Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \par History
10 : !> 10.2005 split input_cp2k into smaller modules [fawzi]
11 : !> 01.2020 add keywords related to Space Groups [pcazade]
12 : !> \author teo & fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_motion
15 : USE bibliography, ONLY: Brieuc2016, &
16 : Byrd1995, &
17 : Ceriotti2010, &
18 : Ceriotti2012, &
19 : Ceriotti2014, &
20 : Henkelman1999, &
21 : Henkelman2014, &
22 : Kapil2016, &
23 : Lindh1995
24 : USE cp_output_handling, ONLY: add_last_numeric, &
25 : cp_print_key_section_create, &
26 : debug_print_level, &
27 : high_print_level, &
28 : low_print_level, &
29 : medium_print_level
30 : USE cp_units, ONLY: cp_unit_to_cp2k
31 : USE input_constants, ONLY: &
32 : bfgs_direct, bfgs_inverse, debug_lbfgs, default_bfgs_method_id, default_cg_method_id, default_dimer_method_id, &
33 : default_lbfgs_method_id, default_minimization_method_id, default_ts_method_id, &
34 : dimer_init_molden, dimer_init_random, &
35 : do_mc_gemc_npt, do_mc_gemc_nvt, do_mc_traditional, do_mc_virial, fmt_id_pdb, fmt_id_xyz, &
36 : gaussian, helium_cell_shape_cube, &
37 : helium_cell_shape_octahedron, helium_forces_average, helium_forces_last, &
38 : helium_mdist_exponential, helium_mdist_gaussian, helium_mdist_linear, &
39 : helium_mdist_quadratic, helium_mdist_singlev, helium_mdist_uniform, &
40 : helium_sampling_ceperley, helium_sampling_worm, helium_solute_intpot_mwater, helium_solute_intpot_nnp, &
41 : helium_solute_intpot_none, high_lbfgs, integrate_exact, integrate_numeric, low_lbfgs, ls_2pnt, ls_3pnt, ls_fit, &
42 : ls_gold, ls_none, matrix_init_cholesky, matrix_init_diagonal, medium_lbfgs, numerical, perm_cycle, &
43 : perm_plain, propagator_pimd, propagator_rpmd, propagator_cmd, propagator_bcmd, silent_lbfgs, &
44 : transformation_normal, transformation_stage
45 : USE input_cp2k_constraints, ONLY: create_constraint_section
46 : USE input_cp2k_free_energy, ONLY: create_fe_section
47 : USE input_cp2k_md, ONLY: create_md_section
48 : USE input_cp2k_motion_print, ONLY: add_format_keyword, &
49 : create_motion_print_section
50 : USE input_cp2k_neb, ONLY: create_band_section
51 : USE input_cp2k_subsys, ONLY: create_rng_section
52 : USE input_cp2k_thermostats, ONLY: create_coord_section, &
53 : create_gle_section, &
54 : create_velocity_section
55 : USE input_cp2k_tmc, ONLY: create_TMC_section
56 : USE input_keyword_types, ONLY: keyword_create, &
57 : keyword_release, &
58 : keyword_type
59 : USE input_section_types, ONLY: section_add_keyword, &
60 : section_add_subsection, &
61 : section_create, &
62 : section_release, &
63 : section_type
64 : USE input_val_types, ONLY: integer_t, &
65 : lchar_t, &
66 : logical_t, &
67 : real_t, &
68 : char_t
69 : USE kinds, ONLY: dp
70 : USE string_utilities, ONLY: newline, &
71 : s2a
72 : #include "../base/base_uses.f90"
73 :
74 : IMPLICIT NONE
75 : PRIVATE
76 :
77 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
78 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_motion'
79 :
80 : PUBLIC :: create_motion_section
81 :
82 : CONTAINS
83 :
84 : ! **************************************************************************************************
85 : !> \brief creates the motion section
86 : !> \param section the section to be created
87 : !> \author teo
88 : ! **************************************************************************************************
89 1455 : SUBROUTINE create_motion_section(section)
90 : TYPE(section_type), POINTER :: section
91 :
92 : TYPE(section_type), POINTER :: subsection
93 :
94 1455 : CPASSERT(.NOT. ASSOCIATED(section))
95 : CALL section_create(section, __LOCATION__, name="motion", &
96 : description="This section defines a set of tool connected with the motion of the nuclei.", &
97 1455 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
98 :
99 1455 : NULLIFY (subsection)
100 :
101 : CALL create_geoopt_section(subsection, __LOCATION__, label="GEO_OPT", &
102 : description="This section sets the environment of the geometry optimizer.", &
103 : just_optimizers=.FALSE., &
104 1455 : use_model_hessian=.TRUE.)
105 1455 : CALL section_add_subsection(section, subsection)
106 1455 : CALL section_release(subsection)
107 :
108 1455 : CALL create_cell_opt_section(subsection)
109 1455 : CALL section_add_subsection(section, subsection)
110 1455 : CALL section_release(subsection)
111 :
112 1455 : CALL create_shellcore_opt_section(subsection)
113 1455 : CALL section_add_subsection(section, subsection)
114 1455 : CALL section_release(subsection)
115 :
116 1455 : CALL create_md_section(subsection)
117 1455 : CALL section_add_subsection(section, subsection)
118 1455 : CALL section_release(subsection)
119 :
120 1455 : CALL create_driver_section(subsection)
121 1455 : CALL section_add_subsection(section, subsection)
122 1455 : CALL section_release(subsection)
123 :
124 1455 : CALL create_fe_section(subsection)
125 1455 : CALL section_add_subsection(section, subsection)
126 1455 : CALL section_release(subsection)
127 :
128 1455 : CALL create_constraint_section(subsection)
129 1455 : CALL section_add_subsection(section, subsection)
130 1455 : CALL section_release(subsection)
131 :
132 1455 : CALL create_fp_section(subsection)
133 1455 : CALL section_add_subsection(section, subsection)
134 1455 : CALL section_release(subsection)
135 :
136 1455 : CALL create_mc_section(subsection)
137 1455 : CALL section_add_subsection(section, subsection)
138 1455 : CALL section_release(subsection)
139 :
140 1455 : CALL create_TMC_section(subsection)
141 1455 : CALL section_add_subsection(section, subsection)
142 1455 : CALL section_release(subsection)
143 :
144 1455 : CALL create_pint_section(subsection)
145 1455 : CALL section_add_subsection(section, subsection)
146 1455 : CALL section_release(subsection)
147 :
148 1455 : CALL create_band_section(subsection)
149 1455 : CALL section_add_subsection(section, subsection)
150 1455 : CALL section_release(subsection)
151 :
152 1455 : CALL create_motion_print_section(subsection)
153 1455 : CALL section_add_subsection(section, subsection)
154 1455 : CALL section_release(subsection)
155 :
156 1455 : END SUBROUTINE create_motion_section
157 :
158 : ! **************************************************************************************************
159 : !> \brief creates the Monte Carlo section
160 : !> \param section the section to be created
161 : !> \author matt
162 : ! **************************************************************************************************
163 1455 : SUBROUTINE create_mc_section(section)
164 : TYPE(section_type), POINTER :: section
165 :
166 : TYPE(keyword_type), POINTER :: keyword
167 : TYPE(section_type), POINTER :: subsection
168 :
169 1455 : CPASSERT(.NOT. ASSOCIATED(section))
170 : CALL section_create(section, __LOCATION__, name="mc", &
171 : description="This section sets parameters to set up a MonteCarlo calculation.", &
172 1455 : n_keywords=10, n_subsections=2, repeats=.FALSE.)
173 :
174 1455 : NULLIFY (keyword, subsection)
175 :
176 : CALL keyword_create(keyword, __LOCATION__, name="NSTEP", &
177 : description="Specifies the number of MC cycles.", &
178 : usage="NSTEP {integer}", &
179 1455 : default_i_val=100)
180 1455 : CALL section_add_keyword(section, keyword)
181 1455 : CALL keyword_release(keyword)
182 :
183 : CALL keyword_create(keyword, __LOCATION__, name="IPRINT", &
184 : description="Prints coordinate/cell/etc information every IPRINT steps.", &
185 : usage="IPRINT {integer}", &
186 1455 : default_i_val=1)
187 1455 : CALL section_add_keyword(section, keyword)
188 1455 : CALL keyword_release(keyword)
189 :
190 : CALL keyword_create(keyword, __LOCATION__, name="NMOVES", &
191 : description="Specifies the number of classical moves between energy evaluations. ", &
192 : usage="NMOVES {integer}", &
193 1455 : default_i_val=4)
194 1455 : CALL section_add_keyword(section, keyword)
195 1455 : CALL keyword_release(keyword)
196 :
197 : CALL keyword_create(keyword, __LOCATION__, name="NSWAPMOVES", &
198 : description="How many insertions to try per swap move.", &
199 : usage="NSWAPMOVES {integer}", &
200 1455 : default_i_val=16)
201 1455 : CALL section_add_keyword(section, keyword)
202 1455 : CALL keyword_release(keyword)
203 :
204 : CALL keyword_create(keyword, __LOCATION__, name="LBIAS", &
205 : description="Dictates if we presample moves with a different potential.", &
206 : usage="LBIAS {logical}", &
207 1455 : default_l_val=.FALSE.)
208 1455 : CALL section_add_keyword(section, keyword)
209 1455 : CALL keyword_release(keyword)
210 :
211 : CALL keyword_create(keyword, __LOCATION__, name="LSTOP", &
212 : description="Makes nstep in terms of steps, instead of cycles.", &
213 : usage="LSTOP {logical}", &
214 1455 : default_l_val=.FALSE.)
215 1455 : CALL section_add_keyword(section, keyword)
216 1455 : CALL keyword_release(keyword)
217 :
218 : CALL keyword_create(keyword, __LOCATION__, name="LDISCRETE", &
219 : description="Changes the volume of the box in discrete steps, one side at a time.", &
220 : usage="LDISCRETE {logical}", &
221 1455 : default_l_val=.FALSE.)
222 1455 : CALL section_add_keyword(section, keyword)
223 1455 : CALL keyword_release(keyword)
224 :
225 : CALL keyword_create(keyword, __LOCATION__, name="RCLUS", &
226 : description="The cluster cut off radius in angstroms.", &
227 : usage="RCLUS {real}", &
228 1455 : default_r_val=1.0E0_dp)
229 1455 : CALL section_add_keyword(section, keyword)
230 1455 : CALL keyword_release(keyword)
231 :
232 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
233 : description="Read initial configuration from restart file.", &
234 : usage="RESTART {logical}", &
235 1455 : default_l_val=.FALSE.)
236 1455 : CALL section_add_keyword(section, keyword)
237 1455 : CALL keyword_release(keyword)
238 :
239 : CALL keyword_create( &
240 : keyword, __LOCATION__, name="NVIRIAL", &
241 : description="Use this many random orientations to compute the second virial coefficient (ENSEMBLE=VIRIAL)", &
242 : usage="NVIRIAL {integer}", &
243 1455 : default_i_val=1000)
244 1455 : CALL section_add_keyword(section, keyword)
245 1455 : CALL keyword_release(keyword)
246 :
247 : CALL keyword_create(keyword, __LOCATION__, name="ENSEMBLE", &
248 : description="Specify the type of simulation", &
249 : usage="ENSEMBLE (TRADITIONAL|GEMC_NVT|GEMC_NPT|VIRIAL)", &
250 : enum_c_vals=s2a("TRADITIONAL", "GEMC_NVT", "GEMC_NPT", "VIRIAL"), &
251 : enum_i_vals=[do_mc_traditional, do_mc_gemc_nvt, do_mc_gemc_npt, do_mc_virial], &
252 1455 : default_i_val=do_mc_traditional)
253 1455 : CALL section_add_keyword(section, keyword)
254 1455 : CALL keyword_release(keyword)
255 :
256 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_FILE_NAME", &
257 : description="Name of the restart file for MC information.", &
258 : usage="RESTART_FILE_NAME {filename}", &
259 1455 : default_lc_val="")
260 1455 : CALL section_add_keyword(section, keyword)
261 1455 : CALL keyword_release(keyword)
262 :
263 : CALL keyword_create(keyword, __LOCATION__, name="MOVES_FILE_NAME", &
264 : description="The file to print the move statistics to.", &
265 : usage="MOVES_FILE_NAME {filename}", &
266 1455 : default_lc_val="")
267 1455 : CALL section_add_keyword(section, keyword)
268 1455 : CALL keyword_release(keyword)
269 :
270 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULES_FILE_NAME", &
271 : description="The file to print the number of molecules to.", &
272 : usage="MOLECULES_FILE_NAME {filename}", &
273 1455 : default_lc_val="")
274 1455 : CALL section_add_keyword(section, keyword)
275 1455 : CALL keyword_release(keyword)
276 :
277 : CALL keyword_create(keyword, __LOCATION__, name="COORDINATE_FILE_NAME", &
278 : description="The file to print the current coordinates to.", &
279 : usage="COORDINATE_FILE_NAME {filename}", &
280 1455 : default_lc_val="")
281 1455 : CALL section_add_keyword(section, keyword)
282 1455 : CALL keyword_release(keyword)
283 :
284 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_FILE_NAME", &
285 : description="The file to print current energies to.", &
286 : usage="ENERGY_FILE_NAME {filename}", &
287 1455 : default_lc_val="")
288 1455 : CALL section_add_keyword(section, keyword)
289 1455 : CALL keyword_release(keyword)
290 :
291 : CALL keyword_create(keyword, __LOCATION__, name="DATA_FILE_NAME", &
292 : description="The file to print current configurational info to.", &
293 : usage="DATA_FILE_NAME {filename}", &
294 1455 : default_lc_val="")
295 1455 : CALL section_add_keyword(section, keyword)
296 1455 : CALL keyword_release(keyword)
297 :
298 : CALL keyword_create(keyword, __LOCATION__, name="CELL_FILE_NAME", &
299 : description="The file to print current cell length info to.", &
300 : usage="CELL_FILE_NAME {filename}", &
301 1455 : default_lc_val="")
302 1455 : CALL section_add_keyword(section, keyword)
303 1455 : CALL keyword_release(keyword)
304 :
305 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DISP_FILE_NAME", &
306 : description="The file to print current maximum displacement info to.", &
307 : usage="MAX_DISP_FILE_NAME {filename}", &
308 1455 : default_lc_val="")
309 1455 : CALL section_add_keyword(section, keyword)
310 1455 : CALL keyword_release(keyword)
311 :
312 : CALL keyword_create(keyword, __LOCATION__, name="BOX2_FILE_NAME", &
313 : description="For GEMC, the name of the input file for the other box.", &
314 : usage="BOX2_FILE_NAME {filename}", &
315 1455 : default_lc_val="")
316 1455 : CALL section_add_keyword(section, keyword)
317 1455 : CALL keyword_release(keyword)
318 :
319 : CALL keyword_create(keyword, __LOCATION__, name="PRESSURE", &
320 : description="The pressure for NpT simulations, in bar.", &
321 : usage="PRESSURE {real}", &
322 1455 : type_of_var=real_t)
323 1455 : CALL section_add_keyword(section, keyword)
324 1455 : CALL keyword_release(keyword)
325 :
326 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
327 : description="The temperature of the simulation, in Kelvin.", &
328 : usage="TEMPERATURE {real}", &
329 1455 : type_of_var=real_t)
330 1455 : CALL section_add_keyword(section, keyword)
331 1455 : CALL keyword_release(keyword)
332 :
333 : CALL keyword_create( &
334 : keyword, __LOCATION__, name="VIRIAL_TEMPS", &
335 : description="The temperatures you wish to compute the virial coefficient for. Only used if ensemble=VIRIAL.", &
336 : usage="VIRIAL_TEMPS {real} {real} ... ", &
337 1455 : n_var=-1, type_of_var=real_t)
338 1455 : CALL section_add_keyword(section, keyword)
339 1455 : CALL keyword_release(keyword)
340 :
341 : CALL keyword_create(keyword, __LOCATION__, name="DISCRETE_STEP", &
342 : description="The size of the discrete volume move step, in angstroms.", &
343 : usage="DISCRETE_STEP {real}", &
344 1455 : default_r_val=1.0E0_dp)
345 1455 : CALL section_add_keyword(section, keyword)
346 1455 : CALL keyword_release(keyword)
347 :
348 : CALL keyword_create(keyword, __LOCATION__, name="ETA", &
349 : description="The free energy bias (in Kelvin) for swapping a molecule of each type into this box.", &
350 : usage="ETA {real} {real} ... ", &
351 1455 : n_var=-1, type_of_var=real_t)
352 1455 : CALL section_add_keyword(section, keyword)
353 1455 : CALL keyword_release(keyword)
354 :
355 : CALL keyword_create(keyword, __LOCATION__, name="RANDOMTOSKIP", &
356 : description="Number of random numbers from the acceptance/rejection stream to skip", &
357 : usage="RANDOMTOSKIP {integer}", &
358 1455 : default_i_val=0)
359 1455 : CALL section_add_keyword(section, keyword)
360 1455 : CALL keyword_release(keyword)
361 :
362 1455 : CALL create_avbmc_section(subsection)
363 1455 : CALL section_add_subsection(section, subsection)
364 1455 : CALL section_release(subsection)
365 :
366 1455 : CALL create_move_prob_section(subsection)
367 1455 : CALL section_add_subsection(section, subsection)
368 1455 : CALL section_release(subsection)
369 :
370 1455 : CALL create_update_section(subsection)
371 1455 : CALL section_add_subsection(section, subsection)
372 1455 : CALL section_release(subsection)
373 :
374 1455 : CALL create_max_disp_section(subsection)
375 1455 : CALL section_add_subsection(section, subsection)
376 1455 : CALL section_release(subsection)
377 :
378 1455 : END SUBROUTINE create_mc_section
379 :
380 : ! **************************************************************************************************
381 : !> \brief ...
382 : !> \param section will contain the AVBMC parameters for MC
383 : !> \author matt
384 : ! **************************************************************************************************
385 1455 : SUBROUTINE create_avbmc_section(section)
386 : TYPE(section_type), POINTER :: section
387 :
388 : TYPE(keyword_type), POINTER :: keyword
389 :
390 1455 : CPASSERT(.NOT. ASSOCIATED(section))
391 :
392 : CALL section_create(section, __LOCATION__, name="avbmc", &
393 : description="Parameters for Aggregation Volume Bias Monte Carlo (AVBMC) "// &
394 : "which explores cluster formation and destruction. "// &
395 : "Chen and Siepmann, J. Phys. Chem. B 105, 11275-11282 (2001).", &
396 1455 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
397 :
398 1455 : NULLIFY (keyword)
399 :
400 : CALL keyword_create( &
401 : keyword, __LOCATION__, name="PBIAS", &
402 : description="The probability of swapping to an inner region in an AVBMC swap move for each molecule type.", &
403 : usage="PBIAS {real} {real} ... ", &
404 1455 : n_var=-1, type_of_var=real_t)
405 1455 : CALL section_add_keyword(section, keyword)
406 1455 : CALL keyword_release(keyword)
407 :
408 : CALL keyword_create(keyword, __LOCATION__, name="AVBMC_ATOM", &
409 : description="The target atom for an AVBMC swap move for each molecule type.", &
410 : usage="AVBMC_ATOM {integer} {integer} ... ", &
411 1455 : n_var=-1, type_of_var=integer_t)
412 1455 : CALL section_add_keyword(section, keyword)
413 1455 : CALL keyword_release(keyword)
414 :
415 : CALL keyword_create(keyword, __LOCATION__, name="AVBMC_RMIN", &
416 : description="The inner radius for an AVBMC swap move, in angstroms for every molecule type.", &
417 : usage="AVBMC_RMIN {real} {real} ... ", &
418 1455 : n_var=-1, type_of_var=real_t)
419 1455 : CALL section_add_keyword(section, keyword)
420 1455 : CALL keyword_release(keyword)
421 :
422 : CALL keyword_create(keyword, __LOCATION__, name="AVBMC_RMAX", &
423 : description="The outer radius for an AVBMC swap move, in angstroms, for every molecule type.", &
424 : usage="AVBMC_RMAX {real} {real} ... ", &
425 1455 : n_var=-1, type_of_var=real_t)
426 1455 : CALL section_add_keyword(section, keyword)
427 1455 : CALL keyword_release(keyword)
428 :
429 1455 : END SUBROUTINE create_avbmc_section
430 :
431 : ! **************************************************************************************************
432 : !> \brief ...
433 : !> \param section will contain the probabilities for attempting each move
434 : !> type in Monte Carlo
435 : !> \author matt
436 : ! **************************************************************************************************
437 1455 : SUBROUTINE create_move_prob_section(section)
438 : TYPE(section_type), POINTER :: section
439 :
440 : TYPE(keyword_type), POINTER :: keyword
441 : TYPE(section_type), POINTER :: subsection
442 :
443 1455 : CPASSERT(.NOT. ASSOCIATED(section))
444 :
445 : CALL section_create(section, __LOCATION__, name="move_probabilities", &
446 : description="Parameters for fraction of moves performed for each move type.", &
447 1455 : n_keywords=5, n_subsections=2, repeats=.FALSE.)
448 :
449 1455 : NULLIFY (keyword, subsection)
450 :
451 : CALL keyword_create(keyword, __LOCATION__, name="PMHMC", &
452 : description="The probability of attempting a hybrid MC move.", &
453 : usage="PMHMC {real}", &
454 1455 : type_of_var=real_t, default_r_val=0.0E0_dp)
455 1455 : CALL section_add_keyword(section, keyword)
456 1455 : CALL keyword_release(keyword)
457 :
458 : CALL keyword_create(keyword, __LOCATION__, name="PMTRANS", &
459 : description="The probability of attempting a molecule translation.", &
460 : usage="PMTRANS {real}", &
461 1455 : type_of_var=real_t)
462 1455 : CALL section_add_keyword(section, keyword)
463 1455 : CALL keyword_release(keyword)
464 :
465 : CALL keyword_create(keyword, __LOCATION__, name="PMCLTRANS", &
466 : description="The probability of attempting a cluster translation.", &
467 : usage="PMCLTRANS {real}", &
468 1455 : type_of_var=real_t, default_r_val=0.0E0_dp)
469 1455 : CALL section_add_keyword(section, keyword)
470 1455 : CALL keyword_release(keyword)
471 :
472 : CALL keyword_create(keyword, __LOCATION__, name="PMAVBMC", &
473 : description="The probability of attempting an AVBMC swap move.", &
474 : usage="PMAVBMC {real}", &
475 1455 : default_r_val=0.0E0_dp)
476 1455 : CALL section_add_keyword(section, keyword)
477 1455 : CALL keyword_release(keyword)
478 :
479 : CALL keyword_create(keyword, __LOCATION__, name="PMTRAION", &
480 : description="The probability of attempting a conformational change.", &
481 : usage="PMTRAION {real}", &
482 1455 : type_of_var=real_t)
483 1455 : CALL section_add_keyword(section, keyword)
484 1455 : CALL keyword_release(keyword)
485 :
486 : CALL keyword_create(keyword, __LOCATION__, name="PMSWAP", &
487 : description="The probability of attempting a swap move.", &
488 : usage="PMSWAP {real}", &
489 1455 : type_of_var=real_t, default_r_val=0.0E0_dp)
490 1455 : CALL section_add_keyword(section, keyword)
491 1455 : CALL keyword_release(keyword)
492 :
493 : CALL keyword_create(keyword, __LOCATION__, name="PMVOLUME", &
494 : description="The probability of attempting a volume move.", &
495 : usage="PMVOLUME {real}", &
496 1455 : type_of_var=real_t, default_r_val=0.0E0_dp)
497 1455 : CALL section_add_keyword(section, keyword)
498 1455 : CALL keyword_release(keyword)
499 :
500 1455 : CALL create_mol_prob_section(subsection)
501 1455 : CALL section_add_subsection(section, subsection)
502 1455 : CALL section_release(subsection)
503 :
504 1455 : CALL create_box_prob_section(subsection)
505 1455 : CALL section_add_subsection(section, subsection)
506 1455 : CALL section_release(subsection)
507 :
508 1455 : END SUBROUTINE create_move_prob_section
509 :
510 : ! **************************************************************************************************
511 : !> \brief ...
512 : !> \param section will contain the probabilities for attempting various moves
513 : !> on the various molecule types present in the system
514 : !> \author matt
515 : ! **************************************************************************************************
516 1455 : SUBROUTINE create_mol_prob_section(section)
517 : TYPE(section_type), POINTER :: section
518 :
519 : TYPE(keyword_type), POINTER :: keyword
520 :
521 1455 : CPASSERT(.NOT. ASSOCIATED(section))
522 :
523 : CALL section_create(section, __LOCATION__, name="mol_probabilities", &
524 : description="Probabilities of attempting various moves types on "// &
525 : "the various molecular types present in the simulation.", &
526 1455 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
527 :
528 1455 : NULLIFY (keyword)
529 :
530 : CALL keyword_create(keyword, __LOCATION__, name="PMAVBMC_MOL", &
531 : description="The probability of attempting an AVBMC swap move on each molecule type.", &
532 : usage="PMAVBMC_MOL {real} {real} ... ", &
533 1455 : n_var=-1, type_of_var=real_t)
534 1455 : CALL section_add_keyword(section, keyword)
535 1455 : CALL keyword_release(keyword)
536 :
537 : CALL keyword_create(keyword, __LOCATION__, name="PMSWAP_MOL", &
538 : description="The probability of attempting a molecule swap of a given molecule type.", &
539 : usage="PMSWAP_MOL {real} {real} ... ", &
540 1455 : n_var=-1, type_of_var=real_t)
541 1455 : CALL section_add_keyword(section, keyword)
542 1455 : CALL keyword_release(keyword)
543 :
544 : CALL keyword_create(keyword, __LOCATION__, name="PMROT_MOL", &
545 : description="The probability of attempting a molecule rotation of a given molecule type.", &
546 : usage="PMROT_MOL {real} {real} ... ", &
547 1455 : n_var=-1, type_of_var=real_t)
548 1455 : CALL section_add_keyword(section, keyword)
549 1455 : CALL keyword_release(keyword)
550 :
551 : CALL keyword_create(keyword, __LOCATION__, name="PMTRAION_MOL", &
552 : description="The probability of attempting a conformational change of a given molecule type.", &
553 : usage="PMTRAION_MOL {real} {real} ... ", &
554 1455 : n_var=-1, type_of_var=real_t)
555 1455 : CALL section_add_keyword(section, keyword)
556 1455 : CALL keyword_release(keyword)
557 :
558 : CALL keyword_create(keyword, __LOCATION__, name="PMTRANS_MOL", &
559 : description="The probability of attempting a molecule translation of a given molecule type.", &
560 : usage="PMTRANS_MOL {real} {real} ... ", &
561 1455 : n_var=-1, type_of_var=real_t)
562 1455 : CALL section_add_keyword(section, keyword)
563 1455 : CALL keyword_release(keyword)
564 :
565 1455 : END SUBROUTINE create_mol_prob_section
566 :
567 : ! **************************************************************************************************
568 : !> \brief ...
569 : !> \param section will contain the probabilities for attempting various moves
570 : !> on the box where the variable is present
571 : !> \author matt
572 : ! **************************************************************************************************
573 1455 : SUBROUTINE create_box_prob_section(section)
574 : TYPE(section_type), POINTER :: section
575 :
576 : TYPE(keyword_type), POINTER :: keyword
577 :
578 1455 : CPASSERT(.NOT. ASSOCIATED(section))
579 :
580 : CALL section_create(section, __LOCATION__, name="BOX_PROBABILITIES", &
581 : description="Probabilities of attempting various moves types on "// &
582 : "the box.", &
583 1455 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
584 :
585 1455 : NULLIFY (keyword)
586 :
587 : CALL keyword_create(keyword, __LOCATION__, name="PMHMC_BOX", &
588 : description="The probability of attempting a HMC move on this box.", &
589 : usage="PMHMC_BOX {real}", &
590 1455 : type_of_var=real_t, default_r_val=1.0E0_dp)
591 1455 : CALL section_add_keyword(section, keyword)
592 1455 : CALL keyword_release(keyword)
593 :
594 : CALL keyword_create(keyword, __LOCATION__, name="PMVOL_BOX", &
595 : description="The probability of attempting a volume move on this box (GEMC_NpT).", &
596 : usage="PMVOL_BOX {real}", &
597 1455 : type_of_var=real_t, default_r_val=1.0E0_dp)
598 1455 : CALL section_add_keyword(section, keyword)
599 1455 : CALL keyword_release(keyword)
600 :
601 : CALL keyword_create(keyword, __LOCATION__, name="PMCLUS_BOX", &
602 : description="The probability of attempting a cluster move in this box", &
603 : usage="PMCLUS_BOX {real}", &
604 1455 : type_of_var=real_t, default_r_val=1.0E0_dp)
605 1455 : CALL section_add_keyword(section, keyword)
606 1455 : CALL keyword_release(keyword)
607 :
608 1455 : END SUBROUTINE create_box_prob_section
609 :
610 : ! **************************************************************************************************
611 : !> \brief ...
612 : !> \param section will contain the frequency for updating maximum
613 : !> displacements for various moves
614 : !> \author matt
615 : ! **************************************************************************************************
616 1455 : SUBROUTINE create_update_section(section)
617 : TYPE(section_type), POINTER :: section
618 :
619 : TYPE(keyword_type), POINTER :: keyword
620 :
621 1455 : CPASSERT(.NOT. ASSOCIATED(section))
622 :
623 : CALL section_create(section, __LOCATION__, name="MOVE_UPDATES", &
624 : description="Frequency for updating move maximum displacements.", &
625 1455 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
626 :
627 1455 : NULLIFY (keyword)
628 :
629 : CALL keyword_create(keyword, __LOCATION__, name="IUPVOLUME", &
630 : description="Every iupvolume steps update maximum volume displacement.", &
631 : usage="IUPVOLUME {integer}", &
632 1455 : default_i_val=10000)
633 1455 : CALL section_add_keyword(section, keyword)
634 1455 : CALL keyword_release(keyword)
635 :
636 : CALL keyword_create(keyword, __LOCATION__, name="IUPTRANS", &
637 : description="Every iuptrans steps update maximum "// &
638 : "translation/rotation/configurational changes.", &
639 : usage="IUPTRANS {integer}", &
640 1455 : default_i_val=10000)
641 1455 : CALL section_add_keyword(section, keyword)
642 1455 : CALL keyword_release(keyword)
643 :
644 : CALL keyword_create(keyword, __LOCATION__, name="IUPCLTRANS", &
645 : description="Every iupcltrans steps update maximum cluster translation.", &
646 : usage="IUPCLTRANS {integer}", &
647 1455 : default_i_val=10000)
648 1455 : CALL section_add_keyword(section, keyword)
649 1455 : CALL keyword_release(keyword)
650 :
651 1455 : END SUBROUTINE create_update_section
652 :
653 : ! **************************************************************************************************
654 : !> \brief ...
655 : !> \param section will contain the maximum displacements for various moves
656 : !> \author matt
657 : ! **************************************************************************************************
658 1455 : SUBROUTINE create_max_disp_section(section)
659 : TYPE(section_type), POINTER :: section
660 :
661 : TYPE(section_type), POINTER :: subsection
662 :
663 1455 : CPASSERT(.NOT. ASSOCIATED(section))
664 :
665 : CALL section_create(section, __LOCATION__, name="max_displacements", &
666 : description="The maximum displacements for all attempted moves.", &
667 1455 : n_keywords=1, n_subsections=2, repeats=.FALSE.)
668 :
669 1455 : NULLIFY (subsection)
670 :
671 1455 : CALL create_mol_disp_section(subsection)
672 1455 : CALL section_add_subsection(section, subsection)
673 1455 : CALL section_release(subsection)
674 :
675 1455 : CALL create_box_disp_section(subsection)
676 1455 : CALL section_add_subsection(section, subsection)
677 1455 : CALL section_release(subsection)
678 :
679 1455 : END SUBROUTINE create_max_disp_section
680 :
681 : ! **************************************************************************************************
682 : !> \brief ...
683 : !> \param section will contain the maximum displacements for all moves which
684 : !> require a value for each molecule type
685 : !> \author matt
686 : ! **************************************************************************************************
687 1455 : SUBROUTINE create_mol_disp_section(section)
688 : TYPE(section_type), POINTER :: section
689 :
690 : TYPE(keyword_type), POINTER :: keyword
691 :
692 1455 : CPASSERT(.NOT. ASSOCIATED(section))
693 :
694 : CALL section_create(section, __LOCATION__, name="mol_displacements", &
695 : description="Maximum displacements for every move type that requires "// &
696 : "a value for each molecular type in the simulation.", &
697 1455 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
698 :
699 1455 : NULLIFY (keyword)
700 :
701 : CALL keyword_create(keyword, __LOCATION__, name="RMBOND", &
702 : description="Maximum bond length displacement, in angstroms, for each molecule type.", &
703 : usage="RMBOND {real} {real} ... ", &
704 1455 : n_var=-1, type_of_var=real_t)
705 1455 : CALL section_add_keyword(section, keyword)
706 1455 : CALL keyword_release(keyword)
707 :
708 : CALL keyword_create(keyword, __LOCATION__, name="RMANGLE", &
709 : description="Maximum bond angle displacement, in degrees, for each molecule type.", &
710 : usage="RMANGLE {real} {real} ...", &
711 1455 : n_var=-1, type_of_var=real_t)
712 1455 : CALL section_add_keyword(section, keyword)
713 1455 : CALL keyword_release(keyword)
714 :
715 : CALL keyword_create(keyword, __LOCATION__, name="RMDIHEDRAL", &
716 : description="Maximum dihedral angle distplacement, in degrees, for each molecule type.", &
717 : usage="RMDIHEDRAL {real} {real} ... ", &
718 1455 : n_var=-1, type_of_var=real_t)
719 1455 : CALL section_add_keyword(section, keyword)
720 1455 : CALL keyword_release(keyword)
721 :
722 : CALL keyword_create(keyword, __LOCATION__, name="RMROT", &
723 : description="Maximum rotational displacement, in degrees, for each molecule type.", &
724 : usage="RMROT {real} {real} ... ", &
725 1455 : n_var=-1, type_of_var=real_t)
726 1455 : CALL section_add_keyword(section, keyword)
727 1455 : CALL keyword_release(keyword)
728 :
729 : CALL keyword_create(keyword, __LOCATION__, name="RMTRANS", &
730 : description="Maximum translational displacement, in angstroms, for each molecule type.", &
731 : usage="RMTRANS {real} {real} ...", &
732 1455 : n_var=-1, type_of_var=real_t)
733 1455 : CALL section_add_keyword(section, keyword)
734 1455 : CALL keyword_release(keyword)
735 :
736 1455 : END SUBROUTINE create_mol_disp_section
737 :
738 : ! **************************************************************************************************
739 : !> \brief ...
740 : !> \param section will contain the maximum displacements for any move that
741 : !> is done on each simulation box
742 : !> \author matt
743 : ! **************************************************************************************************
744 1455 : SUBROUTINE create_box_disp_section(section)
745 : TYPE(section_type), POINTER :: section
746 :
747 : TYPE(keyword_type), POINTER :: keyword
748 :
749 1455 : CPASSERT(.NOT. ASSOCIATED(section))
750 :
751 : CALL section_create(section, __LOCATION__, name="BOX_DISPLACEMENTS", &
752 : description="Maximum displacements for any move that is performed on each"// &
753 : " simulation box.", &
754 1455 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
755 :
756 1455 : NULLIFY (keyword)
757 :
758 : CALL keyword_create(keyword, __LOCATION__, name="RMVOLUME", &
759 : description="Maximum volume displacement, in angstrom**3.", &
760 : usage="RMVOLUME {real}", &
761 1455 : type_of_var=real_t)
762 1455 : CALL section_add_keyword(section, keyword)
763 1455 : CALL keyword_release(keyword)
764 :
765 : CALL keyword_create(keyword, __LOCATION__, name="RMCLTRANS", &
766 : description="Maximum translational displacement, in angstroms, for each cluster.", &
767 : usage="RMCLTRANS {real}", &
768 1455 : default_r_val=1.0E0_dp)
769 1455 : CALL section_add_keyword(section, keyword)
770 1455 : CALL keyword_release(keyword)
771 :
772 1455 : END SUBROUTINE create_box_disp_section
773 :
774 : ! **************************************************************************************************
775 : !> \brief creates the geometry optimization section
776 : !> \param section the section to be created
777 : !> \param location ...
778 : !> \param label ...
779 : !> \param description ...
780 : !> \param just_optimizers ...
781 : !> \param use_model_hessian ...
782 : !> \par History
783 : !> 01.2020 keywords related to Space Group Symmetry added [pcazade]
784 : !> \author teo
785 : ! **************************************************************************************************
786 5820 : RECURSIVE SUBROUTINE create_geoopt_section(section, location, label, description, just_optimizers, use_model_hessian)
787 : TYPE(section_type), POINTER :: section
788 : CHARACTER(LEN=*), INTENT(IN) :: location, label, description
789 : LOGICAL, INTENT(IN) :: just_optimizers, use_model_hessian
790 :
791 : TYPE(keyword_type), POINTER :: keyword
792 : TYPE(section_type), POINTER :: print_key, subsection
793 :
794 5820 : CPASSERT(.NOT. ASSOCIATED(section))
795 : CALL section_create(section, location=location, name=label, description=description, &
796 5820 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
797 :
798 5820 : NULLIFY (keyword)
799 5820 : IF (.NOT. just_optimizers) THEN
800 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
801 : description="Specify which kind of geometry optimization to perform", &
802 : usage="TYPE (MINIMIZATION|TRANSITION_STATE)", &
803 : enum_c_vals=s2a("MINIMIZATION", "TRANSITION_STATE"), &
804 : enum_desc=s2a("Performs a geometry minimization.", &
805 : "Performs a transition state optimization."), &
806 : enum_i_vals=[default_minimization_method_id, default_ts_method_id], &
807 1455 : default_i_val=default_minimization_method_id)
808 1455 : CALL section_add_keyword(section, keyword)
809 1455 : CALL keyword_release(keyword)
810 : END IF
811 :
812 : CALL keyword_create( &
813 : keyword, __LOCATION__, name="OPTIMIZER", &
814 : variants=["MINIMIZER"], &
815 : citations=[Byrd1995], &
816 : description="Specify which method to use to perform a geometry optimization.", &
817 : usage="OPTIMIZER {BFGS|LBFGS|CG}", &
818 : enum_c_vals=s2a("BFGS", "LBFGS", "CG"), &
819 : enum_desc=s2a("Most efficient minimizer, but only for 'small' systems, "// &
820 : "as it relies on diagonalization of a full Hessian matrix", &
821 : "Limited-memory variant of BFGS suitable for large systems. "// &
822 : "Not as well fine-tuned but can be more robust.", &
823 : "conjugate gradients, robust minimizer (depending on the line search) also OK for large systems"), &
824 : enum_i_vals=[default_bfgs_method_id, default_lbfgs_method_id, default_cg_method_id], &
825 17460 : default_i_val=default_bfgs_method_id)
826 5820 : CALL section_add_keyword(section, keyword)
827 5820 : CALL keyword_release(keyword)
828 :
829 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
830 : description="Specifies the maximum number of geometry optimization steps. "// &
831 : "One step might imply several force evaluations for the CG and LBFGS optimizers.", &
832 : usage="MAX_ITER {integer}", &
833 5820 : default_i_val=200)
834 5820 : CALL section_add_keyword(section, keyword)
835 5820 : CALL keyword_release(keyword)
836 :
837 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DR", &
838 : description="Convergence criterion for the maximum geometry change "// &
839 : "between the current and the last optimizer iteration.", &
840 : usage="MAX_DR {real}", &
841 5820 : default_r_val=0.0030_dp, unit_str="bohr")
842 5820 : CALL section_add_keyword(section, keyword)
843 5820 : CALL keyword_release(keyword)
844 :
845 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FORCE", &
846 : description="Convergence criterion for the maximum force component of the current configuration.", &
847 : usage="MAX_FORCE {real}", &
848 5820 : default_r_val=0.00045_dp, unit_str="hartree/bohr")
849 5820 : CALL section_add_keyword(section, keyword)
850 5820 : CALL keyword_release(keyword)
851 :
852 : CALL keyword_create(keyword, __LOCATION__, name="RMS_DR", &
853 : description="Convergence criterion for the root mean square (RMS) geometry"// &
854 : " change between the current and the last optimizer iteration.", &
855 : usage="RMS_DR {real}", unit_str="bohr", &
856 5820 : default_r_val=0.0015_dp)
857 5820 : CALL section_add_keyword(section, keyword)
858 5820 : CALL keyword_release(keyword)
859 :
860 : CALL keyword_create(keyword, __LOCATION__, name="RMS_FORCE", &
861 : description="Convergence criterion for the root mean square (RMS) force of the current configuration.", &
862 : usage="RMS_FORCE {real}", unit_str="hartree/bohr", &
863 5820 : default_r_val=0.00030_dp)
864 5820 : CALL section_add_keyword(section, keyword)
865 5820 : CALL keyword_release(keyword)
866 :
867 : CALL keyword_create(keyword, __LOCATION__, name="step_start_val", &
868 : description="The starting step value for the "//TRIM(label)//" module.", &
869 5820 : usage="step_start_val <integer>", default_i_val=0)
870 5820 : CALL section_add_keyword(section, keyword)
871 5820 : CALL keyword_release(keyword)
872 :
873 : ! collects keywords related to Space Group Symmetry
874 : CALL keyword_create( &
875 : keyword, __LOCATION__, name="KEEP_SPACE_GROUP", &
876 : description="Detect space group of the system and preserve it during optimization. "// &
877 : "The space group symmetry is applied to coordinates, forces, the stress tensor, and "// &
878 : "the CELL_OPT cell metric. "// &
879 : "It works for supercell. It does not affect/reduce computational cost. "// &
880 : "Use EPS_SYMMETRY to adjust the detection threshold.", &
881 : usage="KEEP_SPACE_GROUP .TRUE.", &
882 5820 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., repeats=.FALSE.)
883 5820 : CALL section_add_keyword(section, keyword)
884 5820 : CALL keyword_release(keyword)
885 :
886 : ! collects keywords related to Space Group Symmetry analysis
887 : CALL keyword_create( &
888 : keyword, __LOCATION__, name="SHOW_SPACE_GROUP", &
889 : description="Detect and show space group of the system after optimization. "// &
890 : "It works for supercell. It does not affect/reduce computational cost. "// &
891 : "Use EPS_SYMMETRY to adjust the detection threshold.", &
892 : usage="SHOW_SPACE_GROUP .TRUE.", &
893 5820 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., repeats=.FALSE.)
894 5820 : CALL section_add_keyword(section, keyword)
895 5820 : CALL keyword_release(keyword)
896 :
897 : ! collects keywords related to precision for finding the space group
898 : CALL keyword_create( &
899 : keyword, __LOCATION__, name="EPS_SYMMETRY", &
900 : description="Accuracy for space group determination. EPS_SYMMETRY is dimensionless. "// &
901 : "Roughly speaking, two scaled (fractional) atomic positions v1, v2 are considered identical if |v1 - v2| < EPS_SYMMETRY. ", &
902 : usage="EPS_SYMMETRY {REAL}", &
903 5820 : default_r_val=1.e-4_dp, repeats=.FALSE.)
904 5820 : CALL section_add_keyword(section, keyword)
905 5820 : CALL keyword_release(keyword)
906 :
907 : ! collects keywords related to reduction of symmetry due to an external field
908 : CALL keyword_create( &
909 : keyword, __LOCATION__, name="SYMM_REDUCTION", &
910 : description="Direction of the external static electric field. "// &
911 : "Some symmetry operations are not compatible with the direction of an electric field. "// &
912 : "These operations are used when enforcing the space group.", &
913 : usage="SYMM_REDUCTION 0.0 0.0 0.0", &
914 : repeats=.FALSE., n_var=3, &
915 5820 : type_of_var=real_t, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
916 5820 : CALL section_add_keyword(section, keyword)
917 5820 : CALL keyword_release(keyword)
918 :
919 : ! collects keywords related to ranges of atoms to symmetrize
920 : CALL keyword_create( &
921 : keyword, __LOCATION__, name="SYMM_EXCLUDE_RANGE", &
922 : description="Range of atoms to exclude from space group symmetry. "// &
923 : "These atoms are excluded from both identification and enforcement. "// &
924 : "This keyword can be repeated.", &
925 5820 : repeats=.TRUE., usage="SYMM_EXCLUDE_RANGE {Int} {Int}", type_of_var=integer_t, n_var=2)
926 5820 : CALL section_add_keyword(section, keyword)
927 5820 : CALL keyword_release(keyword)
928 :
929 : CALL keyword_create( &
930 : keyword, __LOCATION__, name="SPGR_PRINT_ATOMS", &
931 : description="Print equivalent atoms list for each space group symmetry operation.", &
932 5820 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
933 5820 : CALL section_add_keyword(section, keyword)
934 5820 : CALL keyword_release(keyword)
935 :
936 5820 : CALL create_lbfgs_section(subsection)
937 5820 : CALL section_add_subsection(section, subsection)
938 5820 : CALL section_release(subsection)
939 :
940 5820 : CALL create_cg_section(subsection)
941 5820 : CALL section_add_subsection(section, subsection)
942 5820 : CALL section_release(subsection)
943 :
944 5820 : CALL create_bfgs_section(subsection, use_model_hessian)
945 5820 : CALL section_add_subsection(section, subsection)
946 5820 : CALL section_release(subsection)
947 :
948 5820 : IF (.NOT. just_optimizers) THEN
949 : ! Transition states section
950 1455 : CALL create_ts_section(subsection)
951 1455 : CALL section_add_subsection(section, subsection)
952 1455 : CALL section_release(subsection)
953 :
954 : ! Create the PRINT subsection
955 1455 : NULLIFY (subsection)
956 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
957 : description="Controls the printing properties during a geometry optimization run", &
958 1455 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
959 1455 : NULLIFY (print_key)
960 : CALL cp_print_key_section_create( &
961 : print_key, __LOCATION__, "program_run_info", &
962 : description="Controls the printing of basic information during the Geometry Optimization", &
963 1455 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
964 1455 : CALL section_add_subsection(subsection, print_key)
965 1455 : CALL section_release(print_key)
966 1455 : CALL section_add_subsection(section, subsection)
967 1455 : CALL section_release(subsection)
968 : END IF
969 :
970 5820 : END SUBROUTINE create_geoopt_section
971 :
972 : ! **************************************************************************************************
973 : !> \brief creates the section for the shell-core optimization
974 : !> \param section the section to be created
975 : !> \author Caino
976 : ! **************************************************************************************************
977 1455 : SUBROUTINE create_shellcore_opt_section(section)
978 : TYPE(section_type), POINTER :: section
979 :
980 : TYPE(section_type), POINTER :: print_key, subsection
981 :
982 : CALL create_geoopt_section( &
983 : section, __LOCATION__, label="SHELL_OPT", &
984 : description="This section sets the environment for the optimization of the shell-core distances"// &
985 : " that might turn to be necessary along a MD run using a shell-model potential."// &
986 : " The optimization procedure is activated when at least one of the shell-core"// &
987 : " pairs becomes too elongated, i.e. when the assumption of point dipole is not longer valid.", &
988 : just_optimizers=.TRUE., &
989 1455 : use_model_hessian=.FALSE.)
990 :
991 1455 : NULLIFY (print_key, subsection)
992 :
993 : ! Create the PRINT subsection
994 : NULLIFY (subsection)
995 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
996 : description="Controls the printing properties during a shell-core optimization procedure", &
997 1455 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
998 1455 : NULLIFY (print_key)
999 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
1000 : description="Controls the printing of basic information during the Optimization", &
1001 1455 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1002 1455 : CALL section_add_subsection(subsection, print_key)
1003 1455 : CALL section_release(print_key)
1004 1455 : CALL section_add_subsection(section, subsection)
1005 1455 : CALL section_release(subsection)
1006 :
1007 1455 : END SUBROUTINE create_shellcore_opt_section
1008 :
1009 : ! **************************************************************************************************
1010 : !> \brief creates the section for the cell optimization
1011 : !> \param section the section to be created
1012 : !> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
1013 : ! **************************************************************************************************
1014 1455 : SUBROUTINE create_cell_opt_section(section)
1015 : TYPE(section_type), POINTER :: section
1016 :
1017 : TYPE(keyword_type), POINTER :: keyword
1018 : TYPE(section_type), POINTER :: print_key, subsection
1019 :
1020 : CALL create_geoopt_section(section, __LOCATION__, label="CELL_OPT", &
1021 : description="This section sets the environment for the optimization "// &
1022 : "of the simulation cell. As is noted in FORCE_EVAL/SUBSYS/CELL, the "// &
1023 : "program convention is that the first cell vector A lies along the "// &
1024 : "X-axis and the second cell vector B is in the XY plane, such that "// &
1025 : "the cell vector matrix is a lower triangle. There is no complete, "// &
1026 : "official algorithm support and/or tests for updating the three "// &
1027 : "upper triangular components during a cell optimization; please "// &
1028 : "prepare input accordingly with these three components precisely 0 "// &
1029 : "even for cases like the primitive rhombohedral cell of the FCC lattice.", &
1030 1455 : just_optimizers=.TRUE., use_model_hessian=.FALSE.)
1031 :
1032 1455 : NULLIFY (keyword, print_key, subsection)
1033 : CALL keyword_create( &
1034 : keyword, __LOCATION__, name="TYPE", removed=.TRUE., description="", &
1035 : deprecation_notice="The keyword MOTION/CELL_OPT/TYPE has been removed because "// &
1036 : "cell optimizations now always use DIRECT_CELL_OPT.", &
1037 : enum_c_vals=s2a("DIRECT_CELL_OPT", "GEO_OPT", "MD"), &
1038 1455 : enum_i_vals=[1, 2, 3], default_i_val=1)
1039 1455 : CALL section_add_keyword(section, keyword)
1040 1455 : CALL keyword_release(keyword)
1041 :
1042 : CALL keyword_create( &
1043 : keyword, __LOCATION__, name="EXTERNAL_PRESSURE", &
1044 : description="Specifies the external pressure (1 value or the full 9 components of the pressure tensor) "// &
1045 : "applied during the cell optimization.", &
1046 : usage="EXTERNAL_PRESSURE {REAL} .. {REAL}", unit_str="bar", &
1047 : default_r_vals=[cp_unit_to_cp2k(100.0_dp, "bar"), 0.0_dp, 0.0_dp, &
1048 : 0.0_dp, cp_unit_to_cp2k(100.0_dp, "bar"), 0.0_dp, &
1049 14550 : 0.0_dp, 0.0_dp, cp_unit_to_cp2k(100.0_dp, "bar")], n_var=-1)
1050 1455 : CALL section_add_keyword(section, keyword)
1051 1455 : CALL keyword_release(keyword)
1052 :
1053 : CALL keyword_create(keyword, __LOCATION__, name="KEEP_VOLUME", &
1054 : description="Keep the volume of the cell constant during cell optimization. "// &
1055 : "This is implemented by comparing the cell volumes and scaling the new "// &
1056 : "cell vectors just before updating the cell information, and can be "// &
1057 : "used together with KEEP_ANGLES or KEEP_SYMMETRY.", &
1058 1455 : usage="KEEP_VOLUME TRUE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1059 1455 : CALL section_add_keyword(section, keyword)
1060 1455 : CALL keyword_release(keyword)
1061 :
1062 : CALL keyword_create(keyword, __LOCATION__, name="KEEP_ANGLES", &
1063 : description="Keep angles between the cell vectors constant, but "// &
1064 : "allow the lengths of the cell vectors to change independently "// &
1065 : "during cell optimization. This is implemented by projecting out "// &
1066 : "the components of angles in the cell gradient before the cell "// &
1067 : "is updated. Albeit general, this is most useful for triclinic "// &
1068 : "cells; to enforce higher symmetry, see KEEP_SYMMETRY.", &
1069 1455 : usage="KEEP_ANGLES TRUE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1070 1455 : CALL section_add_keyword(section, keyword)
1071 1455 : CALL keyword_release(keyword)
1072 :
1073 : CALL keyword_create(keyword, __LOCATION__, name="KEEP_SYMMETRY", &
1074 : description="Keep the requested initial cell symmetry as specified "// &
1075 : "in the FORCE_EVAL/SUBSYS/CELL section during cell optimization. "// &
1076 : "This is implemented by removing symmetry-breaking components and "// &
1077 : "taking averages of components if necessary in the cell gradient "// &
1078 : "before the cell is updated. To enforce the space group (which "// &
1079 : "requires spglib package), see KEEP_SPACE_GROUP.", &
1080 1455 : usage="KEEP_SYMMETRY TRUE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1081 1455 : CALL section_add_keyword(section, keyword)
1082 1455 : CALL keyword_release(keyword)
1083 :
1084 : CALL keyword_create( &
1085 : keyword, __LOCATION__, name="CONSTRAINT", &
1086 : description="Imposes a constraint on the pressure tensor by fixing the specified cell components. "// &
1087 : "Cell convention: a lies along x, b lies in the xy plane. The six independent components "// &
1088 : "are AX, BX, BY, CX, CY, CZ. A, B and C fix a complete cell vector: A = AX, B = BX and BY, "// &
1089 : "C = CX, CY and CZ. X, Y and Z follow the legacy direction tokens. X fixes every x "// &
1090 : "component: AX, BX and CX. Y fixes the complete b vector and the y component of c: "// &
1091 : "BX, BY and CY. Z fixes the complete c vector, because only c has a z component: Z equals C. "// &
1092 : "Accepted tokens: NONE, A, B, C, X, Y, Z, XY, XZ, YZ, AX, BX, BY, CX, CY, CZ. "// &
1093 : "Several tokens may be given on one line, the union of the fixed components is used. "// &
1094 : "NONE must stand alone, redundant tokens give a warning, and angle constraints "// &
1095 : "(ALPHA, BETA, GAMMA) are not supported yet. On a non-orthorhombic cell a constraint "// &
1096 : "that pins a shear component (BX, CX, CY), or a fixed diagonal component together "// &
1097 : "with KEEP_ANGLES, draws a warning: the pressure criterion is then met only when "// &
1098 : "the pinned values match the stress-free cell; otherwise it can stay off the "// &
1099 : "external pressure at the constrained minimum. Check the per-step pressure "// &
1100 : "convergence report.", &
1101 : usage="CONSTRAINT {NONE} | ({A|B|C|X|Y|Z|XY|XZ|YZ|AX|BX|BY|CX|CY|CZ} ...)", &
1102 2910 : type_of_var=char_t, n_var=-1, default_c_vals=["NONE"])
1103 1455 : CALL section_add_keyword(section, keyword)
1104 1455 : CALL keyword_release(keyword)
1105 :
1106 : CALL keyword_create(keyword, __LOCATION__, name="PRESSURE_TOLERANCE", &
1107 : description="Specifies the Pressure tolerance (compared to the external pressure) to achieve "// &
1108 : "during the cell optimization.", &
1109 : usage="PRESSURE_TOLERANCE {REAL}", unit_str="bar", &
1110 1455 : default_r_val=cp_unit_to_cp2k(100.0_dp, "bar"))
1111 1455 : CALL section_add_keyword(section, keyword)
1112 1455 : CALL keyword_release(keyword)
1113 :
1114 : ! Create the PRINT subsection
1115 1455 : NULLIFY (subsection)
1116 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1117 : description="Controls the printing properties during a geometry optimization run", &
1118 1455 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
1119 1455 : NULLIFY (print_key)
1120 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
1121 : description="Controls the printing of basic information during the Geometry Optimization", &
1122 1455 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1123 1455 : CALL section_add_subsection(subsection, print_key)
1124 1455 : CALL section_release(print_key)
1125 : CALL cp_print_key_section_create(print_key, __LOCATION__, "cell", &
1126 : description="Controls the printing of the cell eveytime a calculation using a new cell is started.", &
1127 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__", &
1128 1455 : unit_str="angstrom")
1129 1455 : CALL section_add_subsection(subsection, print_key)
1130 1455 : CALL section_release(print_key)
1131 1455 : CALL section_add_subsection(section, subsection)
1132 1455 : CALL section_release(subsection)
1133 :
1134 1455 : END SUBROUTINE create_cell_opt_section
1135 :
1136 : ! **************************************************************************************************
1137 : !> \brief creates the section for tuning transition states search
1138 : !> \param section the section to be created
1139 : !> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1140 : ! **************************************************************************************************
1141 1455 : SUBROUTINE create_ts_section(section)
1142 : TYPE(section_type), POINTER :: section
1143 :
1144 : TYPE(keyword_type), POINTER :: keyword
1145 : TYPE(section_type), POINTER :: print_key, subsection, subsection2, &
1146 : subsection3
1147 :
1148 : ! Create the Transition State subsection
1149 :
1150 1455 : NULLIFY (section, keyword, subsection, subsection2)
1151 : CALL section_create(section, __LOCATION__, name="TRANSITION_STATE", &
1152 : description="Specifies parameters to perform a transition state search", &
1153 1455 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1154 :
1155 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
1156 : description="Specify which kind of method to use for locating transition states", &
1157 : citations=[Henkelman1999], &
1158 : usage="METHOD (DIMER)", &
1159 : enum_c_vals=s2a("DIMER"), &
1160 : enum_desc=s2a("Uses the dimer method to optimize transition states."), &
1161 : enum_i_vals=[default_dimer_method_id], &
1162 2910 : default_i_val=default_dimer_method_id)
1163 1455 : CALL section_add_keyword(section, keyword)
1164 1455 : CALL keyword_release(keyword)
1165 :
1166 : CALL section_create(subsection, __LOCATION__, name="DIMER", &
1167 : description="Specifies parameters for Dimer Method", &
1168 1455 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1169 :
1170 : CALL keyword_create(keyword, __LOCATION__, name="DR", &
1171 : description="This keyword sets the value for the DR parameter.", &
1172 : usage="DR {real}", unit_str='angstrom', &
1173 1455 : default_r_val=cp_unit_to_cp2k(0.01_dp, "angstrom"))
1174 1455 : CALL section_add_keyword(subsection, keyword)
1175 1455 : CALL keyword_release(keyword)
1176 :
1177 : CALL keyword_create(keyword, __LOCATION__, name="INITIALIZATION_METHOD", &
1178 : description="Specify the initialization method of the dimer vector, "// &
1179 : "which is crucial for converging to the desired transition state. "// &
1180 : "If the DIMER_VECTOR section is defined explicitly, it will always "// &
1181 : "be parsed directly (e.g. in restart files); INITIALIZATION_METHOD "// &
1182 : "is only effective if the DIMER_VECTOR section is not explicit.", &
1183 : usage="INITIALIZATION_METHOD (RANDOM|MOLDEN)", &
1184 : enum_desc=s2a("Generate the initial dimer vector randomly. This is "// &
1185 : "the default for backwards compatibility; in practice "// &
1186 : "it may distort the structure and slow down convergence.", &
1187 : "Generate the initial dimer vector from one or more "// &
1188 : "vibrational normal modes as read from a MOLDEN file "// &
1189 : "produced by `VIBRATIONAL_ANALYSIS%PRINT%MOLDEN_VIB` "// &
1190 : "in a vibrational analysis task. Requires setting up "// &
1191 : "keywords `VIB_MOLDEN_NAME`, `VIB_INDEX` and `VIB_WEIGHT`."), &
1192 : enum_c_vals=s2a("RANDOM", "MOLDEN"), &
1193 : enum_i_vals=[dimer_init_random, dimer_init_molden], &
1194 1455 : default_i_val=dimer_init_random)
1195 1455 : CALL section_add_keyword(subsection, keyword)
1196 1455 : CALL keyword_release(keyword)
1197 :
1198 : CALL keyword_create(keyword, __LOCATION__, name="VIB_MOLDEN_NAME", &
1199 : description="The external molden file containing vibrational "// &
1200 : "normal modes for `INITIALIZATION_METHOD MOLDEN`.", &
1201 1455 : usage="VIB_MOLDEN_NAME <CHARACTER>", type_of_var=lchar_t)
1202 1455 : CALL section_add_keyword(subsection, keyword)
1203 1455 : CALL keyword_release(keyword)
1204 :
1205 : CALL keyword_create(keyword, __LOCATION__, name="VIB_INDEX", &
1206 : description="The index of one or more vibrational normal modes "// &
1207 : "from the file whose linear combination will form the initial "// &
1208 : "dimer vector.", &
1209 : usage="VIB_INDEX {integer} {integer} .. {integer}", repeats=.TRUE., &
1210 1455 : n_var=-1, default_i_vals=[1], type_of_var=integer_t)
1211 1455 : CALL section_add_keyword(subsection, keyword)
1212 1455 : CALL keyword_release(keyword)
1213 :
1214 : CALL keyword_create(keyword, __LOCATION__, name="VIB_WEIGHT", &
1215 : description="The weight of one or more vibrational normal modes "// &
1216 : "from the file whose linear combination will form the initial "// &
1217 : "dimer vector.", &
1218 : usage="VIB_WEIGHT {real} {real} .. {real}", repeats=.TRUE., &
1219 1455 : n_var=-1, default_r_vals=[1.0_dp], type_of_var=real_t)
1220 1455 : CALL section_add_keyword(subsection, keyword)
1221 1455 : CALL keyword_release(keyword)
1222 :
1223 : CALL keyword_create(keyword, __LOCATION__, name="INTERPOLATE_GRADIENT", &
1224 : description="This keyword controls the interpolation of the gradient whenever possible"// &
1225 : " during the optimization of the Dimer. The use of this keywords saves 1 evaluation"// &
1226 : " of energy/forces.", usage="INTERPOLATE_GRADIENT {logical}", default_l_val=.TRUE., &
1227 1455 : lone_keyword_l_val=.TRUE.)
1228 1455 : CALL section_add_keyword(subsection, keyword)
1229 1455 : CALL keyword_release(keyword)
1230 :
1231 : CALL keyword_create(keyword, __LOCATION__, name="ANGLE_TOLERANCE", &
1232 : description="This keyword sets the value of the tolerance angle for the line search"// &
1233 : " performed to optimize the orientation of the dimer.", &
1234 : usage="ANGLE_TOLERANCE {real}", unit_str='rad', &
1235 1455 : default_r_val=cp_unit_to_cp2k(5.0_dp, "deg"))
1236 1455 : CALL section_add_keyword(subsection, keyword)
1237 1455 : CALL keyword_release(keyword)
1238 :
1239 : CALL keyword_create(keyword, __LOCATION__, name="K-DIMER", &
1240 : description="This keyword activates the constrained k-dimer translation"// &
1241 : " J. Chem. Phys. 141, 164111 (2014).", &
1242 : citations=[Henkelman2014], &
1243 : usage="K-DIMER {logica}", &
1244 : default_l_val=.FALSE., &
1245 2910 : lone_keyword_l_val=.FALSE.)
1246 1455 : CALL section_add_keyword(subsection, keyword)
1247 1455 : CALL keyword_release(keyword)
1248 :
1249 : CALL keyword_create(keyword, __LOCATION__, name="BETA", &
1250 : description="Exponential factor for the switching function used in K-DIMER", &
1251 : usage="BETA {real}", &
1252 : default_r_val=5.0_dp, &
1253 1455 : lone_keyword_r_val=5.0_dp)
1254 1455 : CALL section_add_keyword(subsection, keyword)
1255 1455 : CALL keyword_release(keyword)
1256 :
1257 : CALL create_geoopt_section( &
1258 : subsection2, __LOCATION__, label="ROT_OPT", &
1259 : description="This section sets the environment for the optimization of the rotation of the Dimer.", &
1260 : just_optimizers=.TRUE., &
1261 1455 : use_model_hessian=.FALSE.)
1262 1455 : NULLIFY (subsection3)
1263 : CALL section_create(subsection3, __LOCATION__, name="PRINT", &
1264 : description="Controls the printing properties during the dimer rotation optimization run", &
1265 1455 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
1266 1455 : NULLIFY (print_key)
1267 :
1268 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1269 : description="Controls the printing of basic information during the Geometry Optimization", &
1270 1455 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1271 1455 : CALL section_add_subsection(subsection3, print_key)
1272 1455 : CALL section_release(print_key)
1273 :
1274 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ROTATIONAL_INFO", &
1275 : description="Controls the printing basic info during the cleaning of the "// &
1276 : "rotational degrees of freedom.", print_level=low_print_level, &
1277 1455 : add_last=add_last_numeric, filename="__STD_OUT__")
1278 : CALL keyword_create(keyword, __LOCATION__, name="COORDINATES", &
1279 : description="Prints atomic coordinates after rotation", &
1280 1455 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1281 1455 : CALL section_add_keyword(print_key, keyword)
1282 1455 : CALL keyword_release(keyword)
1283 1455 : CALL section_add_subsection(subsection3, print_key)
1284 1455 : CALL section_release(print_key)
1285 :
1286 1455 : CALL section_add_subsection(subsection2, subsection3)
1287 1455 : CALL section_release(subsection3)
1288 1455 : CALL section_add_subsection(subsection, subsection2)
1289 1455 : CALL section_release(subsection2)
1290 :
1291 : CALL section_create(subsection2, __LOCATION__, name="DIMER_VECTOR", &
1292 : description="Specifies the initial dimer vector. This "// &
1293 : "section overrides INITIALIZATION_METHOD, and will be "// &
1294 : "updated on each step for producing the restart files.", &
1295 1455 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1296 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1297 : description="Specify on each line the components of the dimer vector.", repeats=.TRUE., &
1298 1455 : usage="{Real} {Real} {Real}", type_of_var=real_t, n_var=-1)
1299 1455 : CALL section_add_keyword(subsection2, keyword)
1300 1455 : CALL keyword_release(keyword)
1301 1455 : CALL section_add_subsection(subsection, subsection2)
1302 1455 : CALL section_release(subsection2)
1303 :
1304 1455 : CALL section_add_subsection(section, subsection)
1305 1455 : CALL section_release(subsection)
1306 :
1307 1455 : END SUBROUTINE create_ts_section
1308 :
1309 : ! **************************************************************************************************
1310 : !> \brief creates the BFGS section
1311 : !> \param section the section to be created
1312 : !> \param use_model_hessian ...
1313 : !> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1314 : ! **************************************************************************************************
1315 5820 : SUBROUTINE create_bfgs_section(section, use_model_hessian)
1316 : TYPE(section_type), POINTER :: section
1317 : LOGICAL, INTENT(IN) :: use_model_hessian
1318 :
1319 : TYPE(keyword_type), POINTER :: keyword
1320 : TYPE(section_type), POINTER :: print_key
1321 :
1322 : ! create the BFGS subsection
1323 :
1324 5820 : NULLIFY (section, keyword, print_key)
1325 : CALL section_create(section, __LOCATION__, name="BFGS", &
1326 : description="Provides parameters to tune the BFGS optimization", &
1327 5820 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1328 :
1329 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
1330 : description="Matrix updated by full-memory BFGS. DIRECT updates the Hessian; "// &
1331 : "INVERSE updates its inverse without a full diagonalization at each step.", &
1332 : usage="METHOD INVERSE", &
1333 : enum_c_vals=s2a("DIRECT", "INVERSE"), &
1334 5820 : enum_i_vals=[bfgs_direct, bfgs_inverse], default_i_val=bfgs_direct)
1335 5820 : CALL section_add_keyword(section, keyword)
1336 5820 : CALL keyword_release(keyword)
1337 :
1338 : CALL keyword_create(keyword, __LOCATION__, name="TRUST_RADIUS", &
1339 : description="Trust radius used in BFGS. Previously set to 0.1. "// &
1340 : "Large values can lead to instabilities", &
1341 : usage="TRUST_RADIUS {real}", unit_str='angstrom', &
1342 5820 : default_r_val=cp_unit_to_cp2k(0.25_dp, "angstrom"))
1343 5820 : CALL section_add_keyword(section, keyword)
1344 5820 : CALL keyword_release(keyword)
1345 :
1346 : CALL keyword_create(keyword, __LOCATION__, name="USE_MODEL_HESSIAN", &
1347 : description="Uses a model Hessian as initial guess instead of a unit matrix."// &
1348 : " Should lead in general to improved convergence might be switched off for exotic cases", &
1349 : usage="USE_MODEL_HESSIAN", &
1350 : citations=[Lindh1995], &
1351 11640 : default_l_val=use_model_hessian, lone_keyword_l_val=.TRUE.)
1352 5820 : CALL section_add_keyword(section, keyword)
1353 5820 : CALL keyword_release(keyword)
1354 :
1355 : CALL keyword_create(keyword, __LOCATION__, name="USE_RAT_FUN_OPT", &
1356 : description="Includes a rational function optimization to determine the step. "// &
1357 : "Previously default but did not improve convergence in many cases. "// &
1358 : "Not supported by inverse-Hessian update method.", &
1359 : usage="USE_RAT_FUN_OPT", &
1360 5820 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1361 5820 : CALL section_add_keyword(section, keyword)
1362 5820 : CALL keyword_release(keyword)
1363 :
1364 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_HESSIAN", &
1365 : description="Reads the initial BFGS matrix from file. Hessian and inverse-Hessian "// &
1366 : "restarts are converted to the selected METHOD when necessary.", &
1367 : usage="RESTART_HESSIAN", &
1368 5820 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1369 5820 : CALL section_add_keyword(section, keyword)
1370 5820 : CALL keyword_release(keyword)
1371 :
1372 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_FILE_NAME", &
1373 : description="Specifies the name of the file used to read the initial Hessian.", &
1374 : usage="RESTART_FILE_NAME {filename}", &
1375 5820 : default_lc_val="")
1376 5820 : CALL section_add_keyword(section, keyword)
1377 5820 : CALL keyword_release(keyword)
1378 :
1379 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1380 : description="Controls the printing of Hessian Restart file", &
1381 : print_level=low_print_level, add_last=add_last_numeric, filename="BFGS", &
1382 5820 : common_iter_levels=2)
1383 5820 : CALL section_add_subsection(section, print_key)
1384 5820 : CALL section_release(print_key)
1385 :
1386 5820 : END SUBROUTINE create_bfgs_section
1387 :
1388 : ! **************************************************************************************************
1389 : !> \brief creates the CG section
1390 : !> \param section the section to be created
1391 : !> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1392 : ! **************************************************************************************************
1393 5820 : SUBROUTINE create_cg_section(section)
1394 : TYPE(section_type), POINTER :: section
1395 :
1396 : TYPE(keyword_type), POINTER :: keyword
1397 : TYPE(section_type), POINTER :: subsection, subsubsection
1398 :
1399 : ! create the CG subsection
1400 :
1401 5820 : NULLIFY (section, subsection, subsubsection, keyword)
1402 : CALL section_create(section, __LOCATION__, name="CG", &
1403 : description="Provides parameters to tune the conjugate gradient optimization", &
1404 5820 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1405 :
1406 : CALL keyword_create(keyword, __LOCATION__, name="MAX_STEEP_STEPS", &
1407 : description="Maximum number of steepest descent steps before starting the"// &
1408 : " conjugate gradients optimization.", &
1409 : usage="MAX_STEEP_STEPS {integer}", &
1410 5820 : default_i_val=0)
1411 5820 : CALL section_add_keyword(section, keyword)
1412 5820 : CALL keyword_release(keyword)
1413 :
1414 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_LIMIT", &
1415 : description="Cosine of the angle between two consecutive searching directions."// &
1416 : " If the angle during a CG optimization is less than the one corresponding to"// &
1417 : " to the RESTART_LIMIT the CG is reset and one step of steepest descent is"// &
1418 : " performed.", &
1419 : usage="RESTART_LIMIT {real}", &
1420 5820 : default_r_val=0.9_dp)
1421 5820 : CALL section_add_keyword(section, keyword)
1422 5820 : CALL keyword_release(keyword)
1423 :
1424 : CALL keyword_create(keyword, __LOCATION__, name="FLETCHER_REEVES", &
1425 : description="Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients", &
1426 : usage="FLETCHER_REEVES", &
1427 5820 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1428 5820 : CALL section_add_keyword(section, keyword)
1429 5820 : CALL keyword_release(keyword)
1430 :
1431 : ! Line Search section
1432 : CALL section_create(subsection, __LOCATION__, name="LINE_SEARCH", &
1433 : description="Provides parameters to tune the line search during the conjugate gradient optimization", &
1434 5820 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1435 :
1436 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
1437 : description="1D line search algorithm to be used with the CG optimizer,"// &
1438 : " in increasing order of robustness and cost. ", &
1439 : usage="TYPE GOLD", &
1440 : default_i_val=ls_gold, &
1441 : enum_c_vals=s2a("2PNT", "GOLD", "FIT"), &
1442 : enum_desc=s2a("extrapolate based on 2 points", &
1443 : "perform 1D golden section search of the minimum (very expensive)", &
1444 : "perform 1D fit of a parabola on several evaluation of energy "// &
1445 : "(very expensive and more robust vs numerical noise)"), &
1446 5820 : enum_i_vals=[ls_2pnt, ls_gold, ls_fit])
1447 5820 : CALL section_add_keyword(subsection, keyword)
1448 5820 : CALL keyword_release(keyword)
1449 :
1450 : ! 2PNT
1451 5820 : NULLIFY (subsubsection)
1452 : CALL section_create(subsubsection, __LOCATION__, name="2PNT", &
1453 : description="Provides parameters to tune the line search for the two point based line search.", &
1454 5820 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1455 :
1456 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ALLOWED_STEP", &
1457 : description="Max allowed value for the line search step.", &
1458 : usage="MAX_ALLOWED_STEP {real}", unit_str="internal_cp2k", &
1459 5820 : default_r_val=0.25_dp)
1460 5820 : CALL section_add_keyword(subsubsection, keyword)
1461 5820 : CALL keyword_release(keyword)
1462 :
1463 : CALL keyword_create( &
1464 : keyword, __LOCATION__, name="LINMIN_GRAD_ONLY", &
1465 : description="Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).", &
1466 : usage="LINMIN_GRAD_ONLY T", &
1467 5820 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1468 5820 : CALL section_add_keyword(subsubsection, keyword)
1469 5820 : CALL keyword_release(keyword)
1470 :
1471 5820 : CALL section_add_subsection(subsection, subsubsection)
1472 5820 : CALL section_release(subsubsection)
1473 :
1474 : ! GOLD
1475 5820 : NULLIFY (subsubsection)
1476 : CALL section_create(subsubsection, __LOCATION__, name="GOLD", &
1477 : description="Provides parameters to tune the line search for the gold search.", &
1478 5820 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1479 :
1480 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_STEP", &
1481 : description="Initial step size used, e.g. for bracketing or minimizers. "// &
1482 : "Might need to be reduced for systems with close contacts", &
1483 : usage="INITIAL_STEP {real}", unit_str="internal_cp2k", &
1484 5820 : default_r_val=0.2_dp)
1485 5820 : CALL section_add_keyword(subsubsection, keyword)
1486 5820 : CALL keyword_release(keyword)
1487 :
1488 : CALL keyword_create(keyword, __LOCATION__, name="BRACK_LIMIT", &
1489 : description="Limit in 1D bracketing during line search in Conjugate Gradients Optimization.", &
1490 : usage="BRACK_LIMIT {real}", unit_str="internal_cp2k", &
1491 5820 : default_r_val=100.0_dp)
1492 5820 : CALL section_add_keyword(subsubsection, keyword)
1493 5820 : CALL keyword_release(keyword)
1494 :
1495 : CALL keyword_create(keyword, __LOCATION__, name="BRENT_TOL", &
1496 : description="Tolerance requested during Brent line search in Conjugate Gradients Optimization.", &
1497 : usage="BRENT_TOL {real}", unit_str="internal_cp2k", &
1498 5820 : default_r_val=0.01_dp)
1499 5820 : CALL section_add_keyword(subsubsection, keyword)
1500 5820 : CALL keyword_release(keyword)
1501 :
1502 : CALL keyword_create(keyword, __LOCATION__, name="BRENT_MAX_ITER", &
1503 : description="Maximum number of iterations in brent algorithm "// &
1504 : "(used for the line search in Conjugated Gradients Optimization)", &
1505 : usage="BRENT_MAX_ITER {integer}", &
1506 5820 : default_i_val=100)
1507 5820 : CALL section_add_keyword(subsubsection, keyword)
1508 5820 : CALL keyword_release(keyword)
1509 5820 : CALL section_add_subsection(subsection, subsubsection)
1510 5820 : CALL section_release(subsubsection)
1511 :
1512 5820 : CALL section_add_subsection(section, subsection)
1513 5820 : CALL section_release(subsection)
1514 5820 : END SUBROUTINE create_cg_section
1515 :
1516 : ! **************************************************************************************************
1517 : !> \brief creates the LBFGS section
1518 : !> \param section the section to be created
1519 : !> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
1520 : ! **************************************************************************************************
1521 5820 : SUBROUTINE create_lbfgs_section(section)
1522 : TYPE(section_type), POINTER :: section
1523 :
1524 : TYPE(keyword_type), POINTER :: keyword
1525 :
1526 : ! create the LBFGS section
1527 :
1528 5820 : NULLIFY (section, keyword)
1529 : CALL section_create(section, __LOCATION__, name="LBFGS", &
1530 : description="Provides parameters to tune the limited memory BFGS (LBFGS) optimization", &
1531 : n_keywords=0, n_subsections=1, repeats=.FALSE., &
1532 11640 : citations=[Byrd1995])
1533 :
1534 : CALL keyword_create(keyword, __LOCATION__, name="MAX_H_RANK", &
1535 : description="Maximum rank (and consequently size) of the "// &
1536 : "approximate Hessian matrix used by the LBFGS optimizer. "// &
1537 : "Larger values (e.g. 30) will accelerate the convergence behaviour "// &
1538 : "at the cost of a larger memory consumption.", &
1539 : usage="MAX_H_RANK {integer}", &
1540 5820 : default_i_val=5)
1541 5820 : CALL section_add_keyword(section, keyword)
1542 5820 : CALL keyword_release(keyword)
1543 :
1544 : CALL keyword_create(keyword, __LOCATION__, name="MAX_F_PER_ITER", &
1545 : description="Maximum number of force evaluations per iteration"// &
1546 : " (used for the line search)", &
1547 : usage="MAX_F_PER_ITER {integer}", &
1548 5820 : default_i_val=20)
1549 5820 : CALL section_add_keyword(section, keyword)
1550 5820 : CALL keyword_release(keyword)
1551 :
1552 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
1553 : description="How much output is written out by the LBFGS algorithm. "// &
1554 : "Currently this is independent of the &GLOBAL/PRINT_LEVEL setting.", &
1555 : usage="PRINT_LEVEL MEDIUM", &
1556 : enum_c_vals=s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
1557 : enum_desc=s2a("Almost no output", &
1558 : "Little output about f and |proj g| every iteration", &
1559 : "Quite some output about details every iteration", &
1560 : "Lots of output about changes of active set and final x", &
1561 : "Everything is written out, useful for debugging purposes only"), &
1562 : enum_i_vals=[silent_lbfgs, low_lbfgs, medium_lbfgs, &
1563 : high_lbfgs, debug_lbfgs], &
1564 5820 : default_i_val=low_print_level)
1565 5820 : CALL section_add_keyword(section, keyword)
1566 5820 : CALL keyword_release(keyword)
1567 :
1568 : CALL keyword_create(keyword, __LOCATION__, name="WANTED_PROJ_GRADIENT", &
1569 : description="Convergence criterion (overrides the general ones):"// &
1570 : " Requested norm threshold of the gradient multiplied"// &
1571 : " by the approximate Hessian.", &
1572 : usage="WANTED_PROJ_GRADIENT {real}", unit_str="internal_cp2k", &
1573 5820 : default_r_val=1.0E-16_dp)
1574 5820 : CALL section_add_keyword(section, keyword)
1575 5820 : CALL keyword_release(keyword)
1576 :
1577 : CALL keyword_create(keyword, __LOCATION__, name="WANTED_REL_F_ERROR", &
1578 : description="Convergence criterion (overrides the general ones):"// &
1579 : " Requested relative error on the objective function"// &
1580 : " of the optimizer (the energy)", &
1581 : usage="WANTED_REL_F_ERROR {real}", unit_str="internal_cp2k", &
1582 5820 : default_r_val=1.0E-16_dp)
1583 5820 : CALL section_add_keyword(section, keyword)
1584 5820 : CALL keyword_release(keyword)
1585 :
1586 : CALL keyword_create( &
1587 : keyword, __LOCATION__, name="TRUST_RADIUS", &
1588 : description="Trust radius used in LBFGS. Not completely in depth tested. Negativ values means no trust radius is used.", &
1589 : usage="TRUST_RADIUS {real}", unit_str='angstrom', &
1590 5820 : default_r_val=-1.0_dp)
1591 5820 : CALL section_add_keyword(section, keyword)
1592 5820 : CALL keyword_release(keyword)
1593 :
1594 : CALL keyword_create(keyword, __LOCATION__, name="__CONTROL_VAL", &
1595 : description="Hidden parameter that controls the printing behavior "// &
1596 : "of the LBFGS optimizer for advanced debug purposes. This option "// &
1597 : "overrides PRINT_LEVEL setting if explicit.", &
1598 5820 : default_i_val=-1)
1599 5820 : CALL section_add_keyword(section, keyword)
1600 5820 : CALL keyword_release(keyword)
1601 :
1602 5820 : END SUBROUTINE create_lbfgs_section
1603 :
1604 : ! **************************************************************************************************
1605 : !> \brief creates the flexible_partitioning section
1606 : !> \param section the section to be created
1607 : !> \author Joost VandeVondele [04.2006]
1608 : ! **************************************************************************************************
1609 1455 : SUBROUTINE create_fp_section(section)
1610 : TYPE(section_type), POINTER :: section
1611 :
1612 : TYPE(keyword_type), POINTER :: keyword
1613 : TYPE(section_type), POINTER :: print_key
1614 :
1615 1455 : CPASSERT(.NOT. ASSOCIATED(section))
1616 : CALL section_create(section, __LOCATION__, name="FLEXIBLE_PARTITIONING", &
1617 : description="This section sets up flexible_partitioning", &
1618 1455 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
1619 :
1620 1455 : NULLIFY (keyword, print_key)
1621 :
1622 : CALL keyword_create(keyword, __LOCATION__, name="CENTRAL_ATOM", &
1623 : description="Specifies the central atom.", &
1624 : usage="CENTRAL_ATOM {integer}", &
1625 1455 : n_var=1, type_of_var=integer_t)
1626 1455 : CALL section_add_keyword(section, keyword)
1627 1455 : CALL keyword_release(keyword)
1628 :
1629 : CALL keyword_create(keyword, __LOCATION__, name="INNER_ATOMS", &
1630 : description="Specifies the list of atoms that should remain close to the central atom.", &
1631 : usage="INNER_ATOMS {integer} {integer} .. {integer}", &
1632 1455 : n_var=-1, type_of_var=integer_t)
1633 1455 : CALL section_add_keyword(section, keyword)
1634 1455 : CALL keyword_release(keyword)
1635 :
1636 : CALL keyword_create(keyword, __LOCATION__, name="OUTER_ATOMS", &
1637 : description="Specifies the list of atoms that should remain far from the central atom.", &
1638 : usage="OUTER_ATOMS {integer} {integer} .. {integer}", &
1639 1455 : n_var=-1, type_of_var=integer_t)
1640 1455 : CALL section_add_keyword(section, keyword)
1641 1455 : CALL keyword_release(keyword)
1642 :
1643 : CALL keyword_create(keyword, __LOCATION__, name="INNER_RADIUS", &
1644 : description="radius of the inner wall", &
1645 : usage="INNER_RADIUS {real} ", type_of_var=real_t, &
1646 1455 : n_var=1, unit_str="angstrom")
1647 1455 : CALL section_add_keyword(section, keyword)
1648 1455 : CALL keyword_release(keyword)
1649 :
1650 : CALL keyword_create(keyword, __LOCATION__, name="OUTER_RADIUS", &
1651 : description="radius of the outer wall", &
1652 : usage="OUTER_RADIUS {real} ", type_of_var=real_t, &
1653 1455 : n_var=1, unit_str="angstrom")
1654 1455 : CALL section_add_keyword(section, keyword)
1655 1455 : CALL keyword_release(keyword)
1656 :
1657 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
1658 : description="Sets the force constant of the repulsive harmonic potential", &
1659 1455 : usage="STRENGTH 1.0", default_r_val=1.0_dp)
1660 1455 : CALL section_add_keyword(section, keyword)
1661 1455 : CALL keyword_release(keyword)
1662 :
1663 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
1664 : description="If a bias potential counter-acting the weight term should be applied (recommended).", &
1665 1455 : usage="BIAS F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1666 1455 : CALL section_add_keyword(section, keyword)
1667 1455 : CALL keyword_release(keyword)
1668 :
1669 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
1670 : description="Sets the temperature parameter that is used in the baising potential."// &
1671 : " It is recommended to use the actual simulation temperature", &
1672 1455 : usage="TEMPERATURE 300", default_r_val=300.0_dp, unit_str='K')
1673 1455 : CALL section_add_keyword(section, keyword)
1674 1455 : CALL keyword_release(keyword)
1675 :
1676 : CALL keyword_create(keyword, __LOCATION__, name="SMOOTH_WIDTH", &
1677 : description="Sets the width of the smooth counting function.", &
1678 1455 : usage="SMOOTH_WIDTH 0.2", default_r_val=0.02_dp, unit_str='angstrom')
1679 1455 : CALL section_add_keyword(section, keyword)
1680 1455 : CALL keyword_release(keyword)
1681 :
1682 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WEIGHTS", &
1683 : description="Controls the printing of FP info during flexible partitioning simulations.", &
1684 : print_level=low_print_level, common_iter_levels=1, &
1685 1455 : filename="FLEXIBLE_PARTIONING")
1686 1455 : CALL section_add_subsection(section, print_key)
1687 1455 : CALL section_release(print_key)
1688 :
1689 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CONTROL", &
1690 : description="Controls the printing of FP info at startup", &
1691 : print_level=low_print_level, common_iter_levels=1, &
1692 1455 : filename="__STD_OUT__")
1693 1455 : CALL section_add_subsection(section, print_key)
1694 1455 : CALL section_release(print_key)
1695 :
1696 1455 : END SUBROUTINE create_fp_section
1697 :
1698 : ! **************************************************************************************************
1699 : !> \brief ...
1700 : !> \param section will contain the driver section
1701 : !> \author mceriotti
1702 : ! **************************************************************************************************
1703 1455 : SUBROUTINE create_driver_section(section)
1704 : TYPE(section_type), POINTER :: section
1705 :
1706 : TYPE(keyword_type), POINTER :: keyword
1707 :
1708 1455 : CPASSERT(.NOT. ASSOCIATED(section))
1709 : CALL section_create(section, __LOCATION__, name="DRIVER", &
1710 : description="This section defines the parameters needed to run in i-PI driver mode.", &
1711 : citations=[Ceriotti2014, Kapil2016], &
1712 4365 : n_keywords=4, n_subsections=0, repeats=.FALSE.)
1713 :
1714 1455 : NULLIFY (keyword)
1715 : CALL keyword_create(keyword, __LOCATION__, name="unix", &
1716 : description="Use a UNIX socket rather than an INET socket.", &
1717 : usage="unix LOGICAL", &
1718 1455 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1719 1455 : CALL section_add_keyword(section, keyword)
1720 1455 : CALL keyword_release(keyword)
1721 :
1722 : CALL keyword_create(keyword, __LOCATION__, name="port", &
1723 : description="Port number for the i-PI server.", &
1724 : usage="port <INTEGER>", &
1725 1455 : default_i_val=12345)
1726 1455 : CALL section_add_keyword(section, keyword)
1727 1455 : CALL keyword_release(keyword)
1728 :
1729 : CALL keyword_create(keyword, __LOCATION__, name="host", &
1730 : description="Host name for the i-PI server.", &
1731 : usage="host <HOSTNAME>", &
1732 1455 : default_c_val="localhost")
1733 1455 : CALL section_add_keyword(section, keyword)
1734 1455 : CALL keyword_release(keyword)
1735 :
1736 : CALL keyword_create(keyword, __LOCATION__, name="PREFIX", &
1737 : description="Prefix used to build the path of the UNIX socket file, "// &
1738 : "as /tmp/<PREFIX>_<HOST>. Only relevant if UNIX is set to true.", &
1739 : usage="PREFIX ipi", &
1740 1455 : default_c_val="ipi")
1741 1455 : CALL section_add_keyword(section, keyword)
1742 1455 : CALL keyword_release(keyword)
1743 :
1744 : CALL keyword_create(keyword, __LOCATION__, name="SLEEP_TIME", &
1745 : description="Sleeping time while waiting for for driver commands [s].", &
1746 : usage="SLEEP_TIME 0.1", &
1747 1455 : default_r_val=0.01_dp)
1748 1455 : CALL section_add_keyword(section, keyword)
1749 1455 : CALL keyword_release(keyword)
1750 :
1751 1455 : END SUBROUTINE create_driver_section
1752 :
1753 : ! **************************************************************************************************
1754 : !> \brief creates the section for a path integral run
1755 : !> \param section will contain the pint section
1756 : !> \author fawzi
1757 : ! **************************************************************************************************
1758 1455 : SUBROUTINE create_pint_section(section)
1759 : TYPE(section_type), POINTER :: section
1760 :
1761 : TYPE(keyword_type), POINTER :: keyword
1762 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection
1763 :
1764 1455 : CPASSERT(.NOT. ASSOCIATED(section))
1765 : CALL section_create(section, __LOCATION__, name="PINT", &
1766 : description="The section that controls a path integral run", &
1767 1455 : n_keywords=13, n_subsections=9, repeats=.FALSE.)
1768 1455 : NULLIFY (keyword)
1769 :
1770 : CALL keyword_create(keyword, __LOCATION__, name="p", &
1771 : description="Specify number beads to use", repeats=.FALSE., &
1772 1455 : default_i_val=3)
1773 1455 : CALL section_add_keyword(section, keyword)
1774 1455 : CALL keyword_release(keyword)
1775 : CALL keyword_create(keyword, __LOCATION__, name="proc_per_replica", &
1776 : description="Specify number of processors to use for each replica", &
1777 1455 : repeats=.FALSE., default_i_val=0)
1778 1455 : CALL section_add_keyword(section, keyword)
1779 1455 : CALL keyword_release(keyword)
1780 : CALL keyword_create(keyword, __LOCATION__, name="num_steps", &
1781 : description="Number of steps (if MAX_STEP is not explicitly given"// &
1782 : " the program will perform this number of steps)", repeats=.FALSE., &
1783 1455 : default_i_val=3)
1784 1455 : CALL section_add_keyword(section, keyword)
1785 1455 : CALL keyword_release(keyword)
1786 : CALL keyword_create(keyword, __LOCATION__, name="MAX_STEP", &
1787 : description="Maximum step number (the program will stop if"// &
1788 : " ITERATION >= MAX_STEP even if NUM_STEPS has not been reached)", &
1789 1455 : repeats=.FALSE., default_i_val=10)
1790 1455 : CALL section_add_keyword(section, keyword)
1791 1455 : CALL keyword_release(keyword)
1792 : CALL keyword_create(keyword, __LOCATION__, name="iteration", &
1793 : description="Specify the iteration number from which it should be "// &
1794 1455 : "counted", default_i_val=0)
1795 1455 : CALL section_add_keyword(section, keyword)
1796 1455 : CALL keyword_release(keyword)
1797 : CALL keyword_create(keyword, __LOCATION__, name="Temp", &
1798 : description="The temperature you want to simulate", &
1799 : default_r_val=cp_unit_to_cp2k(300._dp, "K"), &
1800 1455 : unit_str="K")
1801 1455 : CALL section_add_keyword(section, keyword)
1802 1455 : CALL keyword_release(keyword)
1803 : CALL keyword_create(keyword, __LOCATION__, name="kT_CORRECTION", &
1804 : description="Corrects for the loss of temperature due to constrained "// &
1805 : "degrees of freedom for Nose-Hover chains and numeric integration", &
1806 1455 : repeats=.FALSE., default_l_val=.FALSE.)
1807 1455 : CALL section_add_keyword(section, keyword)
1808 1455 : CALL keyword_release(keyword)
1809 : CALL keyword_create(keyword, __LOCATION__, name="T_tol", variants=["temp_to"], &
1810 : description="threshold for the oscillations of the temperature "// &
1811 : "excedeed which the temperature is rescaled. 0 means no rescaling.", &
1812 2910 : default_r_val=0._dp, unit_str="K")
1813 1455 : CALL section_add_keyword(section, keyword)
1814 1455 : CALL keyword_release(keyword)
1815 : CALL keyword_create(keyword, __LOCATION__, name="dt", &
1816 : description="timestep (might be subdivised in nrespa subtimesteps", &
1817 : repeats=.FALSE., &
1818 : default_r_val=cp_unit_to_cp2k(1.0_dp, "fs"), &
1819 1455 : usage="dt 1.0", unit_str="fs")
1820 1455 : CALL section_add_keyword(section, keyword)
1821 1455 : CALL keyword_release(keyword)
1822 : CALL keyword_create(keyword, __LOCATION__, name="HARM_INT", &
1823 : description="integrator scheme for integrating the harmonic bead springs.", &
1824 : usage="HARM_INT (NUMERIC|EXACT)", &
1825 : default_i_val=integrate_numeric, &
1826 : enum_c_vals=s2a("NUMERIC", "EXACT"), &
1827 1455 : enum_i_vals=[integrate_numeric, integrate_exact])
1828 1455 : CALL section_add_keyword(section, keyword)
1829 1455 : CALL keyword_release(keyword)
1830 : CALL keyword_create(keyword, __LOCATION__, name="nrespa", &
1831 : description="number of respa steps for the bead for each md step", &
1832 1455 : repeats=.FALSE., default_i_val=5)
1833 1455 : CALL section_add_keyword(section, keyword)
1834 1455 : CALL keyword_release(keyword)
1835 :
1836 : CALL keyword_create(keyword, __LOCATION__, name="transformation", &
1837 : description="Specifies the coordinate transformation to use", &
1838 : usage="TRANSFORMATION (NORMAL|STAGE)", &
1839 : default_i_val=transformation_normal, &
1840 : enum_c_vals=s2a("NORMAL", "STAGE"), &
1841 1455 : enum_i_vals=[transformation_normal, transformation_stage])
1842 :
1843 1455 : CALL section_add_keyword(section, keyword)
1844 1455 : CALL keyword_release(keyword)
1845 : CALL keyword_create(keyword, __LOCATION__, name="propagator", &
1846 : description="Specifies the real time propagator to use", &
1847 : usage="PROPAGATOR (PIMD|RPMD|CMD|BCMD)", &
1848 : default_i_val=propagator_pimd, &
1849 : enum_c_vals=s2a("PIMD", "RPMD", "CMD", "BCMD"), &
1850 1455 : enum_i_vals=[propagator_pimd, propagator_rpmd, propagator_cmd, propagator_bcmd])
1851 1455 : CALL section_add_keyword(section, keyword)
1852 1455 : CALL keyword_release(keyword)
1853 : CALL keyword_create(keyword, __LOCATION__, name="FIX_CENTROID_POS", &
1854 : description="Propagate all DOF but the centroid - "// &
1855 : "useful for equilibration of the non-centroid modes "// &
1856 : "(activated only if TRANSFORMATION==NORMAL)", &
1857 : repeats=.FALSE., default_l_val=.FALSE., &
1858 1455 : lone_keyword_l_val=.TRUE.)
1859 1455 : CALL section_add_keyword(section, keyword)
1860 1455 : CALL keyword_release(keyword)
1861 :
1862 1455 : NULLIFY (subsection, subsubsection)
1863 : CALL section_create(subsection, __LOCATION__, name="NORMALMODE", &
1864 : description="Controls the normal mode transformation", &
1865 1455 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
1866 : CALL keyword_create(keyword, __LOCATION__, name="Q_CENTROID", &
1867 : description="Value of the thermostat mass of centroid degree of freedom", &
1868 1455 : repeats=.FALSE., default_r_val=-1.0_dp)
1869 1455 : CALL section_add_keyword(subsection, keyword)
1870 1455 : CALL keyword_release(keyword)
1871 : CALL keyword_create(keyword, __LOCATION__, name="Q_BEAD", &
1872 : description="Value of the thermostat mass of non-centroid degrees of freedom", &
1873 1455 : repeats=.FALSE., default_r_val=-1.0_dp)
1874 1455 : CALL section_add_keyword(subsection, keyword)
1875 1455 : CALL keyword_release(keyword)
1876 : CALL keyword_create(keyword, __LOCATION__, name="MODEFACTOR", &
1877 : description="mass scale factor for non-centroid degrees of freedom", &
1878 1455 : repeats=.FALSE., default_r_val=1.0_dp)
1879 1455 : CALL section_add_keyword(subsection, keyword)
1880 1455 : CALL keyword_release(keyword)
1881 : CALL keyword_create(keyword, __LOCATION__, name="GAMMA", &
1882 : description="mass scale factor for non-centroid degrees of freedom, &
1883 : & naming convention according to Witt, 2008, <https://doi.org/10.1063/1.3125009>.", &
1884 1455 : repeats=.FALSE., default_r_val=8.0_dp)
1885 1455 : CALL section_add_keyword(subsection, keyword)
1886 1455 : CALL keyword_release(keyword)
1887 :
1888 1455 : CALL section_add_subsection(section, subsection)
1889 1455 : CALL section_release(subsection)
1890 :
1891 : CALL section_create(subsection, __LOCATION__, name="staging", &
1892 : description="The section that controls the staging transformation", &
1893 1455 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1894 : CALL keyword_create(keyword, __LOCATION__, name="j", &
1895 : description="Value of the j parameter for the staging transformation", &
1896 1455 : repeats=.FALSE., default_i_val=2)
1897 1455 : CALL section_add_keyword(subsection, keyword)
1898 1455 : CALL keyword_release(keyword)
1899 : CALL keyword_create(keyword, __LOCATION__, name="Q_END", &
1900 : description="Value of the nose-hoover mass for the endbead (Q_end)", &
1901 1455 : repeats=.FALSE., default_i_val=2)
1902 1455 : CALL section_add_keyword(subsection, keyword)
1903 1455 : CALL keyword_release(keyword)
1904 1455 : CALL section_add_subsection(section, subsection)
1905 1455 : CALL section_release(subsection)
1906 :
1907 : CALL section_create(subsection, __LOCATION__, name="BEADS", &
1908 : description="Sets positions and velocities of the beads", &
1909 : n_keywords=0, n_subsections=2, &
1910 1455 : repeats=.FALSE.)
1911 1455 : CALL create_coord_section(subsubsection, "BEADS")
1912 1455 : CALL section_add_subsection(subsection, subsubsection)
1913 1455 : CALL section_release(subsubsection)
1914 1455 : CALL create_velocity_section(subsubsection, "BEADS")
1915 1455 : CALL section_add_subsection(subsection, subsubsection)
1916 1455 : CALL section_release(subsubsection)
1917 1455 : CALL section_add_subsection(section, subsection)
1918 1455 : CALL section_release(subsection)
1919 :
1920 : CALL section_create(subsection, __LOCATION__, name="NOSE", &
1921 : description="Controls the Nose-Hoover thermostats", &
1922 : n_keywords=1, n_subsections=2, &
1923 1455 : repeats=.FALSE.)
1924 : CALL keyword_create(keyword, __LOCATION__, name="nnos", &
1925 : description="length of nose-hoover chain. 0 means no thermostat", &
1926 1455 : repeats=.FALSE., default_i_val=2)
1927 1455 : CALL section_add_keyword(subsection, keyword)
1928 1455 : CALL keyword_release(keyword)
1929 1455 : CALL create_coord_section(subsubsection, "NOSE")
1930 1455 : CALL section_add_subsection(subsection, subsubsection)
1931 1455 : CALL section_release(subsubsection)
1932 1455 : CALL create_velocity_section(subsubsection, "NOSE")
1933 1455 : CALL section_add_subsection(subsection, subsubsection)
1934 1455 : CALL section_release(subsubsection)
1935 1455 : CALL section_add_subsection(section, subsection)
1936 1455 : CALL section_release(subsection)
1937 :
1938 1455 : CALL create_gle_section(subsection)
1939 1455 : CALL section_add_subsection(section, subsection)
1940 1455 : CALL section_release(subsection)
1941 :
1942 : CALL section_create(subsection, __LOCATION__, name="PILE", &
1943 : description="Controls the PI Langevin Equation thermostat."// &
1944 : " Needs the exact harmonic integrator."// &
1945 : " May lead to unphysical motions if constraint e.g. FIXED_ATOMS, is applied."// &
1946 : " RESTART_HELIUM section has to be .FALSE. when restarting the PIGLET job.", &
1947 : citations=[Ceriotti2010], &
1948 : n_keywords=3, n_subsections=1, &
1949 2910 : repeats=.FALSE.)
1950 1455 : CALL create_rng_section(subsubsection)
1951 1455 : CALL section_add_subsection(subsection, subsubsection)
1952 1455 : CALL section_release(subsubsection)
1953 : CALL keyword_create(keyword, __LOCATION__, name="TAU", &
1954 : description="Time constant for centroid motion. "// &
1955 : "If zero or negative the centroid is not thermostated.", &
1956 : usage="TAU {real}", type_of_var=real_t, &
1957 1455 : unit_str="fs", n_var=1, default_r_val=1000.0_dp)
1958 1455 : CALL section_add_keyword(subsection, keyword)
1959 1455 : CALL keyword_release(keyword)
1960 : CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", &
1961 : description="Scaling of friction to mode coupling", &
1962 : usage="LAMBDA {real}", type_of_var=real_t, &
1963 1455 : n_var=1, default_r_val=0.5_dp)
1964 1455 : CALL section_add_keyword(subsection, keyword)
1965 1455 : CALL keyword_release(keyword)
1966 : CALL keyword_create(keyword, __LOCATION__, name="THERMOSTAT_ENERGY", &
1967 : description="Thermostat energy for conserved quantity. "// &
1968 : "Only useful in restart files.", &
1969 : usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
1970 1455 : n_var=1, default_r_val=0.0_dp)
1971 1455 : CALL section_add_keyword(subsection, keyword)
1972 1455 : CALL keyword_release(keyword)
1973 1455 : CALL section_add_subsection(section, subsection)
1974 1455 : CALL section_release(subsection)
1975 :
1976 : CALL section_create(subsection, __LOCATION__, name="PIGLET", &
1977 : description="Controls the PI Generalized Langevin Equation thermostat."// &
1978 : " Needs the exact harmonic integrator", &
1979 : citations=[Ceriotti2012], &
1980 : n_keywords=4, n_subsections=2, &
1981 2910 : repeats=.FALSE.)
1982 1455 : CALL create_rng_section(subsubsection)
1983 1455 : CALL section_add_subsection(subsection, subsubsection)
1984 1455 : CALL section_release(subsubsection)
1985 : CALL section_create(subsubsection, __LOCATION__, name="EXTRA_DOF", &
1986 : description="Additional degrees of freedom to ensure Markovian Dynamics.", &
1987 1455 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1988 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1989 : description="Restart values for additional degrees of freedom" &
1990 : //" (only for restarts, do not set explicitly)", &
1991 : repeats=.FALSE., &
1992 1455 : type_of_var=real_t, n_var=-1)
1993 1455 : CALL section_add_keyword(subsubsection, keyword)
1994 1455 : CALL keyword_release(keyword)
1995 1455 : CALL section_add_subsection(subsection, subsubsection)
1996 1455 : CALL section_release(subsubsection)
1997 : CALL keyword_create(keyword, __LOCATION__, name="NEXTRA_DOF", &
1998 : description="Number of extra degrees of freedom to ensure markovian dynamics", &
1999 1455 : repeats=.FALSE., default_i_val=8)
2000 1455 : CALL section_add_keyword(subsection, keyword)
2001 1455 : CALL keyword_release(keyword)
2002 : CALL keyword_create(keyword, __LOCATION__, name="MATRICES_FILE_NAME", &
2003 : description="Filename containig the raw matrices from "// &
2004 : "<https://gle4md.org/index.html?page=matrix>.", &
2005 1455 : repeats=.FALSE., default_lc_val="PIGLET.MAT")
2006 1455 : CALL section_add_keyword(subsection, keyword)
2007 1455 : CALL keyword_release(keyword)
2008 : CALL keyword_create(keyword, __LOCATION__, name="SMATRIX_INIT", &
2009 : description="Select algorithm to initialize piglet S-matrices", &
2010 : usage="SMATRIX_INIT (CHOLESKY|DIAGONAL)", &
2011 : default_i_val=matrix_init_cholesky, &
2012 : enum_c_vals=s2a("CHOLESKY", "DIAGONAL"), &
2013 1455 : enum_i_vals=[matrix_init_cholesky, matrix_init_diagonal])
2014 1455 : CALL section_add_keyword(subsection, keyword)
2015 1455 : CALL keyword_release(keyword)
2016 : CALL keyword_create(keyword, __LOCATION__, name="THERMOSTAT_ENERGY", &
2017 : description="Thermostat energy for conserved quantity. "// &
2018 : "Only useful in restart files.", &
2019 : usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
2020 1455 : n_var=1, default_r_val=0.0_dp)
2021 1455 : CALL section_add_keyword(subsection, keyword)
2022 1455 : CALL keyword_release(keyword)
2023 1455 : CALL section_add_subsection(section, subsection)
2024 1455 : CALL section_release(subsection)
2025 :
2026 : CALL section_create(subsection, __LOCATION__, name="QTB", &
2027 : description="Controls the QTB-PILE thermostat."// &
2028 : " Needs the exact harmonic integrator", &
2029 : citations=[Brieuc2016], &
2030 : n_keywords=7, n_subsections=1, &
2031 2910 : repeats=.FALSE.)
2032 1455 : CALL create_rng_section(subsubsection)
2033 1455 : CALL section_add_subsection(subsection, subsubsection)
2034 1455 : CALL section_release(subsubsection)
2035 : CALL keyword_create(keyword, __LOCATION__, name="TAU", &
2036 : description="Time constant for centroid motion. ", &
2037 : usage="TAU {real}", type_of_var=real_t, &
2038 1455 : unit_str="fs", n_var=1, default_r_val=1000.0_dp)
2039 1455 : CALL section_add_keyword(subsection, keyword)
2040 1455 : CALL keyword_release(keyword)
2041 : CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", &
2042 : description="Scaling of friction to ring polymer NM freq.", &
2043 : usage="LAMBDA {real}", type_of_var=real_t, &
2044 1455 : n_var=1, default_r_val=0.5_dp)
2045 1455 : CALL section_add_keyword(subsection, keyword)
2046 1455 : CALL keyword_release(keyword)
2047 : CALL keyword_create(keyword, __LOCATION__, name="FP", &
2048 : description="Defines which version to use "// &
2049 : "0: f_P^(0), 1: f_P^(1)", &
2050 : usage="FP {integer}", type_of_var=integer_t, &
2051 1455 : n_var=1, default_i_val=1)
2052 1455 : CALL section_add_keyword(subsection, keyword)
2053 1455 : CALL keyword_release(keyword)
2054 : CALL keyword_create(keyword, __LOCATION__, name="TAUCUT", &
2055 : description="Inverse of cutoff freq. for the centroid mode", &
2056 : usage="TAUCUT {real}", type_of_var=real_t, &
2057 1455 : unit_str="fs", n_var=1, default_r_val=0.5_dp)
2058 1455 : CALL section_add_keyword(subsection, keyword)
2059 1455 : CALL keyword_release(keyword)
2060 : CALL keyword_create(keyword, __LOCATION__, name="LAMBCUT", &
2061 : description="Scaling of cutoff freq. to ring polymer NM freq.", &
2062 : usage="LAMBCUT {real}", type_of_var=real_t, &
2063 1455 : n_var=1, default_r_val=2.0_dp)
2064 1455 : CALL section_add_keyword(subsection, keyword)
2065 1455 : CALL keyword_release(keyword)
2066 : CALL keyword_create(keyword, __LOCATION__, name="NF", &
2067 : description="Number of points used for the convolution product.", &
2068 : usage="NF {integer}", type_of_var=integer_t, &
2069 1455 : n_var=1, default_i_val=128)
2070 1455 : CALL section_add_keyword(subsection, keyword)
2071 1455 : CALL keyword_release(keyword)
2072 : CALL keyword_create(keyword, __LOCATION__, name="THERMOSTAT_ENERGY", &
2073 : description="Thermostat energy for conserved quantity. "// &
2074 : "Only useful in restart files.", &
2075 : usage="THERMOSTAT_ENERGY {real}", type_of_var=real_t, &
2076 1455 : n_var=1, default_r_val=0.0_dp)
2077 1455 : CALL section_add_keyword(subsection, keyword)
2078 1455 : CALL keyword_release(keyword)
2079 1455 : CALL section_add_subsection(section, subsection)
2080 1455 : CALL section_release(subsection)
2081 :
2082 : CALL section_create(subsection, __LOCATION__, name="INIT", &
2083 : description="Controls the initialization if the beads are not present", &
2084 1455 : repeats=.FALSE.)
2085 :
2086 : CALL keyword_create(keyword, __LOCATION__, name="LEVY_POS_SAMPLE", &
2087 : description="Sample bead positions assuming free particle "// &
2088 : "behavior (performs a Levy random walk of length P around "// &
2089 : "the classical position of each atom at the physical "// &
2090 : "temperature defined in PINT%TEMP)", &
2091 : repeats=.FALSE., default_l_val=.FALSE., &
2092 1455 : lone_keyword_l_val=.TRUE.)
2093 1455 : CALL section_add_keyword(subsection, keyword)
2094 1455 : CALL keyword_release(keyword)
2095 : CALL keyword_create(keyword, __LOCATION__, name="LEVY_CORRELATED", &
2096 : description="Use the same Levy path for all atoms, though "// &
2097 : "with mass-dependent variances (might help at very low T)", &
2098 : repeats=.FALSE., default_l_val=.FALSE., &
2099 1455 : lone_keyword_l_val=.TRUE.)
2100 1455 : CALL section_add_keyword(subsection, keyword)
2101 1455 : CALL keyword_release(keyword)
2102 : CALL keyword_create(keyword, __LOCATION__, name="LEVY_TEMP_FACTOR", &
2103 : description="Multiplicative correction factor for the "// &
2104 : "temperature at which the Levy walk is performed "// &
2105 : "(correction is due to the interactions that modify "// &
2106 : "the spread of a free particle)", &
2107 1455 : repeats=.FALSE., default_r_val=1.0_dp)
2108 1455 : CALL section_add_keyword(subsection, keyword)
2109 1455 : CALL keyword_release(keyword)
2110 : CALL keyword_create(keyword, __LOCATION__, name="LEVY_SEED", &
2111 : description="Initial seed for the (pseudo)random number "// &
2112 : "generator that controls Levy walk for bead positions.", &
2113 : usage="LEVY_SEED <INTEGER>", default_i_val=1234, &
2114 1455 : repeats=.FALSE.)
2115 1455 : CALL section_add_keyword(subsection, keyword)
2116 1455 : CALL keyword_release(keyword)
2117 : CALL keyword_create(keyword, __LOCATION__, name="THERMOSTAT_SEED", &
2118 : description="Initial seed for the (pseudo)random number "// &
2119 : "generator that controls the PILE and PIGLET thermostats.", &
2120 : usage="THERMOSTAT_SEED <INTEGER>", default_i_val=12345, &
2121 1455 : repeats=.FALSE.)
2122 1455 : CALL section_add_keyword(subsection, keyword)
2123 1455 : CALL keyword_release(keyword)
2124 : CALL keyword_create(keyword, __LOCATION__, name="RANDOMIZE_POS", &
2125 : description="add gaussian noise to the positions of the beads", &
2126 1455 : repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2127 1455 : CALL section_add_keyword(subsection, keyword)
2128 1455 : CALL keyword_release(keyword)
2129 :
2130 : CALL keyword_create(keyword, __LOCATION__, name="CENTROID_SPEED", &
2131 : description="adds random velocity component to the centroid modes "// &
2132 : "(useful to correct for the averaging out of the speed of various beads)", &
2133 1455 : repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2134 1455 : CALL section_add_keyword(subsection, keyword)
2135 1455 : CALL keyword_release(keyword)
2136 :
2137 : CALL keyword_create(keyword, __LOCATION__, name="VELOCITY_QUENCH", &
2138 : description="set the initial velocities to zero", &
2139 1455 : repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2140 1455 : CALL section_add_keyword(subsection, keyword)
2141 1455 : CALL keyword_release(keyword)
2142 : CALL keyword_create(keyword, __LOCATION__, name="VELOCITY_SCALE", &
2143 : description="scale initial velocities to the temperature given in MOTION%PINT%TEMP", &
2144 1455 : repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2145 1455 : CALL section_add_keyword(subsection, keyword)
2146 1455 : CALL keyword_release(keyword)
2147 :
2148 1455 : CALL section_add_subsection(section, subsection)
2149 1455 : CALL section_release(subsection)
2150 :
2151 1455 : CALL create_helium_section(subsection)
2152 1455 : CALL section_add_subsection(section, subsection)
2153 1455 : CALL section_release(subsection)
2154 :
2155 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
2156 : description="Controls the path integral-specific output", &
2157 1455 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
2158 :
2159 1455 : NULLIFY (print_key)
2160 :
2161 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY", &
2162 : description="Controls the output of the path integral energies", &
2163 1455 : print_level=low_print_level, common_iter_levels=1)
2164 1455 : CALL section_add_subsection(subsection, print_key)
2165 1455 : CALL section_release(print_key)
2166 :
2167 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ACTION", &
2168 : description="Controls the output of the path integral action", &
2169 1455 : print_level=medium_print_level, common_iter_levels=1)
2170 1455 : CALL section_add_subsection(subsection, print_key)
2171 1455 : CALL section_release(print_key)
2172 :
2173 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CENTROID_POS", &
2174 : description="Controls the output of the centroid's position", &
2175 : unit_str="angstrom", &
2176 1455 : print_level=low_print_level, common_iter_levels=1)
2177 : CALL add_format_keyword(keyword, print_key, pos=.TRUE., &
2178 1455 : description="Output file format for the positions of centroid")
2179 1455 : CALL section_add_subsection(subsection, print_key)
2180 1455 : CALL section_release(print_key)
2181 :
2182 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CENTROID_VEL", &
2183 : description="Controls the output of the centroid's velocity", &
2184 : unit_str="bohr*au_t^-1", &
2185 1455 : print_level=low_print_level, common_iter_levels=1)
2186 : CALL add_format_keyword(keyword, print_key, pos=.FALSE., &
2187 1455 : description="Output file format for the velocity of centroid")
2188 1455 : CALL section_add_subsection(subsection, print_key)
2189 1455 : CALL section_release(print_key)
2190 :
2191 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CENTROID_GYR", &
2192 : description="Controls the output of the centroid's radii of gyration", &
2193 : unit_str="angstrom", &
2194 1455 : print_level=low_print_level, common_iter_levels=1)
2195 1455 : CALL section_add_subsection(subsection, print_key)
2196 1455 : CALL section_release(print_key)
2197 :
2198 : CALL cp_print_key_section_create(print_key, __LOCATION__, "COM", &
2199 : description="Controls the output of the center of mass", &
2200 1455 : print_level=high_print_level, common_iter_levels=1)
2201 1455 : CALL section_add_subsection(subsection, print_key)
2202 1455 : CALL section_release(print_key)
2203 :
2204 : CALL keyword_create(keyword, __LOCATION__, name="IMAGINARY_TIME_STRIDE", &
2205 : description="Prints only every nth bead trajectory", &
2206 1455 : repeats=.FALSE., default_i_val=1)
2207 1455 : CALL section_add_keyword(subsection, keyword)
2208 1455 : CALL keyword_release(keyword)
2209 :
2210 1455 : CALL section_add_subsection(section, subsection)
2211 1455 : CALL section_release(subsection)
2212 :
2213 1455 : END SUBROUTINE create_pint_section
2214 :
2215 : ! ***************************************************************************
2216 : !> \brief Create the input section for superfluid helium solvent.
2217 : !> \author Lukasz Walewski
2218 : ! ***************************************************************************
2219 : ! **************************************************************************************************
2220 : !> \brief ...
2221 : !> \param section ...
2222 : ! **************************************************************************************************
2223 1455 : SUBROUTINE create_helium_section(section)
2224 : TYPE(section_type), POINTER :: section
2225 :
2226 : TYPE(keyword_type), POINTER :: keyword
2227 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection
2228 :
2229 1455 : CPASSERT(.NOT. ASSOCIATED(section))
2230 :
2231 : CALL section_create(section, __LOCATION__, name="HELIUM", &
2232 : description="The section that controls optional helium solvent"// &
2233 : " environment (highly experimental, not for general use yet)", &
2234 1455 : n_keywords=31, n_subsections=11, repeats=.FALSE.)
2235 :
2236 1455 : NULLIFY (keyword)
2237 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2238 : description="Whether or not to actually use this section", &
2239 1455 : usage="silent", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2240 1455 : CALL section_add_keyword(section, keyword)
2241 1455 : CALL keyword_release(keyword)
2242 :
2243 : CALL keyword_create(keyword, __LOCATION__, name="HELIUM_ONLY", &
2244 : description="Simulate helium solvent only, "// &
2245 : "disregard solute entirely", &
2246 : repeats=.FALSE., default_l_val=.FALSE., &
2247 1455 : lone_keyword_l_val=.TRUE.)
2248 1455 : CALL section_add_keyword(section, keyword)
2249 1455 : CALL keyword_release(keyword)
2250 :
2251 : CALL keyword_create(keyword, __LOCATION__, name="INTERACTION_POT_SCAN", &
2252 : description="Scan solute-helium interaction potential, "// &
2253 : "cubefile parameters set in subsection RHO", &
2254 : repeats=.FALSE., default_l_val=.FALSE., &
2255 1455 : lone_keyword_l_val=.TRUE.)
2256 1455 : CALL section_add_keyword(section, keyword)
2257 1455 : CALL keyword_release(keyword)
2258 :
2259 : CALL keyword_create(keyword, __LOCATION__, name="NUM_ENV", &
2260 : description="Number of independent helium environments", &
2261 1455 : repeats=.FALSE., default_i_val=1)
2262 1455 : CALL section_add_keyword(section, keyword)
2263 1455 : CALL keyword_release(keyword)
2264 :
2265 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", &
2266 : description="Name of the Helium interaction potential file", &
2267 1455 : repeats=.FALSE., default_lc_val="HELIUM.POT")
2268 1455 : CALL section_add_keyword(section, keyword)
2269 1455 : CALL keyword_release(keyword)
2270 :
2271 : CALL keyword_create(keyword, __LOCATION__, name="GET_FORCES", &
2272 : description="Get average MC forces or last MC forces to propagate MD", &
2273 : usage="GET_FORCES (AVERAGE|LAST)", &
2274 : default_i_val=helium_forces_average, &
2275 : enum_c_vals=s2a("AVERAGE", "LAST"), &
2276 1455 : enum_i_vals=[helium_forces_average, helium_forces_last])
2277 1455 : CALL section_add_keyword(section, keyword)
2278 1455 : CALL keyword_release(keyword)
2279 :
2280 : CALL keyword_create(keyword, __LOCATION__, name="SOLUTE_INTERACTION", &
2281 : description="Interaction potential between helium and the solute", &
2282 : usage="SOLUTE_INTERACTION (NONE | MWATER | NNP)", &
2283 : default_i_val=helium_solute_intpot_none, &
2284 : enum_c_vals=s2a("NONE", "MWATER", "NNP"), &
2285 : enum_i_vals=[ &
2286 : helium_solute_intpot_none, &
2287 : helium_solute_intpot_mwater, &
2288 : helium_solute_intpot_nnp], &
2289 : enum_desc=s2a( &
2290 : "No interaction with solute", &
2291 : "Test interaction with wrong Water", &
2292 1455 : "Interaction with NNP"))
2293 1455 : CALL section_add_keyword(section, keyword)
2294 1455 : CALL keyword_release(keyword)
2295 :
2296 : CALL keyword_create(keyword, __LOCATION__, name="NATOMS", &
2297 : description="Number of helium atoms", &
2298 1455 : repeats=.FALSE., default_i_val=64)
2299 1455 : CALL section_add_keyword(section, keyword)
2300 1455 : CALL keyword_release(keyword)
2301 :
2302 : CALL keyword_create(keyword, __LOCATION__, name="NBEADS", &
2303 : description="Number of helium path integral beads", &
2304 1455 : repeats=.FALSE., default_i_val=25)
2305 1455 : CALL section_add_keyword(section, keyword)
2306 1455 : CALL keyword_release(keyword)
2307 :
2308 : CALL keyword_create(keyword, __LOCATION__, name="RNG_SEED", &
2309 : description="Initial seed for the (pseudo)random number "// &
2310 : "generator that controls helium coordinate generation and propagation.", &
2311 : usage="RNG_SEED <INTEGER>", default_i_val=12345, &
2312 1455 : repeats=.FALSE.)
2313 1455 : CALL section_add_keyword(section, keyword)
2314 1455 : CALL keyword_release(keyword)
2315 :
2316 : CALL keyword_create(keyword, __LOCATION__, name="N_INNER", &
2317 : variants=s2a("INOROT"), &
2318 : description="Number of MC iterations at the same time slice(s) "// &
2319 : "(number of inner MC loop iterations)", &
2320 1455 : repeats=.FALSE., default_i_val=6600)
2321 1455 : CALL section_add_keyword(section, keyword)
2322 1455 : CALL keyword_release(keyword)
2323 :
2324 : CALL keyword_create(keyword, __LOCATION__, name="N_OUTER", &
2325 : variants=s2a("IROT"), &
2326 : description="how often to reselect the time slice(s) to work on "// &
2327 : "(number of outer MC loop iterations)", &
2328 1455 : repeats=.FALSE., default_i_val=300)
2329 1455 : CALL section_add_keyword(section, keyword)
2330 1455 : CALL keyword_release(keyword)
2331 :
2332 : CALL keyword_create(keyword, __LOCATION__, name="SAMPLING_METHOD", &
2333 : description="Choose between Ceperley or the worm algorithm", &
2334 : usage="SAMPLING_METHOD (CEPERLEY|WORM)", &
2335 : default_i_val=helium_sampling_ceperley, &
2336 : enum_c_vals=s2a("CEPERLEY", "WORM"), &
2337 1455 : enum_i_vals=[helium_sampling_ceperley, helium_sampling_worm])
2338 1455 : CALL section_add_keyword(section, keyword)
2339 1455 : CALL keyword_release(keyword)
2340 :
2341 : CALL keyword_create(keyword, __LOCATION__, name="COORD_INIT_TEMP", &
2342 : description="Temperature for thermal gaussian initialization of the helium."// &
2343 : " Negative values correspond to a hot start.", &
2344 : default_r_val=cp_unit_to_cp2k(300._dp, "K"), &
2345 1455 : unit_str="K")
2346 1455 : CALL section_add_keyword(section, keyword)
2347 1455 : CALL keyword_release(keyword)
2348 :
2349 : CALL keyword_create(keyword, __LOCATION__, name="SOLUTE_RADIUS", &
2350 : description="Radius of the solute molecule for prevention of"// &
2351 : " coordinate collision during initialization", &
2352 : default_r_val=cp_unit_to_cp2k(0.0_dp, "angstrom"), &
2353 1455 : repeats=.FALSE., type_of_var=real_t, unit_str="angstrom")
2354 1455 : CALL section_add_keyword(section, keyword)
2355 1455 : CALL keyword_release(keyword)
2356 :
2357 : ! Helium-solute interaction NNP
2358 1455 : NULLIFY (subsection)
2359 : CALL section_create(subsection, __LOCATION__, name="NNP", &
2360 : description="This section contains all information to run an helium-solute "// &
2361 : "interaction Neural Network Potential (NNP) calculation.", &
2362 1455 : n_keywords=4, n_subsections=3, repeats=.FALSE.)
2363 :
2364 : CALL keyword_create(keyword, __LOCATION__, name="NNP_INPUT_FILE_NAME", &
2365 : description="File containing the input information for the setup "// &
2366 : "of the NNP (n2p2/RuNNer format). ", &
2367 1455 : repeats=.FALSE., default_lc_val="input.nn")
2368 1455 : CALL section_add_keyword(subsection, keyword)
2369 1455 : CALL keyword_release(keyword)
2370 :
2371 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_FILE_NAME", &
2372 : description="File containing the scaling information for the symmetry "// &
2373 : "functions of the NNP. ", &
2374 1455 : repeats=.FALSE., default_lc_val="scaling.data")
2375 1455 : CALL section_add_keyword(subsection, keyword)
2376 1455 : CALL keyword_release(keyword)
2377 :
2378 : CALL keyword_create(keyword, __LOCATION__, name="RAD_SPLINE_N", &
2379 : description="Number of knots per radial group in the cubic-Hermite "// &
2380 : "spline tables that tabulate the radial symmetry-function product "// &
2381 : "y(r) = exp(-eta*(r-rs)^2) * fcut(r). Cubic-Hermite per-evaluation "// &
2382 : "error scales as O(1/n^4); the default keeps the spline residual "// &
2383 : "inside the NNP regression tolerance for a radial cutoff of "// &
2384 : "~12 bohr. Models with larger cutoffs or stricter tolerances may "// &
2385 : "need a larger n. Memory cost scales linearly in n per radial group.", &
2386 : repeats=.FALSE., &
2387 : n_var=1, &
2388 : type_of_var=integer_t, &
2389 : default_i_val=8192, &
2390 1455 : usage="RAD_SPLINE_N 8192")
2391 1455 : CALL section_add_keyword(subsection, keyword)
2392 1455 : CALL keyword_release(keyword)
2393 :
2394 : CALL keyword_create(keyword, __LOCATION__, name="VERLET_SKIN", &
2395 : description="Verlet skin distance for the NNP descriptor neighbour "// &
2396 : "cell-list. The neighbour-list cutoff is (symmetry-function cutoff "// &
2397 : "+ skin); the cell-list chain is rebuilt only when an atom drifts "// &
2398 : "more than skin/2 from its rebuild-time position, analogous to the "// &
2399 : "LAMMPS 'neighbor <skin> bin' command. Larger skin reduces the "// &
2400 : "rebuild rate but enlarges the per-atom neighbour list. A negative "// &
2401 : "value (default) selects the automatic heuristic "// &
2402 : "MIN(0.5 bohr, 0.1*cutoff). Useful upper bound is half the smallest "// &
2403 : "perpendicular cell width.", &
2404 : repeats=.FALSE., &
2405 : n_var=1, &
2406 : type_of_var=real_t, &
2407 : default_r_val=-1.0_dp, &
2408 : unit_str="bohr", &
2409 1455 : usage="VERLET_SKIN [bohr] 0.5")
2410 1455 : CALL section_add_keyword(subsection, keyword)
2411 1455 : CALL keyword_release(keyword)
2412 :
2413 1455 : NULLIFY (subsubsection)
2414 : CALL section_create(subsubsection, __LOCATION__, name="SR_CUTOFF", &
2415 : description="Section for failsafe short range cutoffs for the NNPs, "// &
2416 : "if the distance between solvent and specified solute element becomes "// &
2417 : "smaller than the given cutoff, an artifical repulsive potential is "// &
2418 : "introduced. Note this is only meant to prevent such configurations, "// &
2419 : "not to physically sample them.", &
2420 1455 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
2421 :
2422 : CALL keyword_create(keyword, __LOCATION__, name="ELEMENT", &
2423 : description="Solute element for which the short range cutoff is in effect", &
2424 1455 : repeats=.FALSE., default_c_val="none")
2425 1455 : CALL section_add_keyword(subsubsection, keyword)
2426 1455 : CALL keyword_release(keyword)
2427 :
2428 : CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
2429 : description="Short range cutoff in Angstrom, below this cutoff, the energy "// &
2430 : "is replaced by a sizable positive value plus a 1/r**2 term to guide particles "// &
2431 : "away from each other.", &
2432 : default_r_val=cp_unit_to_cp2k(0.0_dp, "angstrom"), &
2433 1455 : repeats=.FALSE., type_of_var=real_t, unit_str="angstrom")
2434 1455 : CALL section_add_keyword(subsubsection, keyword)
2435 1455 : CALL keyword_release(keyword)
2436 1455 : CALL section_add_subsection(subsection, subsubsection)
2437 1455 : CALL section_release(subsubsection)
2438 :
2439 1455 : NULLIFY (subsubsection)
2440 : CALL section_create(subsubsection, __LOCATION__, name="MODEL", &
2441 : description="Section for a single NNP model. If this section is repeated, "// &
2442 : "a committee model (C-NNP)is used where the NNP members share the same "// &
2443 : "symmetry functions. ", &
2444 1455 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2445 :
2446 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHTS", &
2447 : description="File containing the weights for the artificial neural "// &
2448 : "networks of the NNP. The specified name is extended by .XXX.data ", &
2449 1455 : repeats=.FALSE., default_lc_val="weights")
2450 1455 : CALL section_add_keyword(subsubsection, keyword)
2451 1455 : CALL keyword_release(keyword)
2452 1455 : CALL section_add_subsection(subsection, subsubsection)
2453 1455 : CALL section_release(subsubsection)
2454 :
2455 : ! Create the PRINT subsection
2456 1455 : NULLIFY (subsubsection)
2457 : CALL section_create(subsubsection, __LOCATION__, name="PRINT", &
2458 : description="Section of possible print options in NNP code.", &
2459 1455 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
2460 1455 : NULLIFY (print_key, keyword)
2461 :
2462 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGIES", &
2463 : description="Controls the printing of the NNP energies.", &
2464 1455 : print_level=medium_print_level, common_iter_levels=1)
2465 1455 : CALL section_add_subsection(subsubsection, print_key)
2466 1455 : CALL section_release(print_key)
2467 :
2468 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FORCES_SIGMA", &
2469 : description="Controls the printing of the STD per atom of the NNP forces.", &
2470 1455 : print_level=medium_print_level, common_iter_levels=1)
2471 1455 : CALL section_add_subsection(subsubsection, print_key)
2472 1455 : CALL section_release(print_key)
2473 :
2474 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EXTRAPOLATION", &
2475 : description="If activated, output structures with extrapolation "// &
2476 : "warning in xyz-format", &
2477 1455 : print_level=medium_print_level, common_iter_levels=1)
2478 1455 : CALL section_add_subsection(subsubsection, print_key)
2479 1455 : CALL section_release(print_key)
2480 1455 : CALL section_add_subsection(subsection, subsubsection)
2481 1455 : CALL section_release(subsubsection)
2482 :
2483 1455 : CALL section_add_subsection(section, subsection)
2484 1455 : CALL section_release(subsection) ! release NNP subsection
2485 :
2486 : ! Ceperley's sampling algorithm
2487 1455 : NULLIFY (subsection)
2488 : CALL section_create(subsection, __LOCATION__, name="CEPERLEY", &
2489 : description="Enables sampling with Ceperley's algorithm", &
2490 1455 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
2491 :
2492 : CALL keyword_create(keyword, __LOCATION__, name="BISECTION", &
2493 : description="how many time slices to change at once (+1). "// &
2494 : "Must be a power of 2 currently", &
2495 1455 : repeats=.FALSE., default_i_val=8)
2496 1455 : CALL section_add_keyword(subsection, keyword)
2497 1455 : CALL keyword_release(keyword)
2498 :
2499 : CALL keyword_create(keyword, __LOCATION__, name="MAX_PERM_CYCLE", &
2500 : description="how large cyclic permutations to try", &
2501 1455 : repeats=.FALSE., default_i_val=6)
2502 1455 : CALL section_add_keyword(subsection, keyword)
2503 1455 : CALL keyword_release(keyword)
2504 :
2505 1455 : NULLIFY (subsubsection)
2506 : CALL section_create(subsubsection, __LOCATION__, name="M-SAMPLING", &
2507 : description="Permutation cycle length sampling settings", &
2508 1455 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
2509 : CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTION-TYPE", &
2510 : description="Distribution from which the cycle length m is sampled", &
2511 : usage="DISTRIBUTION-TYPE (SINGLEV|UNIFORM|LINEAR|QUADRATIC|EXPONENTIAL|GAUSSIAN)", &
2512 : default_i_val=helium_mdist_uniform, &
2513 : enum_c_vals=s2a( &
2514 : "SINGLEV", &
2515 : "UNIFORM", &
2516 : "LINEAR", &
2517 : "QUADRATIC", &
2518 : "EXPONENTIAL", &
2519 : "GAUSSIAN"), &
2520 : enum_i_vals=[ &
2521 : helium_mdist_singlev, &
2522 : helium_mdist_uniform, &
2523 : helium_mdist_linear, &
2524 : helium_mdist_quadratic, &
2525 : helium_mdist_exponential, &
2526 1455 : helium_mdist_gaussian])
2527 1455 : CALL section_add_keyword(subsubsection, keyword)
2528 1455 : CALL keyword_release(keyword)
2529 : CALL keyword_create(keyword, __LOCATION__, name="M-VALUE", &
2530 : description="Value of m treated in a special way "// &
2531 : "(specific behavior depends on the distribution type chosen)", &
2532 : repeats=.FALSE., &
2533 1455 : default_i_val=1)
2534 1455 : CALL section_add_keyword(subsubsection, keyword)
2535 1455 : CALL keyword_release(keyword)
2536 : CALL keyword_create(keyword, __LOCATION__, name="M-RATIO", &
2537 : description="Probability ratio betw M-VALUE and other cycle lengths", &
2538 : repeats=.FALSE., &
2539 1455 : default_r_val=1.0_dp)
2540 1455 : CALL section_add_keyword(subsubsection, keyword)
2541 1455 : CALL keyword_release(keyword)
2542 1455 : CALL section_add_subsection(subsection, subsubsection)
2543 1455 : CALL section_release(subsubsection)
2544 1455 : CALL section_add_subsection(section, subsection)
2545 1455 : CALL section_release(subsection) ! release CEPERLEY subsection
2546 :
2547 : ! worm algorithm parameters:
2548 1455 : NULLIFY (subsection)
2549 : CALL section_create(subsection, __LOCATION__, name="WORM", &
2550 : description="Enables sampling via the canonical worm algorithm adapted from Bonisegni", &
2551 1455 : n_keywords=12, n_subsections=0, repeats=.FALSE.)
2552 :
2553 : CALL keyword_create(keyword, __LOCATION__, name="CENTROID_DRMAX", &
2554 : description="Maximum displacement allowed for the centroid moves", &
2555 1455 : repeats=.FALSE., default_r_val=0.5_dp)
2556 1455 : CALL section_add_keyword(subsection, keyword)
2557 1455 : CALL keyword_release(keyword)
2558 :
2559 : CALL keyword_create(keyword, __LOCATION__, name="STAGING_L", &
2560 : description="From 2 up to max. L-1 beads will be moved", &
2561 1455 : repeats=.FALSE., default_i_val=5)
2562 1455 : CALL section_add_keyword(subsection, keyword)
2563 1455 : CALL keyword_release(keyword)
2564 :
2565 : CALL keyword_create(keyword, __LOCATION__, name="OPEN_CLOSE_SCALE", &
2566 : description="Open/Close acceptance adjustment parameter", &
2567 1455 : repeats=.FALSE., default_r_val=0.01_dp)
2568 1455 : CALL section_add_keyword(subsection, keyword)
2569 1455 : CALL keyword_release(keyword)
2570 :
2571 : CALL keyword_create(keyword, __LOCATION__, name="ALLOW_OPEN", &
2572 : description="Enable bosonic exchange sampling", &
2573 1455 : repeats=.FALSE., default_l_val=.TRUE.)
2574 1455 : CALL section_add_keyword(subsection, keyword)
2575 1455 : CALL keyword_release(keyword)
2576 :
2577 : CALL keyword_create(keyword, __LOCATION__, name="MAX_OPEN_CYCLES", &
2578 : description="If > 0 then reset positions and permutations to the previous closed &
2579 : & state if staying more than this amount of MC cycles in open state to avoid staying &
2580 : & trapped in open state for too long. Use with caution as it can potentially introduce &
2581 : & a bias in the sampling.", &
2582 1455 : repeats=.FALSE., default_i_val=0)
2583 1455 : CALL section_add_keyword(subsection, keyword)
2584 1455 : CALL keyword_release(keyword)
2585 :
2586 : CALL keyword_create(keyword, __LOCATION__, name="SHOW_STATISTICS", &
2587 : description="Show sampling statistics in output", &
2588 1455 : repeats=.FALSE., default_l_val=.TRUE.)
2589 1455 : CALL section_add_keyword(subsection, keyword)
2590 1455 : CALL keyword_release(keyword)
2591 :
2592 : CALL keyword_create(keyword, __LOCATION__, name="CENTROID_WEIGHT", &
2593 : description="Absolute weight of the centroid move", &
2594 1455 : repeats=.FALSE., default_i_val=10)
2595 1455 : CALL section_add_keyword(subsection, keyword)
2596 1455 : CALL keyword_release(keyword)
2597 :
2598 : CALL keyword_create(keyword, __LOCATION__, name="STAGING_WEIGHT", &
2599 : description="Absolute weight of the staging move", &
2600 1455 : repeats=.FALSE., default_i_val=30)
2601 1455 : CALL section_add_keyword(subsection, keyword)
2602 1455 : CALL keyword_release(keyword)
2603 :
2604 : CALL keyword_create(keyword, __LOCATION__, name="OPEN_CLOSE_WEIGHT", &
2605 : description="Absolute weight of the open/close move", &
2606 1455 : repeats=.FALSE., default_i_val=10)
2607 1455 : CALL section_add_keyword(subsection, keyword)
2608 1455 : CALL keyword_release(keyword)
2609 :
2610 : CALL keyword_create(keyword, __LOCATION__, name="HEAD_TAIL_WEIGHT", &
2611 : description="Absolute weight of the head/tail moves (both)", &
2612 1455 : repeats=.FALSE., default_i_val=10)
2613 1455 : CALL section_add_keyword(subsection, keyword)
2614 1455 : CALL keyword_release(keyword)
2615 :
2616 : CALL keyword_create(keyword, __LOCATION__, name="CRAWL_WEIGHT", &
2617 : description="Absolute weight of the crawl bwd/fwd moves (both)", &
2618 1455 : repeats=.FALSE., default_i_val=10)
2619 1455 : CALL section_add_keyword(subsection, keyword)
2620 1455 : CALL keyword_release(keyword)
2621 :
2622 : CALL keyword_create(keyword, __LOCATION__, name="CRAWL_REPETITION", &
2623 : description="Number of repeated crawl moves", &
2624 1455 : repeats=.FALSE., default_i_val=4)
2625 1455 : CALL section_add_keyword(subsection, keyword)
2626 1455 : CALL keyword_release(keyword)
2627 :
2628 : CALL keyword_create(keyword, __LOCATION__, name="SWAP_WEIGHT", &
2629 : description="Absolute weight of the crawl move", &
2630 1455 : repeats=.FALSE., default_i_val=10)
2631 1455 : CALL section_add_keyword(subsection, keyword)
2632 1455 : CALL keyword_release(keyword)
2633 :
2634 1455 : CALL section_add_subsection(section, subsection)
2635 1455 : CALL section_release(subsection) ! release WORM subsection
2636 :
2637 : ! end of worm parameters
2638 :
2639 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
2640 : description="Use periodic boundary conditions for helium", &
2641 1455 : repeats=.FALSE., default_l_val=.FALSE.)
2642 1455 : CALL section_add_keyword(section, keyword)
2643 1455 : CALL keyword_release(keyword)
2644 :
2645 : CALL keyword_create(keyword, __LOCATION__, name="CELL_SIZE", &
2646 : description="PBC unit cell size (NOTE 1: density, number of atoms"// &
2647 : " and volume are interdependent - give only two of them; "// &
2648 : "NOTE 2: for small cell sizes specify NATOMS instead)", &
2649 1455 : repeats=.FALSE., type_of_var=real_t, unit_str="angstrom")
2650 1455 : CALL section_add_keyword(section, keyword)
2651 1455 : CALL keyword_release(keyword)
2652 :
2653 : CALL keyword_create(keyword, __LOCATION__, name="CELL_SHAPE", &
2654 : description="PBC unit cell shape for helium", &
2655 : usage="CELL_SHAPE (CUBE|OCTAHEDRON)", &
2656 : default_i_val=helium_cell_shape_cube, &
2657 : enum_c_vals=s2a("CUBE", "OCTAHEDRON"), &
2658 1455 : enum_i_vals=[helium_cell_shape_cube, helium_cell_shape_octahedron])
2659 1455 : CALL section_add_keyword(section, keyword)
2660 1455 : CALL keyword_release(keyword)
2661 :
2662 : CALL keyword_create(keyword, __LOCATION__, name="DROPLET_RADIUS", &
2663 : description="Reject a move if any of the new positions does not lie within"// &
2664 : " this range from the center of gravity", &
2665 : repeats=.FALSE., type_of_var=real_t, default_r_val=HUGE(1.0_dp), &
2666 1455 : unit_str="angstrom")
2667 1455 : CALL section_add_keyword(section, keyword)
2668 1455 : CALL keyword_release(keyword)
2669 :
2670 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
2671 : description="trial density of helium for determining the helium "// &
2672 : "box size", &
2673 : repeats=.FALSE., &
2674 : default_r_val=cp_unit_to_cp2k(0.02186_dp, "angstrom^-3"), &
2675 1455 : unit_str="angstrom^-3")
2676 1455 : CALL section_add_keyword(section, keyword)
2677 1455 : CALL keyword_release(keyword)
2678 :
2679 : CALL keyword_create(keyword, __LOCATION__, name="PRESAMPLE", &
2680 : description="Presample He coordinates before first PIMD step", &
2681 1455 : repeats=.FALSE., default_l_val=.FALSE.)
2682 1455 : CALL section_add_keyword(section, keyword)
2683 1455 : CALL keyword_release(keyword)
2684 :
2685 : CALL section_create(subsection, __LOCATION__, name="RDF", &
2686 : description="Radial distribution settings", &
2687 1455 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
2688 :
2689 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2690 : description="Whether or not to actually calculate this property", &
2691 1455 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2692 1455 : CALL section_add_keyword(subsection, keyword)
2693 1455 : CALL keyword_release(keyword)
2694 :
2695 : CALL keyword_create(keyword, __LOCATION__, name="MAXR", &
2696 : description="Maximum RDF range, defaults to unit cell size", &
2697 : repeats=.FALSE., type_of_var=real_t, &
2698 1455 : unit_str="angstrom")
2699 1455 : CALL section_add_keyword(subsection, keyword)
2700 1455 : CALL keyword_release(keyword)
2701 :
2702 : CALL keyword_create(keyword, __LOCATION__, name="NBIN", &
2703 : description="Number of bins", &
2704 : repeats=.FALSE., &
2705 1455 : default_i_val=250)
2706 1455 : CALL section_add_keyword(subsection, keyword)
2707 1455 : CALL keyword_release(keyword)
2708 :
2709 : CALL keyword_create(keyword, __LOCATION__, name="SOLUTE_HE", &
2710 : description="Whether or not to calculate solute-He RDFs (if solute is present)", &
2711 1455 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2712 1455 : CALL section_add_keyword(subsection, keyword)
2713 1455 : CALL keyword_release(keyword)
2714 :
2715 : CALL keyword_create(keyword, __LOCATION__, name="HE_HE", &
2716 : description="Whether or not to calculate He-He RDFs", &
2717 1455 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2718 1455 : CALL section_add_keyword(subsection, keyword)
2719 1455 : CALL keyword_release(keyword)
2720 :
2721 1455 : CALL section_add_subsection(section, subsection)
2722 1455 : CALL section_release(subsection)
2723 :
2724 1455 : NULLIFY (subsection)
2725 : CALL section_create(subsection, __LOCATION__, name="RHO", &
2726 : description="Spatial distribution settings", &
2727 1455 : n_keywords=10, n_subsections=0, repeats=.FALSE.)
2728 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2729 : description="Whether or not to actually calculate densities "// &
2730 : "(requires significant amount of memory, depending on the value of NBIN)", &
2731 1455 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2732 1455 : CALL section_add_keyword(subsection, keyword)
2733 1455 : CALL keyword_release(keyword)
2734 : CALL keyword_create(keyword, __LOCATION__, name="NBIN", &
2735 : description="Number of grid points in each direction for density binning", &
2736 : repeats=.FALSE., &
2737 1455 : default_i_val=100)
2738 1455 : CALL section_add_keyword(subsection, keyword)
2739 1455 : CALL keyword_release(keyword)
2740 : !
2741 : CALL keyword_create(keyword, __LOCATION__, name="MIN_CYCLE_LENGTHS_WDG", &
2742 : description="Density of winding paths "// &
2743 : "not shorter than the given length", &
2744 : repeats=.FALSE., usage="MIN_CYCLE_LENGTHS_WDG <INT> <INT> .. <INT>", &
2745 1455 : type_of_var=integer_t, n_var=-1)
2746 1455 : CALL section_add_keyword(subsection, keyword)
2747 1455 : CALL keyword_release(keyword)
2748 : !
2749 : CALL keyword_create(keyword, __LOCATION__, name="MIN_CYCLE_LENGTHS_NON", &
2750 : description="Density of non-winding paths "// &
2751 : "not shorter than the given length", &
2752 : repeats=.FALSE., usage="MIN_CYCLE_LENGTHS_NON <INT> <INT> .. <INT>", &
2753 1455 : type_of_var=integer_t, n_var=-1)
2754 1455 : CALL section_add_keyword(subsection, keyword)
2755 1455 : CALL keyword_release(keyword)
2756 : !
2757 : CALL keyword_create(keyword, __LOCATION__, name="MIN_CYCLE_LENGTHS_ALL", &
2758 : description="Density of all paths "// &
2759 : "not shorter than the given length", &
2760 : repeats=.FALSE., usage="MIN_CYCLE_LENGTHS_ALL <INT> <INT> .. <INT>", &
2761 1455 : type_of_var=integer_t, n_var=-1)
2762 1455 : CALL section_add_keyword(subsection, keyword)
2763 1455 : CALL keyword_release(keyword)
2764 : !
2765 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_NUMBER", &
2766 : description="Atom number density", &
2767 : repeats=.FALSE., &
2768 : type_of_var=logical_t, &
2769 : default_l_val=.TRUE., &
2770 1455 : lone_keyword_l_val=.TRUE.)
2771 1455 : CALL section_add_keyword(subsection, keyword)
2772 1455 : CALL keyword_release(keyword)
2773 : !
2774 : CALL keyword_create(keyword, __LOCATION__, name="PROJECTED_AREA_2", &
2775 : description="Projected area squared density, A*A(r)", &
2776 : repeats=.FALSE., &
2777 : type_of_var=logical_t, &
2778 : default_l_val=.FALSE., &
2779 1455 : lone_keyword_l_val=.TRUE.)
2780 1455 : CALL section_add_keyword(subsection, keyword)
2781 1455 : CALL keyword_release(keyword)
2782 : !
2783 : CALL keyword_create(keyword, __LOCATION__, name="WINDING_NUMBER_2", &
2784 : description="Winding number squared density, W*W(r)", &
2785 : repeats=.FALSE., &
2786 : type_of_var=logical_t, &
2787 : default_l_val=.FALSE., &
2788 1455 : lone_keyword_l_val=.TRUE.)
2789 1455 : CALL section_add_keyword(subsection, keyword)
2790 1455 : CALL keyword_release(keyword)
2791 : !
2792 : CALL keyword_create(keyword, __LOCATION__, name="WINDING_CYCLE_2", &
2793 : description="Winding number squared density, W^2(r)", &
2794 : repeats=.FALSE., &
2795 : type_of_var=logical_t, &
2796 : default_l_val=.FALSE., &
2797 1455 : lone_keyword_l_val=.TRUE.)
2798 1455 : CALL section_add_keyword(subsection, keyword)
2799 1455 : CALL keyword_release(keyword)
2800 : !
2801 : CALL keyword_create(keyword, __LOCATION__, name="MOMENT_OF_INERTIA", &
2802 : description="Moment of inertia density", &
2803 : repeats=.FALSE., &
2804 : type_of_var=logical_t, &
2805 : default_l_val=.FALSE., &
2806 1455 : lone_keyword_l_val=.TRUE.)
2807 1455 : CALL section_add_keyword(subsection, keyword)
2808 1455 : CALL keyword_release(keyword)
2809 :
2810 1455 : CALL section_add_subsection(section, subsection)
2811 1455 : CALL section_release(subsection)
2812 : ! end of subsection RHO
2813 :
2814 1455 : CALL create_coord_section(subsection, "HELIUM")
2815 1455 : CALL section_add_subsection(section, subsection)
2816 1455 : CALL section_release(subsection)
2817 :
2818 : CALL section_create(subsection, __LOCATION__, name="PERM", &
2819 : description="Permutation state used for restart", &
2820 1455 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2821 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
2822 : description="Specify particle index permutation for every "// &
2823 : "helium atom", repeats=.TRUE., usage="<INT> <INT> .. <INT>", &
2824 1455 : type_of_var=integer_t, n_var=-1)
2825 1455 : CALL section_add_keyword(subsection, keyword)
2826 1455 : CALL keyword_release(keyword)
2827 1455 : CALL section_add_subsection(section, subsection)
2828 1455 : CALL section_release(subsection)
2829 :
2830 : CALL section_create(subsection, __LOCATION__, name="AVERAGES", &
2831 : description="Average properties (used for restarts)", &
2832 1455 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
2833 : CALL keyword_create(keyword, __LOCATION__, name="PROJECTED_AREA", &
2834 : description="Projected area vector for all environments", &
2835 : repeats=.TRUE., usage="PROJECTED_AREA <REAL> <REAL> .. <REAL>", &
2836 1455 : type_of_var=real_t, n_var=-1)
2837 1455 : CALL section_add_keyword(subsection, keyword)
2838 1455 : CALL keyword_release(keyword)
2839 : CALL keyword_create(keyword, __LOCATION__, name="PROJECTED_AREA_2", &
2840 : description="Projected area vector squared for all environments", &
2841 : repeats=.TRUE., usage="PROJECTED_AREA_2 <REAL> <REAL> .. <REAL>", &
2842 1455 : type_of_var=real_t, n_var=-1)
2843 1455 : CALL section_add_keyword(subsection, keyword)
2844 1455 : CALL keyword_release(keyword)
2845 : CALL keyword_create(keyword, __LOCATION__, name="WINDING_NUMBER_2", &
2846 : description="Winding number vector squared for all environments", &
2847 : repeats=.TRUE., usage="WINDING_NUMBER_2 <REAL> <REAL> .. <REAL>", &
2848 1455 : type_of_var=real_t, n_var=-1)
2849 1455 : CALL section_add_keyword(subsection, keyword)
2850 1455 : CALL keyword_release(keyword)
2851 : CALL keyword_create(keyword, __LOCATION__, name="MOMENT_OF_INERTIA", &
2852 : description="Moment of inertia vector for all environments", &
2853 : repeats=.TRUE., usage="MOMENT_OF_INERTIA <REAL> <REAL> .. <REAL>", &
2854 1455 : type_of_var=real_t, n_var=-1)
2855 1455 : CALL section_add_keyword(subsection, keyword)
2856 1455 : CALL keyword_release(keyword)
2857 : CALL keyword_create(keyword, __LOCATION__, name="RDF", &
2858 : description="Radial distributions averaged over all environments", &
2859 : repeats=.TRUE., usage="RDF <REAL> <REAL> .. <REAL>", &
2860 1455 : type_of_var=real_t, n_var=-1)
2861 1455 : CALL section_add_keyword(subsection, keyword)
2862 1455 : CALL keyword_release(keyword)
2863 : CALL keyword_create(keyword, __LOCATION__, name="RHO", &
2864 : description="Spatial distributions averaged over all environments", &
2865 : repeats=.TRUE., usage="RHO <REAL> <REAL> .. <REAL>", &
2866 1455 : type_of_var=real_t, n_var=-1)
2867 1455 : CALL section_add_keyword(subsection, keyword)
2868 1455 : CALL keyword_release(keyword)
2869 : CALL keyword_create(keyword, __LOCATION__, name="IWEIGHT", &
2870 : description="Weight for the restarted quantities "// &
2871 : "(number of MC steps used to calculate the accumulated averages)", &
2872 : repeats=.FALSE., &
2873 1455 : default_i_val=0)
2874 1455 : CALL section_add_keyword(subsection, keyword)
2875 1455 : CALL keyword_release(keyword)
2876 1455 : CALL section_add_subsection(section, subsection)
2877 1455 : CALL section_release(subsection)
2878 :
2879 : CALL section_create(subsection, __LOCATION__, name="FORCE", &
2880 : description="Forces exerted by the helium on the solute system"// &
2881 : " (used for restarts)", &
2882 1455 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2883 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
2884 : description="Number of real values should be 3 * "// &
2885 : "<num_solute_atoms> * <num_solute_beads>", repeats=.TRUE., &
2886 : usage="<REAL> <REAL> .. <REAL>", type_of_var=real_t, &
2887 1455 : n_var=-1)
2888 1455 : CALL section_add_keyword(subsection, keyword)
2889 1455 : CALL keyword_release(keyword)
2890 1455 : CALL section_add_subsection(section, subsection)
2891 1455 : CALL section_release(subsection)
2892 :
2893 : CALL section_create(subsection, __LOCATION__, name="RNG_STATE", &
2894 : description="Random number generator state for all processors", &
2895 1455 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2896 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
2897 : description="Three real arrays of DIMENSION(3,2) times two RNG "// &
2898 : "streams - 36 real values per processor", &
2899 : repeats=.TRUE., usage="automatically filled, do not edit by hand", &
2900 1455 : type_of_var=real_t, n_var=-1)
2901 1455 : CALL section_add_keyword(subsection, keyword)
2902 1455 : CALL keyword_release(keyword)
2903 1455 : CALL section_add_subsection(section, subsection)
2904 1455 : CALL section_release(subsection)
2905 :
2906 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
2907 : description="The section that controls the output of the helium code", &
2908 1455 : n_keywords=16, n_subsections=0, repeats=.FALSE.)
2909 :
2910 : ! *************************************************************************
2911 : !> Printkeys for properties output
2912 : ! *************************************************************************
2913 1455 : NULLIFY (print_key)
2914 :
2915 : ! Properties printed at SILENT print level
2916 : !
2917 :
2918 : ! Properties printed at LOW print level
2919 : !
2920 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY", &
2921 : description="Controls the output of helium energies"// &
2922 : " (averaged over MC step)", &
2923 1455 : print_level=low_print_level, common_iter_levels=1)
2924 1455 : CALL section_add_subsection(subsection, print_key)
2925 1455 : CALL section_release(print_key)
2926 : !
2927 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROJECTED_AREA_2_AVG", &
2928 : description="Controls the output of the average projected area squared vector", &
2929 1455 : print_level=low_print_level, common_iter_levels=1)
2930 1455 : CALL section_add_subsection(subsection, print_key)
2931 1455 : CALL section_release(print_key)
2932 : !
2933 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WINDING_NUMBER_2_AVG", &
2934 : description="Controls the output of the average winding number vector squared", &
2935 1455 : print_level=low_print_level, common_iter_levels=1)
2936 1455 : CALL section_add_subsection(subsection, print_key)
2937 1455 : CALL section_release(print_key)
2938 : !
2939 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENT_OF_INERTIA_AVG", &
2940 : description="Controls the output of the average moment of inertia vector", &
2941 1455 : print_level=low_print_level, common_iter_levels=1)
2942 1455 : CALL section_add_subsection(subsection, print_key)
2943 1455 : CALL section_release(print_key)
2944 :
2945 : ! Properties printed at MEDIUM print level
2946 : !
2947 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RDF", &
2948 : description="Controls the output of helium radial distribution functions", &
2949 1455 : print_level=medium_print_level, common_iter_levels=1)
2950 1455 : CALL section_add_subsection(subsection, print_key)
2951 1455 : CALL section_release(print_key)
2952 :
2953 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RHO", &
2954 : description="Controls the output of the helium density "// &
2955 : "(Gaussian cube file format)", &
2956 : each_iter_names=s2a("PINT"), each_iter_values=[100], &
2957 : print_level=medium_print_level, common_iter_levels=1, &
2958 1455 : add_last=add_last_numeric)
2959 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
2960 : description="Specifies the maximum number of backup copies.", &
2961 : usage="BACKUP_COPIES {int}", &
2962 1455 : default_i_val=1)
2963 1455 : CALL section_add_keyword(print_key, keyword)
2964 1455 : CALL keyword_release(keyword)
2965 1455 : CALL section_add_subsection(subsection, print_key)
2966 1455 : CALL section_release(print_key)
2967 : !
2968 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROJECTED_AREA", &
2969 : description="Controls the output of the projected area vector", &
2970 1455 : print_level=medium_print_level, common_iter_levels=1)
2971 1455 : CALL section_add_subsection(subsection, print_key)
2972 1455 : CALL section_release(print_key)
2973 : !
2974 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WINDING_NUMBER", &
2975 : description="Controls the output of the winding number vector", &
2976 1455 : print_level=medium_print_level, common_iter_levels=1)
2977 1455 : CALL section_add_subsection(subsection, print_key)
2978 1455 : CALL section_release(print_key)
2979 : !
2980 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENT_OF_INERTIA", &
2981 : description="Controls the output of the moment of inertia vector", &
2982 1455 : print_level=medium_print_level, common_iter_levels=1)
2983 1455 : CALL section_add_subsection(subsection, print_key)
2984 1455 : CALL section_release(print_key)
2985 : !
2986 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PLENGTH", &
2987 : description="Controls the output of the helium permutation length", &
2988 1455 : print_level=medium_print_level, common_iter_levels=1)
2989 1455 : CALL section_add_subsection(subsection, print_key)
2990 1455 : CALL section_release(print_key)
2991 :
2992 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ACTION", &
2993 : description="Controls the output of the total helium action", &
2994 1455 : print_level=medium_print_level, common_iter_levels=1)
2995 1455 : CALL section_add_subsection(subsection, print_key)
2996 1455 : CALL section_release(print_key)
2997 :
2998 : ! Properties printed at HIGH print level
2999 : !
3000 : CALL cp_print_key_section_create(print_key, __LOCATION__, "COORDINATES", &
3001 : description="Controls the output of helium coordinates", &
3002 1455 : print_level=high_print_level, common_iter_levels=1)
3003 : CALL keyword_create(keyword, __LOCATION__, name="FORMAT", &
3004 : description="Output file format for the coordinates", &
3005 : usage="FORMAT (PDB|XYZ)", &
3006 : default_i_val=fmt_id_pdb, &
3007 : enum_c_vals=s2a("PDB", "XYZ"), &
3008 : enum_i_vals=[fmt_id_pdb, fmt_id_xyz], &
3009 : enum_desc=s2a("Bead coordinates and connectivity is written in PDB format", &
3010 1455 : "Only bead coordinates are written in XYZ format"))
3011 1455 : CALL section_add_keyword(print_key, keyword)
3012 1455 : CALL keyword_release(keyword)
3013 1455 : CALL section_add_subsection(subsection, print_key)
3014 1455 : CALL section_release(print_key)
3015 : !
3016 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PERM", &
3017 : description="Controls the output of the helium permutation state", &
3018 1455 : print_level=high_print_level, common_iter_levels=1)
3019 : CALL keyword_create(keyword, __LOCATION__, name="FORMAT", &
3020 : description="Output format for the permutation", &
3021 : usage="FORMAT (CYCLE|PLAIN)", &
3022 : default_i_val=perm_cycle, &
3023 : enum_c_vals=s2a("CYCLE", "PLAIN"), &
3024 : enum_i_vals=[perm_cycle, perm_plain], &
3025 : enum_desc=s2a( &
3026 : "Cycle notation with winding cycles enclosed"// &
3027 : " in '[...]' and non-winding ones enclosed in '(...)'", &
3028 1455 : "Plain permutation output, i.e. P(1) ... P(N)"))
3029 1455 : CALL section_add_keyword(print_key, keyword)
3030 1455 : CALL keyword_release(keyword)
3031 1455 : CALL section_add_subsection(subsection, print_key)
3032 1455 : CALL section_release(print_key)
3033 :
3034 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FORCES", &
3035 : description="Controls the output of the helium forces on the solute", &
3036 1455 : print_level=high_print_level, common_iter_levels=1)
3037 1455 : CALL section_add_subsection(subsection, print_key)
3038 1455 : CALL section_release(print_key)
3039 :
3040 : ! Properties printed at DEBUG print level
3041 : !
3042 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ACCEPTS", &
3043 : description="Controls the output of the helium acceptance data", &
3044 1455 : print_level=debug_print_level, common_iter_levels=1)
3045 1455 : CALL section_add_subsection(subsection, print_key)
3046 1455 : CALL section_release(print_key)
3047 : !
3048 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FORCES_INST", &
3049 : description="Controls the output of the instantaneous helium forces on the solute", &
3050 1455 : print_level=debug_print_level, common_iter_levels=1)
3051 1455 : CALL section_add_subsection(subsection, print_key)
3052 1455 : CALL section_release(print_key)
3053 :
3054 1455 : CALL section_add_subsection(section, subsection)
3055 1455 : CALL section_release(subsection)
3056 :
3057 1455 : RETURN
3058 : END SUBROUTINE create_helium_section
3059 :
3060 : END MODULE input_cp2k_motion
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