(keyword)
2481
2482 CALL keyword_create(keyword, __location__, name="SWAP_WEIGHT", &
2483 description="Absolute weight of the crawl move", &
2484 repeats=.false., default_i_val=10)
2485 CALL section_add_keyword(subsection, keyword)
2486 CALL keyword_release(keyword)
2487
2488 CALL section_add_subsection(section, subsection)
2489 CALL section_release(subsection) ! release WORM subsection
2490
2491! end of worm parameters
2492
2493 CALL keyword_create(keyword, __location__, name="PERIODIC", &
2494 description="Use periodic boundary conditions for helium", &
2495 repeats=.false., default_l_val=.false.)
2496 CALL section_add_keyword(section, keyword)
2497 CALL keyword_release(keyword)
2498
2499 CALL keyword_create(keyword, __location__, name="CELL_SIZE", &
2500 description="PBC unit cell size (NOTE 1: density, number of atoms"// &
2501 " and volume are interdependent - give only two of them; "// &
2502 "NOTE 2: for small cell sizes specify NATOMS instead)", &
2503 repeats=.false., type_of_var=real_t, unit_str="angstrom")
2504 CALL section_add_keyword(section, keyword)
2505 CALL keyword_release(keyword)
2506
2507 CALL keyword_create(keyword, __location__, name="CELL_SHAPE", &
2508 description="PBC unit cell shape for helium", &
2509 usage="CELL_SHAPE (CUBE|OCTAHEDRON)", &
2510 default_i_val=helium_cell_shape_cube, &
2511 enum_c_vals=s2a("CUBE", "OCTAHEDRON"), &
2512 enum_i_vals=(/helium_cell_shape_cube, helium_cell_shape_octahedron/))
2513 CALL section_add_keyword(section, keyword)
2514 CALL keyword_release(keyword)
2515
2516 CALL keyword_create(keyword, __location__, name="DROPLET_RADIUS", &
2517 description="Reject a move if any of the new positions does not lie within"// &
2518 " this range from the center of gravity", &
2519 repeats=.false., type_of_var=real_t, default_r_val=huge(1.0_dp), &
2520 unit_str="angstrom")
2521 CALL section_add_keyword(section, keyword)
2522 CALL keyword_release(keyword)
2523
2524 CALL keyword_create(keyword, __location__, name="DENSITY", &
2525 description="trial density of helium for determining the helium "// &
2526 "box size", &
2527 repeats=.false., &
2528 default_r_val=cp_unit_to_cp2k(0.02186_dp, "angstrom^-3"), &
2529 unit_str="angstrom^-3")
2530 CALL section_add_keyword(section, keyword)
2531 CALL keyword_release(keyword)
2532
2533 CALL keyword_create(keyword, __location__, name="PRESAMPLE", &
2534 description="Presample He coordinates before first PIMD step", &
2535 repeats=.false., default_l_val=.false.)
2536 CALL section_add_keyword(section, keyword)
2537 CALL keyword_release(keyword)
2538
2539 CALL section_create(subsection, __location__, name="RDF", &
2540 description="Radial distribution settings", &
2541 n_keywords=5, n_subsections=0, repeats=.false.)
2542
2543 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2544 description="Whether or not to actually calculate this property", &
2545 default_l_val=.false., lone_keyword_l_val=.true.)
2546 CALL section_add_keyword(subsection, keyword)
2547 CALL keyword_release(keyword)
2548
2549 CALL keyword_create(keyword, __location__, name="MAXR", &
2550 description="Maximum RDF range, defaults to unit cell size", &
2551 repeats=.false., type_of_var=real_t, &
2552 unit_str="angstrom")
2553 CALL section_add_keyword(subsection, keyword)
2554 CALL keyword_release(keyword)
2555
2556 CALL keyword_create(keyword, __location__, name="NBIN", &
2557 description="Number of bins", &
2558 repeats=.false., &
2559 default_i_val=250)
2560 CALL section_add_keyword(subsection, keyword)
2561 CALL keyword_release(keyword)
2562
2563 CALL keyword_create(keyword, __location__, name="SOLUTE_HE", &
2564 description="Whether or not to calculate solute-He RDFs (if solute is present)", &
2565 default_l_val=.true., lone_keyword_l_val=.true.)
2566 CALL section_add_keyword(subsection, keyword)
2567 CALL keyword_release(keyword)
2568
2569 CALL keyword_create(keyword, __location__, name="HE_HE", &
2570 description="Whether or not to calculate He-He RDFs", &
2571 default_l_val=.false., lone_keyword_l_val=.true.)
2572 CALL section_add_keyword(subsection, keyword)
2573 CALL keyword_release(keyword)
2574
2575 CALL section_add_subsection(section, subsection)
2576 CALL section_release(subsection)
2577
2578 NULLIFY (subsection)
2579 CALL section_create(subsection, __location__, name="RHO", &
2580 description="Spatial distribution settings", &
2581 n_keywords=10, n_subsections=0, repeats=.false.)
2582 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2583 description="Whether or not to actually calculate densities "// &
2584 "(requires significant amount of memory, depending on the value of NBIN)", &
2585 default_l_val=.false., lone_keyword_l_val=.true.)
2586 CALL section_add_keyword(subsection, keyword)
2587 CALL keyword_release(keyword)
2588 CALL keyword_create(keyword, __location__, name="NBIN", &
2589 description="Number of grid points in each direction for density binning", &
2590 repeats=.false., &
2591 default_i_val=100)
2592 CALL section_add_keyword(subsection, keyword)
2593 CALL keyword_release(keyword)
2594 !
2595 CALL keyword_create(keyword, __location__, name="MIN_CYCLE_LENGTHS_WDG", &
2596 description="Density of winding paths "// &
2597 "not shorter than the given length", &
2598 repeats=.false., usage="MIN_CYCLE_LENGTHS_WDG <INT> <INT> .. <INT>", &
2599 type_of_var=integer_t, n_var=-1)
2600 CALL section_add_keyword(subsection, keyword)
2601 CALL keyword_release(keyword)
2602 !
2603 CALL keyword_create(keyword, __location__, name="MIN_CYCLE_LENGTHS_NON", &
2604 description="Density of non-winding paths "// &
2605 "not shorter than the given length", &
2606 repeats=.false., usage="MIN_CYCLE_LENGTHS_NON <INT> <INT> .. <INT>", &
2607 type_of_var=integer_t, n_var=-1)
2608 CALL section_add_keyword(subsection, keyword)
2609 CALL keyword_release(keyword)
2610 !
2611 CALL keyword_create(keyword, __location__, name="MIN_CYCLE_LENGTHS_ALL", &
2612 description="Density of all paths "// &
2613 "not shorter than the given length", &
2614 repeats=.false., usage="MIN_CYCLE_LENGTHS_ALL <INT> <INT> .. <INT>", &
2615 type_of_var=integer_t, n_var=-1)
2616 CALL section_add_keyword(subsection, keyword)
2617 CALL keyword_release(keyword)
2618 !
2619 CALL keyword_create(keyword, __location__, name="ATOM_NUMBER", &
2620 description="Atom number density", &
2621 repeats=.false., &
2622 type_of_var=logical_t, &
2623 default_l_val=.true., &
2624 lone_keyword_l_val=.true.)
2625 CALL section_add_keyword(subsection, keyword)
2626 CALL keyword_release(keyword)
2627 !
2628 CALL keyword_create(keyword, __location__, name="PROJECTED_AREA_2", &
2629 description="Projected area squared density, A*A(r)", &
2630 repeats=.false., &
2631 type_of_var=logical_t, &
2632 default_l_val=.false., &
2633 lone_keyword_l_val=.true.)
2634 CALL section_add_keyword(subsection, keyword)
2635 CALL keyword_release(keyword)
2636 !
2637 CALL keyword_create(keyword, __location__, name="WINDING_NUMBER_2", &
2638 description="Winding number squared density, W*W(r)", &
2639 repeats=.false., &
2640 type_of_var=logical_t, &
2641 default_l_val=.false., &
2642 lone_keyword_l_val=.true.)
2643 CALL section_add_keyword(subsection, keyword)
2644 CALL keyword_release(keyword)
2645 !
2646 CALL keyword_create(keyword, __location__, name="WINDING_CYCLE_2", &
2647 description="Winding number squared density, W^2(r)", &
2648 repeats=.false., &
2649 type_of_var=logical_t, &
2650 default_l_val=.false., &
2651 lone_keyword_l_val=.true.)
2652 CALL section_add_keyword(subsection, keyword)
2653 CALL keyword_release(keyword)
2654 !
2655 CALL keyword_create(keyword, __location__, name="MOMENT_OF_INERTIA", &
2656 description="Moment of inertia density", &
2657 repeats=.false., &
2658 type_of_var=logical_t, &
2659 default_l_val=.false., &
2660 lone_keyword_l_val=.true.)
2661 CALL section_add_keyword(subsection, keyword)
2662 CALL keyword_release(keyword)
2663
2664 CALL section_add_subsection(section, subsection)
2665 CALL section_release(subsection)
2666 ! end of subsection RHO
2667
2668 CALL create_coord_section(subsection, "HELIUM")
2669 CALL section_add_subsection(section, subsection)
2670 CALL section_release(subsection)
2671
2672 CALL section_create(subsection, __location__, name="PERM", &
2673 description="Permutation state used for restart", &
2674 n_keywords=1, n_subsections=0, repeats=.false.)
2675 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2676 description="Specify particle index permutation for every "// &
2677 "helium atom", repeats=.true., usage="<INT> <INT> .. <INT>", &
2678 type_of_var=integer_t, n_var=-1)
2679 CALL section_add_keyword(subsection, keyword)
2680 CALL keyword_release(keyword)
2681 CALL section_add_subsection(section, subsection)
2682 CALL section_release(subsection)
2683
2684 CALL section_create(subsection, __location__, name="AVERAGES", &
2685 description="Average properties (used for restarts)", &
2686 n_keywords=7, n_subsections=0, repeats=.false.)
2687 CALL keyword_create(keyword, __location__, name="PROJECTED_AREA", &
2688 description="Projected area vector for all environments", &
2689 repeats=.true., usage="PROJECTED_AREA <REAL> <REAL> .. <REAL>", &
2690 type_of_var=real_t, n_var=-1)
2691 CALL section_add_keyword(subsection, keyword)
2692 CALL keyword_release(keyword)
2693 CALL keyword_create(keyword, __location__, name="PROJECTED_AREA_2", &
2694 description="Projected area vector squared for all environments", &
2695 repeats=.true., usage="PROJECTED_AREA_2 <REAL> <REAL> .. <REAL>", &
2696 type_of_var=real_t, n_var=-1)
2697 CALL section_add_keyword(subsection, keyword)
2698 CALL keyword_release(keyword)
2699 CALL keyword_create(keyword, __location__, name="WINDING_NUMBER_2", &
2700 description="Winding number vector squared for all environments", &
2701 repeats=.true., usage="WINDING_NUMBER_2 <REAL> <REAL> .. <REAL>", &
2702 type_of_var=real_t, n_var=-1)
2703 CALL section_add_keyword(subsection, keyword)
2704 CALL keyword_release(keyword)
2705 CALL keyword_create(keyword, __location__, name="MOMENT_OF_INERTIA", &
2706 description="Moment of inertia vector for all environments", &
2707 repeats=.true., usage="MOMENT_OF_INERTIA <REAL> <REAL> .. <REAL>", &
2708 type_of_var=real_t, n_var=-1)
2709 CALL section_add_keyword(subsection, keyword)
2710 CALL keyword_release(keyword)
2711 CALL keyword_create(keyword, __location__, name="RDF", &
2712 description="Radial distributions averaged over all environments", &
2713 repeats=.true., usage="RDF <REAL> <REAL> .. <REAL>", &
2714 type_of_var=real_t, n_var=-1)
2715 CALL section_add_keyword(subsection, keyword)
2716 CALL keyword_release(keyword)
2717 CALL keyword_create(keyword, __location__, name="RHO", &
2718 description="Spatial distributions averaged over all environments", &
2719 repeats=.true., usage="RHO <REAL> <REAL> .. <REAL>", &
2720 type_of_var=real_t, n_var=-1)
2721 CALL section_add_keyword(subsection, keyword)
2722 CALL keyword_release(keyword)
2723 CALL keyword_create(keyword, __location__, name="IWEIGHT", &
2724 description="Weight for the restarted quantities "// &
2725 "(number of MC steps used to calculate the accumulated averages)", &
2726 repeats=.false., &
2727 default_i_val=0)
2728 CALL section_add_keyword(subsection, keyword)
2729 CALL keyword_release(keyword)
2730 CALL section_add_subsection(section, subsection)
2731 CALL section_release(subsection)
2732
2733 CALL section_create(subsection, __location__, name="FORCE", &
2734 description="Forces exerted by the helium on the solute system"// &
2735 " (used for restarts)", &
2736 n_keywords=1, n_subsections=0, repeats=.false.)
2737 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2738 description="Number of real values should be 3 * "// &
2739 "<num_solute_atoms> * <num_solute_beads>", repeats=.true., &
2740 usage="<REAL> <REAL> .. <REAL>", type_of_var=real_t, &
2741 n_var=-1)
2742 CALL section_add_keyword(subsection, keyword)
2743 CALL keyword_release(keyword)
2744 CALL section_add_subsection(section, subsection)
2745 CALL section_release(subsection)
2746
2747 CALL section_create(subsection, __location__, name="RNG_STATE", &
2748 description="Random number generator state for all processors", &
2749 n_keywords=1, n_subsections=0, repeats=.false.)
2750 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2751 description="Three real arrays of DIMENSION(3,2) times two RNG "// &
2752 "streams - 36 real values per processor", &
2753 repeats=.true., usage="automatically filled, do not edit by hand", &
2754 type_of_var=real_t, n_var=-1)
2755 CALL section_add_keyword(subsection, keyword)
2756 CALL keyword_release(keyword)
2757 CALL section_add_subsection(section, subsection)
2758 CALL section_release(subsection)
2759
2760 CALL section_create(subsection, __location__, name="PRINT", &
2761 description="The section that controls the output of the helium code", &
2762 n_keywords=16, n_subsections=0, repeats=.false.)
2763
2764 ! *************************************************************************
2765 !> Printkeys for properties output
2766 ! *************************************************************************
2767 NULLIFY (print_key)
2768
2769 ! Properties printed at SILENT print level
2770 !
2771
2772 ! Properties printed at LOW print level
2773 !
2774 CALL cp_print_key_section_create(print_key, __location__, "ENERGY", &
2775 description="Controls the output of helium energies"// &
2776 " (averaged over MC step)", &
2777 print_level=low_print_level, common_iter_levels=1)
2778 CALL section_add_subsection(subsection, print_key)
2779 CALL section_release(print_key)
2780 !
2781 CALL cp_print_key_section_create(print_key, __location__, "PROJECTED_AREA_2_AVG", &
2782 description="Controls the output of the average projected area squared vector", &
2783 print_level=low_print_level, common_iter_levels=1)
2784 CALL section_add_subsection(subsection, print_key)
2785 CALL section_release(print_key)
2786 !
2787 CALL cp_print_key_section_create(print_key, __location__, "WINDING_NUMBER_2_AVG", &
2788 description="Controls the output of the average winding number vector squared", &
2789 print_level=low_print_level, common_iter_levels=1)
2790 CALL section_add_subsection(subsection, print_key)
2791 CALL section_release(print_key)
2792 !
2793 CALL cp_print_key_section_create(print_key, __location__, "MOMENT_OF_INERTIA_AVG", &
2794 description="Controls the output of the average moment of inertia vector", &
2795 print_level=low_print_level, common_iter_levels=1)
2796 CALL section_add_subsection(subsection, print_key)
2797 CALL section_release(print_key)
2798
2799 ! Properties printed at MEDIUM print level
2800 !
2801 CALL cp_print_key_section_create(print_key, __location__, "RDF", &
2802 description="Controls the output of helium radial distribution functions", &
2803 print_level=medium_print_level, common_iter_levels=1)
2804 CALL section_add_subsection(subsection, print_key)
2805 CALL section_release(print_key)
2806
2807 CALL cp_print_key_section_create(print_key, __location__, "RHO", &
2808 description="Controls the output of the helium density "// &
2809 "(Gaussian cube file format)", &
2810 each_iter_names=s2a("PINT"), each_iter_values=(/100/), &
2811 print_level=medium_print_level, common_iter_levels=1, &
2812 add_last=add_last_numeric)
2813 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
2814 description="Specifies the maximum number of backup copies.", &
2815 usage="BACKUP_COPIES {int}", &
2816 default_i_val=1)
2817 CALL section_add_keyword(print_key, keyword)
2818 CALL keyword_release(keyword)
2819 CALL section_add_subsection(subsection, print_key)
2820 CALL section_release(print_key)
2821 !
2822 CALL cp_print_key_section_create(print_key, __location__, "PROJECTED_AREA", &
2823 description="Controls the output of the projected area vector", &
2824 print_level=medium_print_level, common_iter_levels=1)
2825 CALL section_add_subsection(subsection, print_key)
2826 CALL section_release(print_key)
2827 !
2828 CALL cp_print_key_section_create(print_key, __location__, "WINDING_NUMBER", &
2829 description="Controls the output of the winding number vector", &
2830 print_level=medium_print_level, common_iter_levels=1)
2831 CALL section_add_subsection(subsection, print_key)
2832 CALL section_release(print_key)
2833 !
2834 CALL cp_print_key_section_create(print_key, __location__, "MOMENT_OF_INERTIA", &
2835 description="Controls the output of the moment of inertia vector", &
2836 print_level=medium_print_level, common_iter_levels=1)
2837 CALL section_add_subsection(subsection, print_key)
2838 CALL section_release(print_key)
2839 !
2840 CALL cp_print_key_section_create(print_key, __location__, "PLENGTH", &
2841 description="Controls the output of the helium permutation length", &
2842 print_level=medium_print_level, common_iter_levels=1)
2843 CALL section_add_subsection(subsection, print_key)
2844 CALL section_release(print_key)
2845
2846 CALL cp_print_key_section_create(print_key, __location__, "ACTION", &
2847 description="Controls the output of the total helium action", &
2848 print_level=medium_print_level, common_iter_levels=1)
2849 CALL section_add_subsection(subsection, print_key)
2850 CALL section_release(print_key)
2851
2852 ! Properties printed at HIGH print level
2853 !
2854 CALL cp_print_key_section_create(print_key, __location__, "COORDINATES", &
2855 description="Controls the output of helium coordinates", &
2856 print_level=high_print_level, common_iter_levels=1)
2857 CALL keyword_create(keyword, __location__, name="FORMAT", &
2858 description="Output file format for the coordinates", &
2859 usage="FORMAT (PDB|XYZ)", &
2860 default_i_val=fmt_id_pdb, &
2861 enum_c_vals=s2a("PDB", "XYZ"), &
2862 enum_i_vals=(/fmt_id_pdb, fmt_id_xyz/), &
2863 enum_desc=s2a("Bead coordinates and connectivity is written in PDB format", &
2864 "Only bead coordinates are written in XYZ format"))
2865 CALL section_add_keyword(print_key, keyword)
2866 CALL keyword_release(keyword)
2867 CALL section_add_subsection(subsection, print_key)
2868 CALL section_release(print_key)
2869 !
2870 CALL cp_print_key_section_create(print_key, __location__, "PERM", &
2871 description="Controls the output of the helium permutation state", &
2872 print_level=high_print_level, common_iter_levels=1)
2873 CALL keyword_create(keyword, __location__, name="FORMAT", &
2874 description="Output format for the permutation", &
2875 usage="FORMAT (CYCLE|PLAIN)", &
2876 default_i_val=perm_cycle, &
2877 enum_c_vals=s2a("CYCLE", "PLAIN"), &
2878 enum_i_vals=(/perm_cycle, perm_plain/), &
2879 enum_desc=s2a( &
2880 "Cycle notation with winding cycles enclosed"// &
2881 " in '[...]' and non-winding ones enclosed in '(...)'", &
2882 "Plain permutation output, i.e. P(1) ... P(N)"))
2883 CALL section_add_keyword(print_key, keyword)
2884 CALL keyword_release(keyword)
2885 CALL section_add_subsection(subsection, print_key)
2886 CALL section_release(print_key)
2887
2888 CALL cp_print_key_section_create(print_key, __location__, "FORCES", &
2889 description="Controls the output of the helium forces on the solute", &
2890 print_level=high_print_level, common_iter_levels=1)
2891 CALL section_add_subsection(subsection, print_key)
2892 CALL section_release(print_key)
2893
2894 ! Properties printed at DEBUG print level
2895 !
2896 CALL cp_print_key_section_create(print_key, __location__, "ACCEPTS", &
2897 description="Controls the output of the helium acceptance data", &
2898 print_level=debug_print_level, common_iter_levels=1)
2899 CALL section_add_subsection(subsection, print_key)
2900 CALL section_release(print_key)
2901 !
2902 CALL cp_print_key_section_create(print_key, __location__, "FORCES_INST", &
2903 description="Controls the output of the instantaneous helium forces on the solute", &
2904 print_level=debug_print_level, common_iter_levels=1)
2905 CALL section_add_subsection(subsection, print_key)
2906 CALL section_release(print_key)
2907
2908 CALL section_add_subsection(section, subsection)
2909 CALL section_release(subsection)
2910
2911 RETURN
2912 END SUBROUTINE create_helium_section
2913
2914END MODULE input_cp2k_motion
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::kapil2016
integer, save, public kapil2016
Definition bibliography.F:36
bibliography::ceriotti2012
integer, save, public ceriotti2012
Definition bibliography.F:36
bibliography::henkelman1999
integer, save, public henkelman1999
Definition bibliography.F:36
bibliography::ceriotti2010
integer, save, public ceriotti2010
Definition bibliography.F:36
bibliography::henkelman2014
integer, save, public henkelman2014
Definition bibliography.F:36
bibliography::byrd1995
integer, save, public byrd1995
Definition bibliography.F:36
bibliography::brieuc2016
integer, save, public brieuc2016
Definition bibliography.F:36
bibliography::ceriotti2014
integer, save, public ceriotti2014
Definition bibliography.F:36
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F: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:306
input_constants::default_cell_geo_opt_id
integer, parameter, public default_cell_geo_opt_id
Definition input_constants.F:549
input_constants::helium_solute_intpot_mwater
integer, parameter, public helium_solute_intpot_mwater
Definition input_constants.F:323
input_constants::do_mc_virial
integer, parameter, public do_mc_virial
Definition input_constants.F:448
input_constants::fix_xz
integer, parameter, public fix_xz
Definition input_constants.F:1261
input_constants::helium_forces_average
integer, parameter, public helium_forces_average
Definition input_constants.F:331
input_constants::do_mc_gemc_nvt
integer, parameter, public do_mc_gemc_nvt
Definition input_constants.F:448
input_constants::helium_mdist_exponential
integer, parameter, public helium_mdist_exponential
Definition input_constants.F:352
input_constants::helium_sampling_ceperley
integer, parameter, public helium_sampling_ceperley
Definition input_constants.F:348
input_constants::ls_3pnt
integer, parameter, public ls_3pnt
Definition input_constants.F:513
input_constants::helium_cell_shape_octahedron
integer, parameter, public helium_cell_shape_octahedron
Definition input_constants.F:318
input_constants::default_minimization_method_id
integer, parameter, public default_minimization_method_id
Definition input_constants.F:537
input_constants::helium_solute_intpot_none
integer, parameter, public helium_solute_intpot_none
Definition input_constants.F:323
input_constants::perm_cycle
integer, parameter, public perm_cycle
Definition input_constants.F:359
input_constants::propagator_rpmd
integer, parameter, public propagator_rpmd
Definition input_constants.F:306
input_constants::integrate_exact
integer, parameter, public integrate_exact
Definition input_constants.F:310
input_constants::default_ts_method_id
integer, parameter, public default_ts_method_id
Definition input_constants.F:537
input_constants::default_lbfgs_method_id
integer, parameter, public default_lbfgs_method_id
Definition input_constants.F:533
input_constants::perm_plain
integer, parameter, public perm_plain
Definition input_constants.F:359
input_constants::helium_forces_last
integer, parameter, public helium_forces_last
Definition input_constants.F:331
input_constants::helium_mdist_gaussian
integer, parameter, public helium_mdist_gaussian
Definition input_constants.F:352
input_constants::fix_y
integer, parameter, public fix_y
Definition input_constants.F:1261
input_constants::fix_none
integer, parameter, public fix_none
Definition input_constants.F:1261
input_constants::helium_mdist_quadratic
integer, parameter, public helium_mdist_quadratic
Definition input_constants.F:352
input_constants::helium_mdist_uniform
integer, parameter, public helium_mdist_uniform
Definition input_constants.F:352
input_constants::fix_z
integer, parameter, public fix_z
Definition input_constants.F:1261
input_constants::default_bfgs_method_id
integer, parameter, public default_bfgs_method_id
Definition input_constants.F:533
input_constants::default_cg_method_id
integer, parameter, public default_cg_method_id
Definition input_constants.F:533
input_constants::default_dimer_method_id
integer, parameter, public default_dimer_method_id
Definition input_constants.F:542
input_constants::transformation_stage
integer, parameter, public transformation_stage
Definition input_constants.F:302
input_constants::helium_sampling_worm
integer, parameter, public helium_sampling_worm
Definition input_constants.F:348
input_constants::matrix_init_cholesky
integer, parameter, public matrix_init_cholesky
Definition input_constants.F:314
input_constants::ls_2pnt
integer, parameter, public ls_2pnt
Definition input_constants.F:513
input_constants::ls_none
integer, parameter, public ls_none
Definition input_constants.F:513
input_constants::default_cell_md_id
integer, parameter, public default_cell_md_id
Definition input_constants.F:549
input_constants::integrate_numeric
integer, parameter, public integrate_numeric
Definition input_constants.F:310
input_constants::ls_fit
integer, parameter, public ls_fit
Definition input_constants.F:513
input_constants::default_cell_direct_id
integer, parameter, public default_cell_direct_id
Definition input_constants.F:549
input_constants::helium_mdist_singlev
integer, parameter, public helium_mdist_singlev
Definition input_constants.F:352
input_constants::ls_gold
integer, parameter, public ls_gold
Definition input_constants.F:513
input_constants::propagator_pimd
integer, parameter, public propagator_pimd
Definition input_constants.F:306
input_constants::do_mc_gemc_npt
integer, parameter, public do_mc_gemc_npt
Definition input_constants.F:448
input_constants::helium_cell_shape_cube
integer, parameter, public helium_cell_shape_cube
Definition input_constants.F:318
input_constants::fmt_id_pdb
integer, parameter, public fmt_id_pdb
Definition input_constants.F:382
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:314
input_constants::fix_xy
integer, parameter, public fix_xy
Definition input_constants.F:1261
input_constants::do_mc_traditional
integer, parameter, public do_mc_traditional
Definition input_constants.F:448
input_constants::transformation_normal
integer, parameter, public transformation_normal
Definition input_constants.F:302
input_constants::helium_mdist_linear
integer, parameter, public helium_mdist_linear
Definition input_constants.F:352
input_constants::helium_solute_intpot_nnp
integer, parameter, public helium_solute_intpot_nnp
Definition input_constants.F:323
input_constants::fix_yz
integer, parameter, public fix_yz
Definition input_constants.F:1261
input_constants::fix_x
integer, parameter, public fix_x
Definition input_constants.F:1261
input_constants::fmt_id_xyz
integer, parameter, public fmt_id_xyz
Definition input_constants.F:382
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:52
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:439
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, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::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