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 : !> - taken out of input_cp2k_motion
11 : !> \author Ole Schuett
12 : ! **************************************************************************************************
13 :
14 : MODULE input_cp2k_neb
15 : USE bibliography, ONLY: Elber1987,&
16 : Jonsson1998,&
17 : Jonsson2000_1,&
18 : Jonsson2000_2,&
19 : Wales2004
20 : USE cp_output_handling, ONLY: add_last_numeric,&
21 : cp_print_key_section_create,&
22 : high_print_level,&
23 : low_print_level,&
24 : medium_print_level
25 : USE cp_units, ONLY: cp_unit_to_cp2k
26 : USE input_constants, ONLY: &
27 : band_diis_opt, band_md_opt, do_b_neb, do_ci_neb, do_d_neb, do_eb, do_it_neb, &
28 : do_rep_blocked, do_rep_interleaved, do_sm, pot_neb_fe, pot_neb_full, pot_neb_me
29 : USE input_cp2k_thermostats, ONLY: create_coord_section,&
30 : create_velocity_section
31 : USE input_keyword_types, ONLY: keyword_create,&
32 : keyword_release,&
33 : keyword_type
34 : USE input_section_types, ONLY: section_add_keyword,&
35 : section_add_subsection,&
36 : section_create,&
37 : section_release,&
38 : section_type
39 : USE input_val_types, ONLY: real_t
40 : USE kinds, ONLY: dp
41 : USE string_utilities, ONLY: s2a
42 : #include "./base/base_uses.f90"
43 :
44 : IMPLICIT NONE
45 : PRIVATE
46 :
47 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
48 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_neb'
49 :
50 : PUBLIC :: create_band_section
51 :
52 : CONTAINS
53 :
54 : ! **************************************************************************************************
55 : !> \brief creates the section for a BAND run
56 : !> \param section will contain the pint section
57 : !> \author Teodoro Laino 09.2006 [tlaino]
58 : ! **************************************************************************************************
59 10679 : SUBROUTINE create_band_section(section)
60 : TYPE(section_type), POINTER :: section
61 :
62 : TYPE(keyword_type), POINTER :: keyword
63 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection
64 :
65 10679 : CPASSERT(.NOT. ASSOCIATED(section))
66 : CALL section_create(section, __LOCATION__, name="band", &
67 : description="The section that controls a BAND run", &
68 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
69 64074 : citations=[Elber1987, Jonsson1998, Jonsson2000_1, Jonsson2000_2, Wales2004])
70 10679 : NULLIFY (keyword, print_key, subsection, subsubsection)
71 :
72 : CALL keyword_create(keyword, __LOCATION__, name="NPROC_REP", &
73 : description="Specify the number of processors to be used per replica "// &
74 : "environment (for parallel runs)", &
75 10679 : default_i_val=1)
76 10679 : CALL section_add_keyword(section, keyword)
77 10679 : CALL keyword_release(keyword)
78 :
79 : CALL keyword_create(keyword, __LOCATION__, name="PROC_DIST_TYPE", &
80 : description="Specify the topology of the mapping of processors into replicas.", &
81 : usage="PROC_DIST_TYPE (INTERLEAVED|BLOCKED)", &
82 : enum_c_vals=s2a("INTERLEAVED", &
83 : "BLOCKED"), &
84 : enum_desc=s2a("Interleaved distribution", &
85 : "Blocked distribution"), &
86 : enum_i_vals=[do_rep_interleaved, do_rep_blocked], &
87 10679 : default_i_val=do_rep_blocked)
88 10679 : CALL section_add_keyword(section, keyword)
89 10679 : CALL keyword_release(keyword)
90 :
91 : CALL keyword_create(keyword, __LOCATION__, name="BAND_TYPE", &
92 : description="Specifies the type of BAND calculation", &
93 : usage="BAND_TYPE (B-NEB|IT-NEB|CI-NEB|D-NEB|SM|EB)", &
94 : default_i_val=do_it_neb, &
95 : enum_c_vals=s2a("B-NEB", &
96 : "IT-NEB", &
97 : "CI-NEB", &
98 : "D-NEB", &
99 : "SM", &
100 : "EB"), &
101 : enum_desc=s2a("Bisection nudged elastic band", &
102 : "Improved tangent nudged elastic band", &
103 : "Climbing image nudged elastic band", &
104 : "Doubly nudged elastic band", &
105 : "String Method", &
106 : "Elastic band (Hamiltonian formulation)"), &
107 10679 : enum_i_vals=[do_b_neb, do_it_neb, do_ci_neb, do_d_neb, do_sm, do_eb])
108 10679 : CALL section_add_keyword(section, keyword)
109 10679 : CALL keyword_release(keyword)
110 :
111 : CALL keyword_create(keyword, __LOCATION__, name="NUMBER_OF_REPLICA", &
112 : description="Specify the number of Replica to use in the BAND. This may "// &
113 : "be equal to or larger than the number of defined &REPLICA sections. If "// &
114 : "larger, the rest of missing replica will automatically be interpolated "// &
115 : "in an iterative bisection procedure: on each step, the largest distance "// &
116 : "between adjacent replica is found and a new replica is inserted there by "// &
117 : "taking the average of adjacent replica; this is repeated until getting "// &
118 : "requested number of replica. Please note that the number of replica is "// &
119 : "always including both end points regardless of the setting of keyword "// &
120 : "OPTIMIZE_END_POINTS, which should be taken into account when adjusting "// &
121 : "the NPROC_REP value based on processors available on the machine.", &
122 10679 : default_i_val=10)
123 10679 : CALL section_add_keyword(section, keyword)
124 10679 : CALL keyword_release(keyword)
125 :
126 : CALL keyword_create(keyword, __LOCATION__, name="USE_COLVARS", &
127 : description="Uses a version of the band scheme projected in a subspace of colvars.", &
128 10679 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
129 10679 : CALL section_add_keyword(section, keyword)
130 10679 : CALL keyword_release(keyword)
131 :
132 : CALL keyword_create(keyword, __LOCATION__, name="POT_TYPE", &
133 : description="Specifies the type of potential used in the BAND calculation", &
134 : usage="POT_TYPE (FULL|FE|ME)", &
135 : default_i_val=pot_neb_full, &
136 : enum_c_vals=s2a("FULL", &
137 : "FE", &
138 : "ME"), &
139 : enum_desc=s2a("Full potential (no projections in a subspace of colvars)", &
140 : "Free energy (requires a projections in a subspace of colvars)", &
141 : "Minimum energy (requires a projections in a subspace of colvars)"), &
142 10679 : enum_i_vals=[pot_neb_full, pot_neb_fe, pot_neb_me])
143 10679 : CALL section_add_keyword(section, keyword)
144 10679 : CALL keyword_release(keyword)
145 :
146 : CALL keyword_create(keyword, __LOCATION__, name="ROTATE_FRAMES", &
147 : description="Compute at each BAND step the RMSD and rotate the frames in order"// &
148 : " to minimize it.", &
149 10679 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
150 10679 : CALL section_add_keyword(section, keyword)
151 10679 : CALL keyword_release(keyword)
152 :
153 : CALL keyword_create(keyword, __LOCATION__, name="ALIGN_FRAMES", &
154 : description="Enables the alignment of the frames at the beginning of a BAND calculation. "// &
155 : "This keyword does not affect the rotation of the replicas during a BAND calculation.", &
156 10679 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
157 10679 : CALL section_add_keyword(section, keyword)
158 10679 : CALL keyword_release(keyword)
159 :
160 : CALL keyword_create(keyword, __LOCATION__, name="K_SPRING", &
161 : variants=["K"], &
162 : description="Specify the value of the spring constant", &
163 21358 : default_r_val=0.02_dp)
164 10679 : CALL section_add_keyword(section, keyword)
165 10679 : CALL keyword_release(keyword)
166 :
167 : ! Convergence_control
168 : CALL section_create(subsection, __LOCATION__, name="CONVERGENCE_CONTROL", &
169 : description="Setup parameters to control the convergence criteria for BAND", &
170 10679 : repeats=.FALSE.)
171 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DR", &
172 : description="Tolerance on the maximum value of the displacement on the BAND.", &
173 : usage="MAX_DR {real}", &
174 10679 : default_r_val=0.0002_dp)
175 10679 : CALL section_add_keyword(subsection, keyword)
176 10679 : CALL keyword_release(keyword)
177 :
178 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FORCE", &
179 : description="Tolerance on the maximum value of Forces on the BAND.", &
180 : usage="MAX_FORCE {real}", &
181 10679 : default_r_val=0.00045_dp)
182 10679 : CALL section_add_keyword(subsection, keyword)
183 10679 : CALL keyword_release(keyword)
184 :
185 : CALL keyword_create(keyword, __LOCATION__, name="RMS_DR", &
186 : description="Tolerance on RMS displacements on the BAND.", &
187 : usage="RMS_DR {real}", &
188 10679 : default_r_val=0.0001_dp)
189 10679 : CALL section_add_keyword(subsection, keyword)
190 10679 : CALL keyword_release(keyword)
191 :
192 : CALL keyword_create(keyword, __LOCATION__, name="RMS_FORCE", &
193 : description="Tolerance on RMS Forces on the BAND.", &
194 : usage="RMS_FORCE {real}", &
195 10679 : default_r_val=0.00030_dp)
196 10679 : CALL section_add_keyword(subsection, keyword)
197 10679 : CALL keyword_release(keyword)
198 10679 : CALL section_add_subsection(section, subsection)
199 10679 : CALL section_release(subsection)
200 :
201 10679 : NULLIFY (subsection, subsubsection)
202 : ! CI-NEB section
203 : CALL section_create(subsection, __LOCATION__, name="CI_NEB", &
204 : description="Controls parameters for CI-NEB type calculation only.", &
205 10679 : repeats=.FALSE.)
206 : CALL keyword_create(keyword, __LOCATION__, name="NSTEPS_IT", &
207 : description="Specify the number of steps of IT-NEB to perform before "// &
208 : "switching on the CI algorithm", &
209 10679 : default_i_val=5)
210 10679 : CALL section_add_keyword(subsection, keyword)
211 10679 : CALL keyword_release(keyword)
212 10679 : CALL section_add_subsection(section, subsection)
213 10679 : CALL section_release(subsection)
214 :
215 : ! String Method section
216 : CALL section_create(subsection, __LOCATION__, name="STRING_METHOD", &
217 : description="Controls parameters for String Method type calculation only.", &
218 10679 : repeats=.FALSE.)
219 :
220 : CALL keyword_create(keyword, __LOCATION__, name="SPLINE_ORDER", &
221 : description="Specify the oder of the spline used in the String Method.", &
222 10679 : default_i_val=1)
223 10679 : CALL section_add_keyword(subsection, keyword)
224 10679 : CALL keyword_release(keyword)
225 : CALL keyword_create(keyword, __LOCATION__, name="SMOOTHING", &
226 : description="Smoothing parameter for the reparametrization of the frames.", &
227 10679 : default_r_val=0.2_dp)
228 10679 : CALL section_add_keyword(subsection, keyword)
229 10679 : CALL keyword_release(keyword)
230 :
231 10679 : CALL section_add_subsection(section, subsection)
232 10679 : CALL section_release(subsection)
233 :
234 : ! Optimization section
235 : CALL section_create(subsection, __LOCATION__, name="optimize_band", &
236 : description="Specify the optimization method for the band", &
237 10679 : repeats=.TRUE.)
238 10679 : CALL create_opt_band_section(subsection)
239 10679 : CALL section_add_subsection(section, subsection)
240 10679 : CALL section_release(subsection)
241 :
242 : ! replica section: to specify coordinates and velocities (possibly) of the
243 : ! different replica used in the BAND
244 : CALL section_create(subsection, __LOCATION__, name="replica", &
245 : description="Specify coordinates and velocities (possibly) of the replica", &
246 10679 : repeats=.TRUE.)
247 : ! Colvar
248 : CALL keyword_create(keyword, __LOCATION__, name="COLLECTIVE", &
249 : description="Specifies the value of the collective variables used in the projected"// &
250 : " BAND method. The order of the values is the order of the COLLECTIVE section in the"// &
251 : " constraints/restraints section", &
252 : usage="COLLECTIVE {real} .. {real}", &
253 10679 : type_of_var=real_t, n_var=-1)
254 10679 : CALL section_add_keyword(subsection, keyword)
255 10679 : CALL keyword_release(keyword)
256 : ! Coordinates read through an external file
257 : CALL keyword_create(keyword, __LOCATION__, name="COORD_FILE_NAME", &
258 : description="Name of the xyz file with coordinates (alternative to &COORD section)", &
259 : usage="COORD_FILE_NAME <CHAR>", &
260 10679 : default_lc_val="")
261 10679 : CALL section_add_keyword(subsection, keyword)
262 10679 : CALL keyword_release(keyword)
263 : ! Coordinates and velocities
264 10679 : CALL create_coord_section(subsubsection, "BAND")
265 10679 : CALL section_add_subsection(subsection, subsubsection)
266 10679 : CALL section_release(subsubsection)
267 10679 : CALL create_velocity_section(subsubsection, "BAND")
268 10679 : CALL section_add_subsection(subsection, subsubsection)
269 10679 : CALL section_release(subsubsection)
270 :
271 10679 : CALL section_add_subsection(section, subsection)
272 10679 : CALL section_release(subsection)
273 :
274 : ! Print key section
275 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
276 : description="Controls the printing basic info about the BAND run", &
277 10679 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
278 :
279 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_CONFIGURATION_INFO", &
280 : description="Print information for the setup of the initial configuration.", &
281 : usage="INITIAL_CONFIGURATION_INFO <LOGICAL>", &
282 10679 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
283 10679 : CALL section_add_keyword(print_key, keyword)
284 10679 : CALL keyword_release(keyword)
285 :
286 : CALL keyword_create(keyword, __LOCATION__, name="PLOT_REL_ENERGY", &
287 : description="If a simple plot of relative energy of each replica is shown "// &
288 : "alongside data vertically on each step. This makes the output format less "// &
289 : "compact than default but creates a visual aid for ease of monitoring, with "// &
290 : "some special marks for the local maxima `(X)` or minima `(x)` in the plot "// &
291 : "and adjacent to the energy values in the form of `(++)` or `(--)`. Please "// &
292 : "note that this plot does not represent optimization history where absolute "// &
293 : "energy values vary between steps, because it shows *relative* energy that "// &
294 : "is calculated by (E_rep-E_min)/(E_max-E_min) for each replica on one step.", &
295 : usage="PLOT_REL_ENERGY <LOGICAL>", &
296 10679 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
297 10679 : CALL section_add_keyword(print_key, keyword)
298 10679 : CALL keyword_release(keyword)
299 :
300 10679 : CALL section_add_subsection(section, print_key)
301 10679 : CALL section_release(print_key)
302 :
303 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CONVERGENCE_INFO", &
304 : description="Controls the printing of the convergence criteria during a BAND run", &
305 10679 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
306 10679 : CALL section_add_subsection(section, print_key)
307 10679 : CALL section_release(print_key)
308 :
309 : CALL cp_print_key_section_create(print_key, __LOCATION__, "REPLICA_INFO", &
310 : description="Controls the printing of each replica info during a BAND run", &
311 10679 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
312 10679 : CALL section_add_subsection(section, print_key)
313 10679 : CALL section_release(print_key)
314 :
315 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY", &
316 : description="Controls the printing of the ENER file in a BAND run", &
317 : print_level=low_print_level, common_iter_levels=1, &
318 10679 : filename="")
319 10679 : CALL section_add_subsection(section, print_key)
320 10679 : CALL section_release(print_key)
321 :
322 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FINAL_BAND", &
323 : description="Controls the printing of the final structures as an "// &
324 : "XYZ trajectory file after a BAND run, regardless of convergence "// &
325 : "status. The unit is angstrom for coordinates and cell vectors.", &
326 : print_level=low_print_level, common_iter_levels=1, &
327 10679 : filename="FINAL")
328 :
329 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_ATOM_KIND", &
330 : description="Write the atom kind given in the subsys section instead "// &
331 : "of the element symbol in the XYZ trajectory file.", &
332 : usage="PRINT_ATOM_KIND {LOGICAL}", &
333 10679 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
334 10679 : CALL section_add_keyword(print_key, keyword)
335 10679 : CALL keyword_release(keyword)
336 :
337 10679 : CALL section_add_subsection(section, print_key)
338 10679 : CALL section_release(print_key)
339 :
340 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BANNER", &
341 : description="Controls the printing of the BAND banner", &
342 : print_level=low_print_level, common_iter_levels=1, &
343 10679 : filename="__STD_OUT__")
344 10679 : CALL section_add_subsection(section, print_key)
345 10679 : CALL section_release(print_key)
346 10679 : END SUBROUTINE create_band_section
347 :
348 : ! **************************************************************************************************
349 : !> \brief creates the optimization section for a BAND run
350 : !> \param section will contain the pint section
351 : !> \author Teodoro Laino 02.2007 [tlaino]
352 : ! **************************************************************************************************
353 10679 : SUBROUTINE create_opt_band_section(section)
354 : TYPE(section_type), POINTER :: section
355 :
356 : TYPE(keyword_type), POINTER :: keyword
357 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection
358 :
359 10679 : CPASSERT(ASSOCIATED(section))
360 10679 : NULLIFY (keyword, print_key, subsection, subsubsection)
361 :
362 : CALL keyword_create(keyword, __LOCATION__, name="OPT_TYPE", &
363 : description="Specifies the type optimizer used for the band", &
364 : usage="OPT_TYPE (MD|DIIS)", &
365 : default_i_val=band_diis_opt, &
366 : enum_c_vals=s2a("MD", &
367 : "DIIS"), &
368 : enum_desc=s2a("Molecular dynamics-based optimizer", &
369 : "Coupled steepest descent / direct inversion in the iterative subspace"), &
370 10679 : enum_i_vals=[band_md_opt, band_diis_opt])
371 10679 : CALL section_add_keyword(section, keyword)
372 10679 : CALL keyword_release(keyword)
373 :
374 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE_END_POINTS", &
375 : description="If both end points of the band are also optimized alongside "// &
376 : "the rest of replica. This may be set to .TRUE. if both end points have "// &
377 : "already been optimized with the same FORCE_EVAL, in which case the force "// &
378 : "on both end points will be reset to 0 on each step. Please note that both "// &
379 : "end points will always be included in NUMBER_OF_REPLICA and get NPROC_REP "// &
380 : "processors allocated each for calculation in the same way as the rest of "// &
381 : "replica, regardless of this setting.", &
382 10679 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
383 10679 : CALL section_add_keyword(section, keyword)
384 10679 : CALL keyword_release(keyword)
385 :
386 : ! MD optimization section
387 : CALL section_create(subsection, __LOCATION__, name="MD", &
388 : description="Activate the MD based optimization procedure for BAND", &
389 10679 : repeats=.FALSE.)
390 :
391 : CALL keyword_create(keyword, __LOCATION__, name="MAX_STEPS", &
392 : description="Specify the maximum number of MD steps", &
393 10679 : default_i_val=100)
394 10679 : CALL section_add_keyword(subsection, keyword)
395 10679 : CALL keyword_release(keyword)
396 :
397 : CALL keyword_create( &
398 : keyword, __LOCATION__, &
399 : name="timestep", &
400 : description="The length of an integration step", &
401 : usage="timestep 1.0", &
402 : default_r_val=cp_unit_to_cp2k(value=0.5_dp, &
403 : unit_str="fs"), &
404 10679 : unit_str="fs")
405 10679 : CALL section_add_keyword(subsection, keyword)
406 10679 : CALL keyword_release(keyword)
407 :
408 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
409 : description="Specify the initial temperature", &
410 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, &
411 : unit_str="K"), &
412 10679 : unit_str="K")
413 10679 : CALL section_add_keyword(subsection, keyword)
414 10679 : CALL keyword_release(keyword)
415 :
416 : ! Temp_control
417 : CALL section_create(subsubsection, __LOCATION__, name="TEMP_CONTROL", &
418 : description="Setup parameters to control the temperature during a BAND MD run.", &
419 10679 : repeats=.FALSE.)
420 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
421 : description="Specify the target temperature", &
422 10679 : type_of_var=real_t, unit_str="K")
423 10679 : CALL section_add_keyword(subsubsection, keyword)
424 10679 : CALL keyword_release(keyword)
425 :
426 : CALL keyword_create(keyword, __LOCATION__, name="TEMP_TOL", &
427 : description="Specify the tolerance on the temperature for rescaling", &
428 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, &
429 : unit_str="K"), &
430 10679 : unit_str="K")
431 10679 : CALL section_add_keyword(subsubsection, keyword)
432 10679 : CALL keyword_release(keyword)
433 :
434 : CALL keyword_create(keyword, __LOCATION__, name="TEMP_TOL_STEPS", &
435 : description="Specify the number of steps to apply a temperature control", &
436 10679 : default_i_val=0)
437 10679 : CALL section_add_keyword(subsubsection, keyword)
438 10679 : CALL keyword_release(keyword)
439 10679 : CALL section_add_subsection(subsection, subsubsection)
440 10679 : CALL section_release(subsubsection)
441 :
442 : ! Vel_control
443 : CALL section_create(subsubsection, __LOCATION__, name="VEL_CONTROL", &
444 : description="Setup parameters to control the velocity during a BAND MD run.", &
445 10679 : repeats=.FALSE.)
446 : CALL keyword_create(keyword, __LOCATION__, name="ANNEALING", &
447 : description="Specify the annealing coefficient", &
448 10679 : default_r_val=1.0_dp)
449 10679 : CALL section_add_keyword(subsubsection, keyword)
450 10679 : CALL keyword_release(keyword)
451 : CALL keyword_create(keyword, __LOCATION__, name="PROJ_VELOCITY_VERLET", &
452 : description="Uses a Projected Velocity Verlet instead of a normal Velocity Verlet."// &
453 : " Every time the cosine between velocities and forces is < 0 velocities are"// &
454 : " zeroed.", &
455 : usage="PROJ_VELOCITY_VERLET <LOGICAL>", &
456 10679 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
457 10679 : CALL section_add_keyword(subsubsection, keyword)
458 10679 : CALL keyword_release(keyword)
459 : CALL keyword_create(keyword, __LOCATION__, name="SD_LIKE", &
460 : description="Zeros velocity at each MD step emulating a steepest descent like "// &
461 : "(SD_LIKE) approach", &
462 : usage="SD_LIKE <LOGICAL>", &
463 10679 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
464 10679 : CALL section_add_keyword(subsubsection, keyword)
465 10679 : CALL keyword_release(keyword)
466 10679 : CALL section_add_subsection(subsection, subsubsection)
467 10679 : CALL section_release(subsubsection)
468 : ! End of MD
469 10679 : CALL section_add_subsection(section, subsection)
470 10679 : CALL section_release(subsection)
471 :
472 : ! DIIS optimization section
473 : CALL section_create(subsection, __LOCATION__, name="DIIS", &
474 : description="Activate the DIIS based optimization procedure for BAND", &
475 10679 : repeats=.FALSE.)
476 :
477 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SD_STEPS", &
478 : description="Specify the maximum number of SD steps to perform"// &
479 : " before switching on DIIS (the minimum number will always be equal to N_DIIS).", &
480 10679 : default_i_val=1)
481 10679 : CALL section_add_keyword(subsection, keyword)
482 10679 : CALL keyword_release(keyword)
483 :
484 : CALL keyword_create(keyword, __LOCATION__, name="MAX_STEPS", &
485 : description="Specify the maximum number of optimization steps", &
486 10679 : default_i_val=100)
487 10679 : CALL section_add_keyword(subsection, keyword)
488 10679 : CALL keyword_release(keyword)
489 :
490 : CALL keyword_create(keyword, __LOCATION__, name="N_DIIS", &
491 : variants=["NDIIS"], &
492 : description="Number of history vectors to be used with DIIS", &
493 : usage="N_DIIS 4", &
494 21358 : default_i_val=7)
495 10679 : CALL section_add_keyword(subsection, keyword)
496 10679 : CALL keyword_release(keyword)
497 :
498 : CALL keyword_create(keyword, __LOCATION__, name="STEPSIZE", &
499 : description="Initial stepsize used for the line search, sometimes this parameter "// &
500 : "can be reduced to stabilize DIIS", &
501 : usage="STEPSIZE <REAL>", &
502 10679 : default_r_val=1.0_dp)
503 10679 : CALL section_add_keyword(subsection, keyword)
504 10679 : CALL keyword_release(keyword)
505 :
506 : CALL keyword_create(keyword, __LOCATION__, name="MAX_STEPSIZE", &
507 : description="Maximum stepsize used for the line search, sometimes this parameter "// &
508 : "can be reduced to stabilize the LS for particularly difficult initial geometries", &
509 : usage="MAX_STEPSIZE <REAL>", &
510 10679 : default_r_val=2.0_dp)
511 10679 : CALL section_add_keyword(subsection, keyword)
512 10679 : CALL keyword_release(keyword)
513 :
514 : CALL keyword_create(keyword, __LOCATION__, name="NP_LS", &
515 : description="Number of points used in the line search SD.", &
516 : usage="NP_LS <INTEGER>", &
517 10679 : default_i_val=2)
518 10679 : CALL section_add_keyword(subsection, keyword)
519 10679 : CALL keyword_release(keyword)
520 :
521 : CALL keyword_create(keyword, __LOCATION__, name="NO_LS", &
522 : description="Does not perform LS during SD. Useful in combination with a proper STEPSIZE"// &
523 : " for particularly out of equilibrium starting geometries.", &
524 10679 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
525 10679 : CALL section_add_keyword(subsection, keyword)
526 10679 : CALL keyword_release(keyword)
527 :
528 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_DIIS", &
529 : description="Performs a series of checks on the DIIS solution in order to accept the DIIS step."// &
530 : " If set to .FALSE. the only check performed is that the angle between the DIIS solution and the"// &
531 : " reference vector is less than Pi/2. Can be useful if many DIIS steps are rejected.", &
532 10679 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
533 10679 : CALL section_add_keyword(subsection, keyword)
534 10679 : CALL keyword_release(keyword)
535 :
536 : CALL cp_print_key_section_create(print_key, __LOCATION__, "diis_info", &
537 : description="Controls the printing of DIIS info during a BAND run", &
538 10679 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
539 10679 : CALL section_add_subsection(subsection, print_key)
540 10679 : CALL section_release(print_key)
541 :
542 10679 : CALL section_add_subsection(section, subsection)
543 10679 : CALL section_release(subsection)
544 10679 : END SUBROUTINE create_opt_band_section
545 :
546 : END MODULE input_cp2k_neb
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