Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \par History
10 : !> - 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 8677 : 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 8677 : 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 52062 : citations=(/Elber1987, Jonsson1998, Jonsson2000_1, Jonsson2000_2, Wales2004/))
70 8677 : 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 8677 : default_i_val=1)
76 8677 : CALL section_add_keyword(section, keyword)
77 8677 : 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 8677 : default_i_val=do_rep_blocked)
88 8677 : CALL section_add_keyword(section, keyword)
89 8677 : 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 8677 : enum_i_vals=(/do_b_neb, do_it_neb, do_ci_neb, do_d_neb, do_sm, do_eb/))
108 8677 : CALL section_add_keyword(section, keyword)
109 8677 : 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", &
113 8677 : default_i_val=10)
114 8677 : CALL section_add_keyword(section, keyword)
115 8677 : CALL keyword_release(keyword)
116 :
117 : CALL keyword_create(keyword, __LOCATION__, name="USE_COLVARS", &
118 : description="Uses a version of the band scheme projected in a subspace of colvars.", &
119 8677 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
120 8677 : CALL section_add_keyword(section, keyword)
121 8677 : CALL keyword_release(keyword)
122 :
123 : CALL keyword_create(keyword, __LOCATION__, name="POT_TYPE", &
124 : description="Specifies the type of potential used in the BAND calculation", &
125 : usage="POT_TYPE (FULL|FE|ME)", &
126 : default_i_val=pot_neb_full, &
127 : enum_c_vals=s2a("FULL", &
128 : "FE", &
129 : "ME"), &
130 : enum_desc=s2a("Full potential (no projections in a subspace of colvars)", &
131 : "Free energy (requires a projections in a subspace of colvars)", &
132 : "Minimum energy (requires a projections in a subspace of colvars)"), &
133 8677 : enum_i_vals=(/pot_neb_full, pot_neb_fe, pot_neb_me/))
134 8677 : CALL section_add_keyword(section, keyword)
135 8677 : CALL keyword_release(keyword)
136 :
137 : CALL keyword_create(keyword, __LOCATION__, name="ROTATE_FRAMES", &
138 : description="Compute at each BAND step the RMSD and rotate the frames in order"// &
139 : " to minimize it.", &
140 8677 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
141 8677 : CALL section_add_keyword(section, keyword)
142 8677 : CALL keyword_release(keyword)
143 :
144 : CALL keyword_create(keyword, __LOCATION__, name="ALIGN_FRAMES", &
145 : description="Enables the alignment of the frames at the beginning of a BAND calculation. "// &
146 : "This keyword does not affect the rotation of the replicas during a BAND calculation.", &
147 8677 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
148 8677 : CALL section_add_keyword(section, keyword)
149 8677 : CALL keyword_release(keyword)
150 :
151 : CALL keyword_create(keyword, __LOCATION__, name="K_SPRING", &
152 : variants=(/"K"/), &
153 : description="Specify the value of the spring constant", &
154 17354 : default_r_val=0.02_dp)
155 8677 : CALL section_add_keyword(section, keyword)
156 8677 : CALL keyword_release(keyword)
157 :
158 : ! Convergence_control
159 : CALL section_create(subsection, __LOCATION__, name="CONVERGENCE_CONTROL", &
160 : description="Setup parameters to control the convergence criteria for BAND", &
161 8677 : repeats=.FALSE.)
162 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DR", &
163 : description="Tolerance on the maximum value of the displacement on the BAND.", &
164 : usage="MAX_DR {real}", &
165 8677 : default_r_val=0.0002_dp)
166 8677 : CALL section_add_keyword(subsection, keyword)
167 8677 : CALL keyword_release(keyword)
168 :
169 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FORCE", &
170 : description="Tolerance on the maximum value of Forces on the BAND.", &
171 : usage="MAX_FORCE {real}", &
172 8677 : default_r_val=0.00045_dp)
173 8677 : CALL section_add_keyword(subsection, keyword)
174 8677 : CALL keyword_release(keyword)
175 :
176 : CALL keyword_create(keyword, __LOCATION__, name="RMS_DR", &
177 : description="Tolerance on RMS displacements on the BAND.", &
178 : usage="RMS_DR {real}", &
179 8677 : default_r_val=0.0001_dp)
180 8677 : CALL section_add_keyword(subsection, keyword)
181 8677 : CALL keyword_release(keyword)
182 :
183 : CALL keyword_create(keyword, __LOCATION__, name="RMS_FORCE", &
184 : description="Tolerance on RMS Forces on the BAND.", &
185 : usage="RMS_FORCE {real}", &
186 8677 : default_r_val=0.00030_dp)
187 8677 : CALL section_add_keyword(subsection, keyword)
188 8677 : CALL keyword_release(keyword)
189 8677 : CALL section_add_subsection(section, subsection)
190 8677 : CALL section_release(subsection)
191 :
192 8677 : NULLIFY (subsection, subsubsection)
193 : ! CI-NEB section
194 : CALL section_create(subsection, __LOCATION__, name="CI_NEB", &
195 : description="Controls parameters for CI-NEB type calculation only.", &
196 8677 : repeats=.FALSE.)
197 : CALL keyword_create(keyword, __LOCATION__, name="NSTEPS_IT", &
198 : description="Specify the number of steps of IT-NEB to perform before "// &
199 : "switching on the CI algorithm", &
200 8677 : default_i_val=5)
201 8677 : CALL section_add_keyword(subsection, keyword)
202 8677 : CALL keyword_release(keyword)
203 8677 : CALL section_add_subsection(section, subsection)
204 8677 : CALL section_release(subsection)
205 :
206 : ! String Method section
207 : CALL section_create(subsection, __LOCATION__, name="STRING_METHOD", &
208 : description="Controls parameters for String Method type calculation only.", &
209 8677 : repeats=.FALSE.)
210 :
211 : CALL keyword_create(keyword, __LOCATION__, name="SPLINE_ORDER", &
212 : description="Specify the oder of the spline used in the String Method.", &
213 8677 : default_i_val=1)
214 8677 : CALL section_add_keyword(subsection, keyword)
215 8677 : CALL keyword_release(keyword)
216 : CALL keyword_create(keyword, __LOCATION__, name="SMOOTHING", &
217 : description="Smoothing parameter for the reparametrization of the frames.", &
218 8677 : default_r_val=0.2_dp)
219 8677 : CALL section_add_keyword(subsection, keyword)
220 8677 : CALL keyword_release(keyword)
221 :
222 8677 : CALL section_add_subsection(section, subsection)
223 8677 : CALL section_release(subsection)
224 :
225 : ! Optimization section
226 : CALL section_create(subsection, __LOCATION__, name="optimize_band", &
227 : description="Specify the optimization method for the band", &
228 8677 : repeats=.TRUE.)
229 8677 : CALL create_opt_band_section(subsection)
230 8677 : CALL section_add_subsection(section, subsection)
231 8677 : CALL section_release(subsection)
232 :
233 : ! replica section: to specify coordinates and velocities (possibly) of the
234 : ! different replica used in the BAND
235 : CALL section_create(subsection, __LOCATION__, name="replica", &
236 : description="Specify coordinates and velocities (possibly) of the replica", &
237 8677 : repeats=.TRUE.)
238 : ! Colvar
239 : CALL keyword_create(keyword, __LOCATION__, name="COLLECTIVE", &
240 : description="Specifies the value of the collective variables used in the projected"// &
241 : " BAND method. The order of the values is the order of the COLLECTIVE section in the"// &
242 : " constraints/restraints section", &
243 : usage="COLLECTIVE {real} .. {real}", &
244 8677 : type_of_var=real_t, n_var=-1)
245 8677 : CALL section_add_keyword(subsection, keyword)
246 8677 : CALL keyword_release(keyword)
247 : ! Coordinates read through an external file
248 : CALL keyword_create(keyword, __LOCATION__, name="COORD_FILE_NAME", &
249 : description="Name of the xyz file with coordinates (alternative to &COORD section)", &
250 : usage="COORD_FILE_NAME <CHAR>", &
251 8677 : default_lc_val="")
252 8677 : CALL section_add_keyword(subsection, keyword)
253 8677 : CALL keyword_release(keyword)
254 : ! Coordinates and velocities
255 8677 : CALL create_coord_section(subsubsection, "BAND")
256 8677 : CALL section_add_subsection(subsection, subsubsection)
257 8677 : CALL section_release(subsubsection)
258 8677 : CALL create_velocity_section(subsubsection, "BAND")
259 8677 : CALL section_add_subsection(subsection, subsubsection)
260 8677 : CALL section_release(subsubsection)
261 :
262 8677 : CALL section_add_subsection(section, subsection)
263 8677 : CALL section_release(subsection)
264 :
265 : ! Print key section
266 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
267 : description="Controls the printing basic info about the BAND run", &
268 8677 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
269 :
270 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_CONFIGURATION_INFO", &
271 : description="Print information for the setup of the initial configuration.", &
272 : usage="INITIAL_CONFIGURATION_INFO <LOGICAL>", &
273 8677 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
274 8677 : CALL section_add_keyword(print_key, keyword)
275 8677 : CALL keyword_release(keyword)
276 :
277 8677 : CALL section_add_subsection(section, print_key)
278 8677 : CALL section_release(print_key)
279 :
280 : CALL cp_print_key_section_create(print_key, __LOCATION__, "convergence_info", &
281 : description="Controls the printing of the convergence criteria during a BAND run", &
282 8677 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
283 8677 : CALL section_add_subsection(section, print_key)
284 8677 : CALL section_release(print_key)
285 :
286 : CALL cp_print_key_section_create(print_key, __LOCATION__, "replica_info", &
287 : description="Controls the printing of each replica info during a BAND run", &
288 8677 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
289 8677 : CALL section_add_subsection(section, print_key)
290 8677 : CALL section_release(print_key)
291 :
292 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY", &
293 : description="Controls the printing of the ENER file in a BAND run", &
294 : print_level=low_print_level, common_iter_levels=1, &
295 8677 : filename="")
296 8677 : CALL section_add_subsection(section, print_key)
297 8677 : CALL section_release(print_key)
298 :
299 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BANNER", &
300 : description="Controls the printing of the BAND banner", &
301 : print_level=low_print_level, common_iter_levels=1, &
302 8677 : filename="__STD_OUT__")
303 8677 : CALL section_add_subsection(section, print_key)
304 8677 : CALL section_release(print_key)
305 8677 : END SUBROUTINE create_band_section
306 :
307 : ! **************************************************************************************************
308 : !> \brief creates the optimization section for a BAND run
309 : !> \param section will contain the pint section
310 : !> \author Teodoro Laino 02.2007 [tlaino]
311 : ! **************************************************************************************************
312 8677 : SUBROUTINE create_opt_band_section(section)
313 : TYPE(section_type), POINTER :: section
314 :
315 : TYPE(keyword_type), POINTER :: keyword
316 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection
317 :
318 8677 : CPASSERT(ASSOCIATED(section))
319 8677 : NULLIFY (keyword, print_key, subsection, subsubsection)
320 :
321 : CALL keyword_create(keyword, __LOCATION__, name="OPT_TYPE", &
322 : description="Specifies the type optimizer used for the band", &
323 : usage="OPT_TYPE (MD|DIIS)", &
324 : default_i_val=band_diis_opt, &
325 : enum_c_vals=s2a("MD", &
326 : "DIIS"), &
327 : enum_desc=s2a("Molecular dynamics-based optimizer", &
328 : "Coupled steepest descent / direct inversion in the iterative subspace"), &
329 8677 : enum_i_vals=(/band_md_opt, band_diis_opt/))
330 8677 : CALL section_add_keyword(section, keyword)
331 8677 : CALL keyword_release(keyword)
332 :
333 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE_END_POINTS", &
334 : description="Performs also an optimization of the end points of the band.", &
335 8677 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
336 8677 : CALL section_add_keyword(section, keyword)
337 8677 : CALL keyword_release(keyword)
338 :
339 : ! MD optimization section
340 : CALL section_create(subsection, __LOCATION__, name="MD", &
341 : description="Activate the MD based optimization procedure for BAND", &
342 8677 : repeats=.FALSE.)
343 :
344 : CALL keyword_create(keyword, __LOCATION__, name="MAX_STEPS", &
345 : description="Specify the maximum number of MD steps", &
346 8677 : default_i_val=100)
347 8677 : CALL section_add_keyword(subsection, keyword)
348 8677 : CALL keyword_release(keyword)
349 :
350 : CALL keyword_create( &
351 : keyword, __LOCATION__, &
352 : name="timestep", &
353 : description="The length of an integration step", &
354 : usage="timestep 1.0", &
355 : default_r_val=cp_unit_to_cp2k(value=0.5_dp, &
356 : unit_str="fs"), &
357 8677 : unit_str="fs")
358 8677 : CALL section_add_keyword(subsection, keyword)
359 8677 : CALL keyword_release(keyword)
360 :
361 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
362 : description="Specify the initial temperature", &
363 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, &
364 : unit_str="K"), &
365 8677 : unit_str="K")
366 8677 : CALL section_add_keyword(subsection, keyword)
367 8677 : CALL keyword_release(keyword)
368 :
369 : ! Temp_control
370 : CALL section_create(subsubsection, __LOCATION__, name="TEMP_CONTROL", &
371 : description="Setup parameters to control the temperature during a BAND MD run.", &
372 8677 : repeats=.FALSE.)
373 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
374 : description="Specify the target temperature", &
375 8677 : type_of_var=real_t, unit_str="K")
376 8677 : CALL section_add_keyword(subsubsection, keyword)
377 8677 : CALL keyword_release(keyword)
378 :
379 : CALL keyword_create(keyword, __LOCATION__, name="TEMP_TOL", &
380 : description="Specify the tolerance on the temperature for rescaling", &
381 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, &
382 : unit_str="K"), &
383 8677 : unit_str="K")
384 8677 : CALL section_add_keyword(subsubsection, keyword)
385 8677 : CALL keyword_release(keyword)
386 :
387 : CALL keyword_create(keyword, __LOCATION__, name="TEMP_TOL_STEPS", &
388 : description="Specify the number of steps to apply a temperature control", &
389 8677 : default_i_val=0)
390 8677 : CALL section_add_keyword(subsubsection, keyword)
391 8677 : CALL keyword_release(keyword)
392 8677 : CALL section_add_subsection(subsection, subsubsection)
393 8677 : CALL section_release(subsubsection)
394 :
395 : ! Vel_control
396 : CALL section_create(subsubsection, __LOCATION__, name="VEL_CONTROL", &
397 : description="Setup parameters to control the velocity during a BAND MD run.", &
398 8677 : repeats=.FALSE.)
399 : CALL keyword_create(keyword, __LOCATION__, name="ANNEALING", &
400 : description="Specify the annealing coefficient", &
401 8677 : default_r_val=1.0_dp)
402 8677 : CALL section_add_keyword(subsubsection, keyword)
403 8677 : CALL keyword_release(keyword)
404 : CALL keyword_create(keyword, __LOCATION__, name="PROJ_VELOCITY_VERLET", &
405 : description="Uses a Projected Velocity Verlet instead of a normal Velocity Verlet."// &
406 : " Every time the cosine between velocities and forces is < 0 velocities are"// &
407 : " zeroed.", &
408 : usage="PROJ_VELOCITY_VERLET <LOGICAL>", &
409 8677 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
410 8677 : CALL section_add_keyword(subsubsection, keyword)
411 8677 : CALL keyword_release(keyword)
412 : CALL keyword_create(keyword, __LOCATION__, name="SD_LIKE", &
413 : description="Zeros velocity at each MD step emulating a steepest descent like "// &
414 : "(SD_LIKE) approach", &
415 : usage="SD_LIKE <LOGICAL>", &
416 8677 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
417 8677 : CALL section_add_keyword(subsubsection, keyword)
418 8677 : CALL keyword_release(keyword)
419 8677 : CALL section_add_subsection(subsection, subsubsection)
420 8677 : CALL section_release(subsubsection)
421 : ! End of MD
422 8677 : CALL section_add_subsection(section, subsection)
423 8677 : CALL section_release(subsection)
424 :
425 : ! DIIS optimization section
426 : CALL section_create(subsection, __LOCATION__, name="DIIS", &
427 : description="Activate the DIIS based optimization procedure for BAND", &
428 8677 : repeats=.FALSE.)
429 :
430 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SD_STEPS", &
431 : description="Specify the maximum number of SD steps to perform"// &
432 : " before switching on DIIS (the minimum number will always be equal to N_DIIS).", &
433 8677 : default_i_val=1)
434 8677 : CALL section_add_keyword(subsection, keyword)
435 8677 : CALL keyword_release(keyword)
436 :
437 : CALL keyword_create(keyword, __LOCATION__, name="MAX_STEPS", &
438 : description="Specify the maximum number of optimization steps", &
439 8677 : default_i_val=100)
440 8677 : CALL section_add_keyword(subsection, keyword)
441 8677 : CALL keyword_release(keyword)
442 :
443 : CALL keyword_create(keyword, __LOCATION__, name="N_DIIS", &
444 : variants=(/"NDIIS"/), &
445 : description="Number of history vectors to be used with DIIS", &
446 : usage="N_DIIS 4", &
447 17354 : default_i_val=7)
448 8677 : CALL section_add_keyword(subsection, keyword)
449 8677 : CALL keyword_release(keyword)
450 :
451 : CALL keyword_create(keyword, __LOCATION__, name="STEPSIZE", &
452 : description="Initial stepsize used for the line search, sometimes this parameter "// &
453 : "can be reduced to stabilize DIIS", &
454 : usage="STEPSIZE <REAL>", &
455 8677 : default_r_val=1.0_dp)
456 8677 : CALL section_add_keyword(subsection, keyword)
457 8677 : CALL keyword_release(keyword)
458 :
459 : CALL keyword_create(keyword, __LOCATION__, name="MAX_STEPSIZE", &
460 : description="Maximum stepsize used for the line search, sometimes this parameter "// &
461 : "can be reduced to stabilize the LS for particularly difficult initial geometries", &
462 : usage="MAX_STEPSIZE <REAL>", &
463 8677 : default_r_val=2.0_dp)
464 8677 : CALL section_add_keyword(subsection, keyword)
465 8677 : CALL keyword_release(keyword)
466 :
467 : CALL keyword_create(keyword, __LOCATION__, name="NP_LS", &
468 : description="Number of points used in the line search SD.", &
469 : usage="NP_LS <INTEGER>", &
470 8677 : default_i_val=2)
471 8677 : CALL section_add_keyword(subsection, keyword)
472 8677 : CALL keyword_release(keyword)
473 :
474 : CALL keyword_create(keyword, __LOCATION__, name="NO_LS", &
475 : description="Does not perform LS during SD. Useful in combination with a proper STEPSIZE"// &
476 : " for particularly out of equilibrium starting geometries.", &
477 8677 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
478 8677 : CALL section_add_keyword(subsection, keyword)
479 8677 : CALL keyword_release(keyword)
480 :
481 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_DIIS", &
482 : description="Performs a series of checks on the DIIS solution in order to accept the DIIS step."// &
483 : " If set to .FALSE. the only check performed is that the angle between the DIIS solution and the"// &
484 : " reference vector is less than Pi/2. Can be useful if many DIIS steps are rejected.", &
485 8677 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
486 8677 : CALL section_add_keyword(subsection, keyword)
487 8677 : CALL keyword_release(keyword)
488 :
489 : CALL cp_print_key_section_create(print_key, __LOCATION__, "diis_info", &
490 : description="Controls the printing of DIIS info during a BAND run", &
491 8677 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
492 8677 : CALL section_add_subsection(subsection, print_key)
493 8677 : CALL section_release(print_key)
494 :
495 8677 : CALL section_add_subsection(section, subsection)
496 8677 : CALL section_release(subsection)
497 8677 : END SUBROUTINE create_opt_band_section
498 :
499 : END MODULE input_cp2k_neb
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