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 10629 : 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 10629 : 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 63774 : citations=[Elber1987, Jonsson1998, Jonsson2000_1, Jonsson2000_2, Wales2004])
70 10629 : 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 10629 : default_i_val=1)
76 10629 : CALL section_add_keyword(section, keyword)
77 10629 : 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 10629 : default_i_val=do_rep_blocked)
88 10629 : CALL section_add_keyword(section, keyword)
89 10629 : 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 10629 : enum_i_vals=[do_b_neb, do_it_neb, do_ci_neb, do_d_neb, do_sm, do_eb])
108 10629 : CALL section_add_keyword(section, keyword)
109 10629 : 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.", &
119 10629 : default_i_val=10)
120 10629 : CALL section_add_keyword(section, keyword)
121 10629 : CALL keyword_release(keyword)
122 :
123 : CALL keyword_create(keyword, __LOCATION__, name="USE_COLVARS", &
124 : description="Uses a version of the band scheme projected in a subspace of colvars.", &
125 10629 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
126 10629 : CALL section_add_keyword(section, keyword)
127 10629 : CALL keyword_release(keyword)
128 :
129 : CALL keyword_create(keyword, __LOCATION__, name="POT_TYPE", &
130 : description="Specifies the type of potential used in the BAND calculation", &
131 : usage="POT_TYPE (FULL|FE|ME)", &
132 : default_i_val=pot_neb_full, &
133 : enum_c_vals=s2a("FULL", &
134 : "FE", &
135 : "ME"), &
136 : enum_desc=s2a("Full potential (no projections in a subspace of colvars)", &
137 : "Free energy (requires a projections in a subspace of colvars)", &
138 : "Minimum energy (requires a projections in a subspace of colvars)"), &
139 10629 : enum_i_vals=[pot_neb_full, pot_neb_fe, pot_neb_me])
140 10629 : CALL section_add_keyword(section, keyword)
141 10629 : CALL keyword_release(keyword)
142 :
143 : CALL keyword_create(keyword, __LOCATION__, name="ROTATE_FRAMES", &
144 : description="Compute at each BAND step the RMSD and rotate the frames in order"// &
145 : " to minimize it.", &
146 10629 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
147 10629 : CALL section_add_keyword(section, keyword)
148 10629 : CALL keyword_release(keyword)
149 :
150 : CALL keyword_create(keyword, __LOCATION__, name="ALIGN_FRAMES", &
151 : description="Enables the alignment of the frames at the beginning of a BAND calculation. "// &
152 : "This keyword does not affect the rotation of the replicas during a BAND calculation.", &
153 10629 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
154 10629 : CALL section_add_keyword(section, keyword)
155 10629 : CALL keyword_release(keyword)
156 :
157 : CALL keyword_create(keyword, __LOCATION__, name="K_SPRING", &
158 : variants=["K"], &
159 : description="Specify the value of the spring constant", &
160 21258 : default_r_val=0.02_dp)
161 10629 : CALL section_add_keyword(section, keyword)
162 10629 : CALL keyword_release(keyword)
163 :
164 : ! Convergence_control
165 : CALL section_create(subsection, __LOCATION__, name="CONVERGENCE_CONTROL", &
166 : description="Setup parameters to control the convergence criteria for BAND", &
167 10629 : repeats=.FALSE.)
168 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DR", &
169 : description="Tolerance on the maximum value of the displacement on the BAND.", &
170 : usage="MAX_DR {real}", &
171 10629 : default_r_val=0.0002_dp)
172 10629 : CALL section_add_keyword(subsection, keyword)
173 10629 : CALL keyword_release(keyword)
174 :
175 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FORCE", &
176 : description="Tolerance on the maximum value of Forces on the BAND.", &
177 : usage="MAX_FORCE {real}", &
178 10629 : default_r_val=0.00045_dp)
179 10629 : CALL section_add_keyword(subsection, keyword)
180 10629 : CALL keyword_release(keyword)
181 :
182 : CALL keyword_create(keyword, __LOCATION__, name="RMS_DR", &
183 : description="Tolerance on RMS displacements on the BAND.", &
184 : usage="RMS_DR {real}", &
185 10629 : default_r_val=0.0001_dp)
186 10629 : CALL section_add_keyword(subsection, keyword)
187 10629 : CALL keyword_release(keyword)
188 :
189 : CALL keyword_create(keyword, __LOCATION__, name="RMS_FORCE", &
190 : description="Tolerance on RMS Forces on the BAND.", &
191 : usage="RMS_FORCE {real}", &
192 10629 : default_r_val=0.00030_dp)
193 10629 : CALL section_add_keyword(subsection, keyword)
194 10629 : CALL keyword_release(keyword)
195 10629 : CALL section_add_subsection(section, subsection)
196 10629 : CALL section_release(subsection)
197 :
198 10629 : NULLIFY (subsection, subsubsection)
199 : ! CI-NEB section
200 : CALL section_create(subsection, __LOCATION__, name="CI_NEB", &
201 : description="Controls parameters for CI-NEB type calculation only.", &
202 10629 : repeats=.FALSE.)
203 : CALL keyword_create(keyword, __LOCATION__, name="NSTEPS_IT", &
204 : description="Specify the number of steps of IT-NEB to perform before "// &
205 : "switching on the CI algorithm", &
206 10629 : default_i_val=5)
207 10629 : CALL section_add_keyword(subsection, keyword)
208 10629 : CALL keyword_release(keyword)
209 10629 : CALL section_add_subsection(section, subsection)
210 10629 : CALL section_release(subsection)
211 :
212 : ! String Method section
213 : CALL section_create(subsection, __LOCATION__, name="STRING_METHOD", &
214 : description="Controls parameters for String Method type calculation only.", &
215 10629 : repeats=.FALSE.)
216 :
217 : CALL keyword_create(keyword, __LOCATION__, name="SPLINE_ORDER", &
218 : description="Specify the oder of the spline used in the String Method.", &
219 10629 : default_i_val=1)
220 10629 : CALL section_add_keyword(subsection, keyword)
221 10629 : CALL keyword_release(keyword)
222 : CALL keyword_create(keyword, __LOCATION__, name="SMOOTHING", &
223 : description="Smoothing parameter for the reparametrization of the frames.", &
224 10629 : default_r_val=0.2_dp)
225 10629 : CALL section_add_keyword(subsection, keyword)
226 10629 : CALL keyword_release(keyword)
227 :
228 10629 : CALL section_add_subsection(section, subsection)
229 10629 : CALL section_release(subsection)
230 :
231 : ! Optimization section
232 : CALL section_create(subsection, __LOCATION__, name="optimize_band", &
233 : description="Specify the optimization method for the band", &
234 10629 : repeats=.TRUE.)
235 10629 : CALL create_opt_band_section(subsection)
236 10629 : CALL section_add_subsection(section, subsection)
237 10629 : CALL section_release(subsection)
238 :
239 : ! replica section: to specify coordinates and velocities (possibly) of the
240 : ! different replica used in the BAND
241 : CALL section_create(subsection, __LOCATION__, name="replica", &
242 : description="Specify coordinates and velocities (possibly) of the replica", &
243 10629 : repeats=.TRUE.)
244 : ! Colvar
245 : CALL keyword_create(keyword, __LOCATION__, name="COLLECTIVE", &
246 : description="Specifies the value of the collective variables used in the projected"// &
247 : " BAND method. The order of the values is the order of the COLLECTIVE section in the"// &
248 : " constraints/restraints section", &
249 : usage="COLLECTIVE {real} .. {real}", &
250 10629 : type_of_var=real_t, n_var=-1)
251 10629 : CALL section_add_keyword(subsection, keyword)
252 10629 : CALL keyword_release(keyword)
253 : ! Coordinates read through an external file
254 : CALL keyword_create(keyword, __LOCATION__, name="COORD_FILE_NAME", &
255 : description="Name of the xyz file with coordinates (alternative to &COORD section)", &
256 : usage="COORD_FILE_NAME <CHAR>", &
257 10629 : default_lc_val="")
258 10629 : CALL section_add_keyword(subsection, keyword)
259 10629 : CALL keyword_release(keyword)
260 : ! Coordinates and velocities
261 10629 : CALL create_coord_section(subsubsection, "BAND")
262 10629 : CALL section_add_subsection(subsection, subsubsection)
263 10629 : CALL section_release(subsubsection)
264 10629 : CALL create_velocity_section(subsubsection, "BAND")
265 10629 : CALL section_add_subsection(subsection, subsubsection)
266 10629 : CALL section_release(subsubsection)
267 :
268 10629 : CALL section_add_subsection(section, subsection)
269 10629 : CALL section_release(subsection)
270 :
271 : ! Print key section
272 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
273 : description="Controls the printing basic info about the BAND run", &
274 10629 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
275 :
276 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_CONFIGURATION_INFO", &
277 : description="Print information for the setup of the initial configuration.", &
278 : usage="INITIAL_CONFIGURATION_INFO <LOGICAL>", &
279 10629 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
280 10629 : CALL section_add_keyword(print_key, keyword)
281 10629 : CALL keyword_release(keyword)
282 :
283 : CALL keyword_create(keyword, __LOCATION__, name="PLOT_REL_ENERGY", &
284 : description="If a simple plot of relative energy of each replica is shown "// &
285 : "alongside data vertically. This makes the output format less compact than "// &
286 : "default, but creates a visual aid for ease of monitoring with some special "// &
287 : "marks for the local maxima (X) or minima (x) in the plot.", &
288 : usage="PLOT_REL_ENERGY <LOGICAL>", &
289 10629 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
290 10629 : CALL section_add_keyword(print_key, keyword)
291 10629 : CALL keyword_release(keyword)
292 :
293 10629 : CALL section_add_subsection(section, print_key)
294 10629 : CALL section_release(print_key)
295 :
296 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CONVERGENCE_INFO", &
297 : description="Controls the printing of the convergence criteria during a BAND run", &
298 10629 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
299 10629 : CALL section_add_subsection(section, print_key)
300 10629 : CALL section_release(print_key)
301 :
302 : CALL cp_print_key_section_create(print_key, __LOCATION__, "REPLICA_INFO", &
303 : description="Controls the printing of each replica info during a BAND run", &
304 10629 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
305 10629 : CALL section_add_subsection(section, print_key)
306 10629 : CALL section_release(print_key)
307 :
308 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY", &
309 : description="Controls the printing of the ENER file in a BAND run", &
310 : print_level=low_print_level, common_iter_levels=1, &
311 10629 : filename="")
312 10629 : CALL section_add_subsection(section, print_key)
313 10629 : CALL section_release(print_key)
314 :
315 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FINAL_BAND", &
316 : description="Controls the printing of the final structures as an "// &
317 : "XYZ trajectory file after a BAND run, regardless of convergence "// &
318 : "status. The unit is angstrom for coordinates and cell vectors.", &
319 : print_level=low_print_level, common_iter_levels=1, &
320 10629 : filename="FINAL")
321 :
322 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_ATOM_KIND", &
323 : description="Write the atom kind given in the subsys section instead "// &
324 : "of the element symbol in the XYZ trajectory file.", &
325 : usage="PRINT_ATOM_KIND {LOGICAL}", &
326 10629 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
327 10629 : CALL section_add_keyword(print_key, keyword)
328 10629 : CALL keyword_release(keyword)
329 :
330 10629 : CALL section_add_subsection(section, print_key)
331 10629 : CALL section_release(print_key)
332 :
333 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BANNER", &
334 : description="Controls the printing of the BAND banner", &
335 : print_level=low_print_level, common_iter_levels=1, &
336 10629 : filename="__STD_OUT__")
337 10629 : CALL section_add_subsection(section, print_key)
338 10629 : CALL section_release(print_key)
339 10629 : END SUBROUTINE create_band_section
340 :
341 : ! **************************************************************************************************
342 : !> \brief creates the optimization section for a BAND run
343 : !> \param section will contain the pint section
344 : !> \author Teodoro Laino 02.2007 [tlaino]
345 : ! **************************************************************************************************
346 10629 : SUBROUTINE create_opt_band_section(section)
347 : TYPE(section_type), POINTER :: section
348 :
349 : TYPE(keyword_type), POINTER :: keyword
350 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection
351 :
352 10629 : CPASSERT(ASSOCIATED(section))
353 10629 : NULLIFY (keyword, print_key, subsection, subsubsection)
354 :
355 : CALL keyword_create(keyword, __LOCATION__, name="OPT_TYPE", &
356 : description="Specifies the type optimizer used for the band", &
357 : usage="OPT_TYPE (MD|DIIS)", &
358 : default_i_val=band_diis_opt, &
359 : enum_c_vals=s2a("MD", &
360 : "DIIS"), &
361 : enum_desc=s2a("Molecular dynamics-based optimizer", &
362 : "Coupled steepest descent / direct inversion in the iterative subspace"), &
363 10629 : enum_i_vals=[band_md_opt, band_diis_opt])
364 10629 : CALL section_add_keyword(section, keyword)
365 10629 : CALL keyword_release(keyword)
366 :
367 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE_END_POINTS", &
368 : description="Performs also an optimization of the end points of the band.", &
369 10629 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
370 10629 : CALL section_add_keyword(section, keyword)
371 10629 : CALL keyword_release(keyword)
372 :
373 : ! MD optimization section
374 : CALL section_create(subsection, __LOCATION__, name="MD", &
375 : description="Activate the MD based optimization procedure for BAND", &
376 10629 : repeats=.FALSE.)
377 :
378 : CALL keyword_create(keyword, __LOCATION__, name="MAX_STEPS", &
379 : description="Specify the maximum number of MD steps", &
380 10629 : default_i_val=100)
381 10629 : CALL section_add_keyword(subsection, keyword)
382 10629 : CALL keyword_release(keyword)
383 :
384 : CALL keyword_create( &
385 : keyword, __LOCATION__, &
386 : name="timestep", &
387 : description="The length of an integration step", &
388 : usage="timestep 1.0", &
389 : default_r_val=cp_unit_to_cp2k(value=0.5_dp, &
390 : unit_str="fs"), &
391 10629 : unit_str="fs")
392 10629 : CALL section_add_keyword(subsection, keyword)
393 10629 : CALL keyword_release(keyword)
394 :
395 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
396 : description="Specify the initial temperature", &
397 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, &
398 : unit_str="K"), &
399 10629 : unit_str="K")
400 10629 : CALL section_add_keyword(subsection, keyword)
401 10629 : CALL keyword_release(keyword)
402 :
403 : ! Temp_control
404 : CALL section_create(subsubsection, __LOCATION__, name="TEMP_CONTROL", &
405 : description="Setup parameters to control the temperature during a BAND MD run.", &
406 10629 : repeats=.FALSE.)
407 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
408 : description="Specify the target temperature", &
409 10629 : type_of_var=real_t, unit_str="K")
410 10629 : CALL section_add_keyword(subsubsection, keyword)
411 10629 : CALL keyword_release(keyword)
412 :
413 : CALL keyword_create(keyword, __LOCATION__, name="TEMP_TOL", &
414 : description="Specify the tolerance on the temperature for rescaling", &
415 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, &
416 : unit_str="K"), &
417 10629 : unit_str="K")
418 10629 : CALL section_add_keyword(subsubsection, keyword)
419 10629 : CALL keyword_release(keyword)
420 :
421 : CALL keyword_create(keyword, __LOCATION__, name="TEMP_TOL_STEPS", &
422 : description="Specify the number of steps to apply a temperature control", &
423 10629 : default_i_val=0)
424 10629 : CALL section_add_keyword(subsubsection, keyword)
425 10629 : CALL keyword_release(keyword)
426 10629 : CALL section_add_subsection(subsection, subsubsection)
427 10629 : CALL section_release(subsubsection)
428 :
429 : ! Vel_control
430 : CALL section_create(subsubsection, __LOCATION__, name="VEL_CONTROL", &
431 : description="Setup parameters to control the velocity during a BAND MD run.", &
432 10629 : repeats=.FALSE.)
433 : CALL keyword_create(keyword, __LOCATION__, name="ANNEALING", &
434 : description="Specify the annealing coefficient", &
435 10629 : default_r_val=1.0_dp)
436 10629 : CALL section_add_keyword(subsubsection, keyword)
437 10629 : CALL keyword_release(keyword)
438 : CALL keyword_create(keyword, __LOCATION__, name="PROJ_VELOCITY_VERLET", &
439 : description="Uses a Projected Velocity Verlet instead of a normal Velocity Verlet."// &
440 : " Every time the cosine between velocities and forces is < 0 velocities are"// &
441 : " zeroed.", &
442 : usage="PROJ_VELOCITY_VERLET <LOGICAL>", &
443 10629 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
444 10629 : CALL section_add_keyword(subsubsection, keyword)
445 10629 : CALL keyword_release(keyword)
446 : CALL keyword_create(keyword, __LOCATION__, name="SD_LIKE", &
447 : description="Zeros velocity at each MD step emulating a steepest descent like "// &
448 : "(SD_LIKE) approach", &
449 : usage="SD_LIKE <LOGICAL>", &
450 10629 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
451 10629 : CALL section_add_keyword(subsubsection, keyword)
452 10629 : CALL keyword_release(keyword)
453 10629 : CALL section_add_subsection(subsection, subsubsection)
454 10629 : CALL section_release(subsubsection)
455 : ! End of MD
456 10629 : CALL section_add_subsection(section, subsection)
457 10629 : CALL section_release(subsection)
458 :
459 : ! DIIS optimization section
460 : CALL section_create(subsection, __LOCATION__, name="DIIS", &
461 : description="Activate the DIIS based optimization procedure for BAND", &
462 10629 : repeats=.FALSE.)
463 :
464 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SD_STEPS", &
465 : description="Specify the maximum number of SD steps to perform"// &
466 : " before switching on DIIS (the minimum number will always be equal to N_DIIS).", &
467 10629 : default_i_val=1)
468 10629 : CALL section_add_keyword(subsection, keyword)
469 10629 : CALL keyword_release(keyword)
470 :
471 : CALL keyword_create(keyword, __LOCATION__, name="MAX_STEPS", &
472 : description="Specify the maximum number of optimization steps", &
473 10629 : default_i_val=100)
474 10629 : CALL section_add_keyword(subsection, keyword)
475 10629 : CALL keyword_release(keyword)
476 :
477 : CALL keyword_create(keyword, __LOCATION__, name="N_DIIS", &
478 : variants=["NDIIS"], &
479 : description="Number of history vectors to be used with DIIS", &
480 : usage="N_DIIS 4", &
481 21258 : default_i_val=7)
482 10629 : CALL section_add_keyword(subsection, keyword)
483 10629 : CALL keyword_release(keyword)
484 :
485 : CALL keyword_create(keyword, __LOCATION__, name="STEPSIZE", &
486 : description="Initial stepsize used for the line search, sometimes this parameter "// &
487 : "can be reduced to stabilize DIIS", &
488 : usage="STEPSIZE <REAL>", &
489 10629 : default_r_val=1.0_dp)
490 10629 : CALL section_add_keyword(subsection, keyword)
491 10629 : CALL keyword_release(keyword)
492 :
493 : CALL keyword_create(keyword, __LOCATION__, name="MAX_STEPSIZE", &
494 : description="Maximum stepsize used for the line search, sometimes this parameter "// &
495 : "can be reduced to stabilize the LS for particularly difficult initial geometries", &
496 : usage="MAX_STEPSIZE <REAL>", &
497 10629 : default_r_val=2.0_dp)
498 10629 : CALL section_add_keyword(subsection, keyword)
499 10629 : CALL keyword_release(keyword)
500 :
501 : CALL keyword_create(keyword, __LOCATION__, name="NP_LS", &
502 : description="Number of points used in the line search SD.", &
503 : usage="NP_LS <INTEGER>", &
504 10629 : default_i_val=2)
505 10629 : CALL section_add_keyword(subsection, keyword)
506 10629 : CALL keyword_release(keyword)
507 :
508 : CALL keyword_create(keyword, __LOCATION__, name="NO_LS", &
509 : description="Does not perform LS during SD. Useful in combination with a proper STEPSIZE"// &
510 : " for particularly out of equilibrium starting geometries.", &
511 10629 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
512 10629 : CALL section_add_keyword(subsection, keyword)
513 10629 : CALL keyword_release(keyword)
514 :
515 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_DIIS", &
516 : description="Performs a series of checks on the DIIS solution in order to accept the DIIS step."// &
517 : " If set to .FALSE. the only check performed is that the angle between the DIIS solution and the"// &
518 : " reference vector is less than Pi/2. Can be useful if many DIIS steps are rejected.", &
519 10629 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
520 10629 : CALL section_add_keyword(subsection, keyword)
521 10629 : CALL keyword_release(keyword)
522 :
523 : CALL cp_print_key_section_create(print_key, __LOCATION__, "diis_info", &
524 : description="Controls the printing of DIIS info during a BAND run", &
525 10629 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
526 10629 : CALL section_add_subsection(subsection, print_key)
527 10629 : CALL section_release(print_key)
528 :
529 10629 : CALL section_add_subsection(section, subsection)
530 10629 : CALL section_release(subsection)
531 10629 : END SUBROUTINE create_opt_band_section
532 :
533 : END MODULE input_cp2k_neb
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