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input_cp2k_opt.F
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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!> \brief function that build the dft section of the input
10!> \par History
11!> 10.2005 moved out of input_cp2k [fawzi]
12!> \author fawzi
13! **************************************************************************************************
14MODULE input_cp2k_opt
15 USE cp_output_handling, ONLY: add_last_numeric,&
16 cp_print_key_section_create,&
17 high_print_level,&
18 silent_print_level
19 USE input_constants, ONLY: &
20 do_lri_opt_all, do_lri_opt_coeff, do_lri_opt_exps, embed_diff, embed_fa, &
21 embed_grid_angstrom, embed_grid_bohr, embed_level_shift, embed_none, embed_quasi_newton, &
22 embed_resp, embed_steep_desc, gaussian
23 USE input_keyword_types, ONLY: keyword_create,&
24 keyword_release,&
25 keyword_type
26 USE input_section_types, ONLY: section_add_keyword,&
27 section_add_subsection,&
28 section_create,&
29 section_release,&
30 section_type
31 USE input_val_types, ONLY: integer_t,&
32 lchar_t,&
33 logical_t
34 USE kinds, ONLY: dp
35 USE string_utilities, ONLY: s2a
36#include "./base/base_uses.f90"
37
38 IMPLICIT NONE
39 PRIVATE
40
41 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_opt'
42
43 PUBLIC :: create_optimize_lri_basis_section
44 PUBLIC :: create_optimize_embed
45 PUBLIC :: create_optimize_dmfet
46
47CONTAINS
48
49! **************************************************************************************************
50!> \brief input section for optimization of the auxililary basis for LRIGPW
51!> \param section the section to create
52!> \author Dorothea Golze [05.2014]
53! **************************************************************************************************
54 SUBROUTINE create_optimize_lri_basis_section(section)
55 TYPE(section_type), POINTER :: section
56
57 TYPE(keyword_type), POINTER :: keyword
58 TYPE(section_type), POINTER :: subsection
59
60 cpassert(.NOT. ASSOCIATED(section))
61 CALL section_create(section, __location__, name="OPTIMIZE_LRI_BASIS", &
62 description="This section specifies the parameters for optimizing "// &
63 "the lri auxiliary basis sets for LRIGPW. The Powell optimizer is used.", &
64 n_keywords=1, n_subsections=0, repeats=.false.)
65
66 NULLIFY (keyword, subsection)
67
68 CALL keyword_create(keyword, __location__, name="ACCURACY", &
69 description="Target accuracy for the objective function (RHOEND)", &
70 usage="ACCURACY 5.0E-4", default_r_val=1.0e-5_dp)
71 CALL section_add_keyword(section, keyword)
72 CALL keyword_release(keyword)
73
74 CALL keyword_create(keyword, __location__, name="MAX_FUN", &
75 description="Maximum number of function evaluations", &
76 usage="MAX_FUN 200", default_i_val=4000)
77 CALL section_add_keyword(section, keyword)
78 CALL keyword_release(keyword)
79
80 CALL keyword_create(keyword, __location__, name="STEP_SIZE", &
81 description="Initial step size for search algorithm (RHOBEG)", &
82 usage="STEP_SIZE 1.0E-1", default_r_val=5.0e-2_dp)
83 CALL section_add_keyword(section, keyword)
84 CALL keyword_release(keyword)
85
86 CALL keyword_create(keyword, __location__, name="CONDITION_WEIGHT", &
87 description="This keyword allows to give different weight "// &
88 "factors to the condition number (LOG(cond) is used).", &
89 usage="CONDITION_WEIGHT 1.0E-4", default_r_val=1.0e-6_dp)
90 CALL section_add_keyword(section, keyword)
91 CALL keyword_release(keyword)
92
93 CALL keyword_create(keyword, __location__, name="USE_CONDITION_NUMBER", &
94 description="Determines whether condition number should be part "// &
95 "of optimization or not", &
96 usage="USE_CONDITION_NUMBER", &
97 default_l_val=.false., lone_keyword_l_val=.true.)
98 CALL section_add_keyword(section, keyword)
99 CALL keyword_release(keyword)
100
101 CALL keyword_create(keyword, __location__, name="GEOMETRIC_SEQUENCE", &
102 description="Exponents are assumed to be a geometric sequence. "// &
103 "Only the minimal and maximal exponents of one set are optimized and "// &
104 "the other exponents are obtained by geometric progression.", &
105 usage="GEOMETRIC_SEQUENCE", &
106 default_l_val=.false., lone_keyword_l_val=.true.)
107 CALL section_add_keyword(section, keyword)
108 CALL keyword_release(keyword)
109
110 CALL keyword_create(keyword, __location__, name="DEGREES_OF_FREEDOM", &
111 description="Specifies the degrees of freedom in the basis "// &
112 "optimization.", &
113 usage="DEGREES_OF_FREEDOM ALL", &
114 enum_c_vals=s2a("ALL", "COEFFICIENTS", "EXPONENTS"), &
115 enum_desc=s2a("Set all parameters in the basis to be variable.", &
116 "Set all coefficients in the basis set to be variable.", &
117 "Set all exponents in the basis to be variable."), &
118 enum_i_vals=[do_lri_opt_all, do_lri_opt_coeff, do_lri_opt_exps], &
119 default_i_val=do_lri_opt_exps)
120 CALL section_add_keyword(section, keyword)
121 CALL keyword_release(keyword)
122
123 CALL create_constrain_exponents_section(subsection)
124 CALL section_add_subsection(section, subsection)
125 CALL section_release(subsection)
126
127 END SUBROUTINE create_optimize_lri_basis_section
128
129! **************************************************************************************************
130!> \brief Input for DFT embedding
131!> \param section ...
132!> \author Vladimir Rybkin [08.2017]
133! **************************************************************************************************
134 SUBROUTINE create_optimize_embed(section)
135 TYPE(section_type), POINTER :: section
136
137 TYPE(keyword_type), POINTER :: keyword
138
139 cpassert(.NOT. ASSOCIATED(section))
140 CALL section_create(section, __location__, name="OPT_EMBED", &
141 description="This section specifies optional parameters for DFT embedding potential optimization.", &
142 n_keywords=19, n_subsections=4, repeats=.false.)
143
144 NULLIFY (keyword)
145
146 CALL keyword_create(keyword, __location__, name="REG_LAMBDA", &
147 description="Parameter for Yang's regularization "// &
148 "involving kinetic matrix.", &
149 usage="REG_LAMBDA 0.0001", default_r_val=0.0001_dp)
150 CALL section_add_keyword(section, keyword)
151 CALL keyword_release(keyword)
152
153 CALL keyword_create(keyword, __location__, name="N_ITER", &
154 description="Maximum number of iterations "// &
155 "in the optimization procedure.", &
156 usage="N_ITER 75", default_i_val=50)
157 CALL section_add_keyword(section, keyword)
158 CALL keyword_release(keyword)
159
160 CALL keyword_create(keyword, __location__, name="TRUST_RAD", &
161 description="Maximum number of iterations "// &
162 "in the optimization procedure.", &
163 usage="TRUST_RAD 0.5", default_r_val=0.5_dp)
164 CALL section_add_keyword(section, keyword)
165 CALL keyword_release(keyword)
166
167 CALL keyword_create(keyword, __location__, name="DENS_CONV_MAX", &
168 description="Convergence criterion for "// &
169 "the maximum electron density difference.", &
170 usage="DENS_CONV_MAX 0.01", default_r_val=0.01_dp)
171 CALL section_add_keyword(section, keyword)
172 CALL keyword_release(keyword)
173
174 CALL keyword_create(keyword, __location__, name="DENS_CONV_INT", &
175 description="Convergence criterion for "// &
176 "the integrated electron density difference.", &
177 usage="DENS_CONV_INT 0.1", default_r_val=0.1_dp)
178 CALL section_add_keyword(section, keyword)
179 CALL keyword_release(keyword)
180
181 CALL keyword_create(keyword, __location__, name="SPIN_DENS_CONV_MAX", &
182 description="Convergence criterion for "// &
183 "the maximum electron density difference.", &
184 usage="SPIN_DENS_CONV_MAX 0.01", default_r_val=0.01_dp)
185 CALL section_add_keyword(section, keyword)
186 CALL keyword_release(keyword)
187
188 CALL keyword_create(keyword, __location__, name="SPIN_DENS_CONV_INT", &
189 description="Convergence criterion for "// &
190 "the integrated electron density difference.", &
191 usage="SPIN_DENS_CONV_INT 0.1", default_r_val=0.1_dp)
192 CALL section_add_keyword(section, keyword)
193 CALL keyword_release(keyword)
194
195 CALL keyword_create(keyword, __location__, name="OPTIMIZER", &
196 description="Optimize embedding potential.", &
197 usage="OPTIMIZER LEVEL_SHIFT", &
198 default_i_val=embed_steep_desc, &
199 enum_c_vals=s2a("STEEPEST_DESCENT", "QUASI_NEWTON", "LEVEL_SHIFT"), &
200 enum_desc=s2a("Steepest descent.", "Quasi-Newton.", "Level shift."), &
201 enum_i_vals=[embed_steep_desc, embed_quasi_newton, embed_level_shift])
202 CALL section_add_keyword(section, keyword)
203 CALL keyword_release(keyword)
204
205 CALL keyword_create(keyword, __location__, name="GRID_OPT", &
206 description="Optimize embedding potential on the grid. ", &
207 usage="GRID_OPT .TRUE.", &
208 default_l_val=.true.)
209 CALL section_add_keyword(section, keyword)
210 CALL keyword_release(keyword)
211
212 CALL keyword_create(keyword, __location__, name="LEEUWEN-BAERENDS", &
213 description="Van Leeuwen-Baerends iterative update. Alternative to Wu-Yang "// &
214 "optimizer. Use only with ADD_CONTST_POT.", &
215 usage="LEEUWEN-BAERENDS .TRUE.", &
216 default_l_val=.false.)
217 CALL section_add_keyword(section, keyword)
218 CALL keyword_release(keyword)
219
220 CALL keyword_create(keyword, __location__, name="FAB", &
221 description="Finzel-Ayers-Bultinck iterative update. Generally, not reliable. ", &
222 usage="FAB .TRUE.", &
223 default_l_val=.false.)
224 CALL section_add_keyword(section, keyword)
225 CALL keyword_release(keyword)
226
227 CALL keyword_create(keyword, __location__, name="VW_CUTOFF", &
228 description="Cutoff for von Weizsacker potential in "// &
229 "the FAB optimization procedure.", &
230 usage="VW_CUTOFF 0.01", default_r_val=0.01_dp)
231 CALL section_add_keyword(section, keyword)
232 CALL keyword_release(keyword)
233
234 CALL keyword_create(keyword, __location__, name="VW_SMOOTH_CUT_RANGE", &
235 description="Smooth cutoff range for von Weizsacker potential in "// &
236 "the FAB optimization procedure.", &
237 usage="VW_SMOOTH_CUT_RANGE 1.0", default_r_val=1.0_dp)
238 CALL section_add_keyword(section, keyword)
239 CALL keyword_release(keyword)
240
241 CALL keyword_create(keyword, __location__, name="POT_GUESS", &
242 description="Specifies the guess of the embedding "// &
243 "potential. For optimization in finite basis (not grid optimization) "// &
244 "in is a constant part to be added to the one in finite basis. ", &
245 usage="POT_GUESS NONE", &
246 enum_c_vals=s2a("NONE", "DIFF", "Fermi_Amaldi", "RESP"), &
247 enum_desc=s2a("Initial guess is zero grid.", &
248 "Initial density difference. A euristic but working approach.", &
249 "Fermi-Amaldi potential. More rigorous than DIFF, although less efficient.", &
250 "Coulomb interaction between the subsystem using RESP charges)"// &
251 " on the total system."), &
252 enum_i_vals=[embed_none, embed_diff, embed_fa, embed_resp], &
253 default_i_val=embed_none)
254 CALL section_add_keyword(section, keyword)
255 CALL keyword_release(keyword)
256
257 CALL keyword_create(keyword, __location__, name="CHARGE_DISTR_WIDTH", &
258 description="Width of the Gaussian representing "// &
259 "point charges. To be used with ADD_COULOMB_POT.", &
260 usage="CHARGE_DISTR_WIDTH 3.000", default_r_val=1.12490_dp)
261 CALL section_add_keyword(section, keyword)
262 CALL keyword_release(keyword)
263
264 CALL keyword_create(keyword, __location__, name="READ_EMBED_POT", &
265 description="Read the embedding potential "// &
266 "restart vector as a guess.", &
267 usage="READ_EMBED_POT .FALSE.", default_l_val=.false.)
268 CALL section_add_keyword(section, keyword)
269 CALL keyword_release(keyword)
270
271 CALL keyword_create(keyword, __location__, name="READ_EMBED_POT_CUBE", &
272 description="Read the embedding potential "// &
273 "(restart) from the cube file. Whitespace-separated cube values are accepted. If "// &
274 "adjacent values are written without whitespace, each value must occupy a "// &
275 "13-character E13.5 field, as in CP2K-generated cube files.", &
276 usage="READ_EMBED_POT_CUBE .FALSE.", default_l_val=.false.)
277 CALL section_add_keyword(section, keyword)
278 CALL keyword_release(keyword)
279
280 CALL keyword_create(keyword, __location__, name="EMBED_RESTART_FILE_NAME", &
281 description="Root of the file name where to read the embedding "// &
282 "potential guess.", &
283 usage="EMBED_RESTART_FILE_NAME <FILENAME>", &
284 type_of_var=lchar_t)
285 CALL section_add_keyword(section, keyword)
286 CALL keyword_release(keyword)
287
288 CALL keyword_create(keyword, __location__, name="EMBED_CUBE_FILE_NAME", &
289 description="Root of the file name where to read the embedding "// &
290 "potential (guess) as a cube. Whitespace-separated cube values are accepted. If "// &
291 "adjacent values are written without whitespace, each value must occupy a "// &
292 "13-character E13.5 field, as in CP2K-generated cube files.", &
293 usage="EMBED_CUBE_FILE_NAME <FILENAME>", &
294 type_of_var=lchar_t)
295 CALL section_add_keyword(section, keyword)
296 CALL keyword_release(keyword)
297
298 CALL keyword_create(keyword, __location__, name="EMBED_SPIN_CUBE_FILE_NAME", &
299 description="Root of the file name where to read the spin part "// &
300 "of the embedding potential (guess) as a cube. Whitespace-separated cube values are "// &
301 "accepted. If adjacent values are written without whitespace, each value must occupy "// &
302 "a 13-character E13.5 field, as in CP2K-generated cube files.", &
303 usage="EMBED_SPIN_CUBE_FILE_NAME <FILENAME>", &
304 type_of_var=lchar_t)
305 CALL section_add_keyword(section, keyword)
306 CALL keyword_release(keyword)
307
308 CALL create_print_embed_diff(section)
309
310 CALL create_print_embed_pot_cube(section)
311
312 CALL create_print_embed_restart_vec(section)
313
314 CALL create_print_simple_grid(section)
315
316 END SUBROUTINE create_optimize_embed
317
318! **************************************************************************************************
319!> \brief Input for density matrix functional embedding, DMFET
320!> \param section ...
321!> \author Vladimir Rybkin [08.2018]
322! **************************************************************************************************
323 SUBROUTINE create_optimize_dmfet(section)
324 TYPE(section_type), POINTER :: section
325
326 TYPE(keyword_type), POINTER :: keyword
327
328 cpassert(.NOT. ASSOCIATED(section))
329 CALL section_create(section, __location__, name="OPT_DMFET", &
330 description="This section specifies optional parameters for DMFET matrix potential optimization.", &
331 n_keywords=8, n_subsections=4, repeats=.false.)
332
333 NULLIFY (keyword)
334
335 CALL keyword_create(keyword, __location__, name="N_ITER", &
336 description="Maximum number of iterations "// &
337 "in the optimization procedure.", &
338 usage="N_ITER 75", default_i_val=50)
339 CALL section_add_keyword(section, keyword)
340 CALL keyword_release(keyword)
341
342 CALL keyword_create(keyword, __location__, name="TRUST_RAD", &
343 description="Step length "// &
344 "in the optimization procedure.", &
345 usage="TRUST_RAD 0.5", default_r_val=0.5_dp)
346 CALL section_add_keyword(section, keyword)
347 CALL keyword_release(keyword)
348
349 CALL keyword_create(keyword, __location__, name="DM_CONV_MAX", &
350 description="Convergence criterion for "// &
351 "the maximum element of density matrix difference.", &
352 usage="DM_CONV_MAX 0.01", default_r_val=0.01_dp)
353 CALL section_add_keyword(section, keyword)
354 CALL keyword_release(keyword)
355
356 CALL keyword_create(keyword, __location__, name="DM_CONV_INT", &
357 description="Convergence criterion for "// &
358 "the total density matrix difference.", &
359 usage="DM_CONV_INT 0.1", default_r_val=0.1_dp)
360 CALL section_add_keyword(section, keyword)
361 CALL keyword_release(keyword)
362
363 CALL keyword_create(keyword, __location__, name="BETA_DM_CONV_MAX", &
364 description="Convergence criterion for "// &
365 "the maximum element of the beta-spin density "// &
366 "matrix difference.", &
367 usage="BETA_DM_CONV_MAX 0.01", default_r_val=0.01_dp)
368 CALL section_add_keyword(section, keyword)
369 CALL keyword_release(keyword)
370
371 CALL keyword_create(keyword, __location__, name="BETA_DM_CONV_INT", &
372 description="Convergence criterion for "// &
373 "the total beta-spin density matrix difference.", &
374 usage="BETA_DM_CONV_INT 0.1", default_r_val=0.1_dp)
375 CALL section_add_keyword(section, keyword)
376 CALL keyword_release(keyword)
377
378 CALL keyword_create(keyword, __location__, name="READ_DMFET_POT", &
379 description="Read the matrix embedding potential "// &
380 "(restart) from the cube file.", &
381 usage="READ_DMFET_POT .FALSE.", default_l_val=.false.)
382 CALL section_add_keyword(section, keyword)
383 CALL keyword_release(keyword)
384
385 CALL keyword_create(keyword, __location__, name="DMFET_RESTART_FILE_NAME", &
386 description="Root of the file name where to read the matrix "// &
387 "potential guess.", &
388 usage="DMFET_RESTART_FILE_NAME <FILENAME>", &
389 type_of_var=lchar_t)
390 CALL section_add_keyword(section, keyword)
391 CALL keyword_release(keyword)
392
393 END SUBROUTINE create_optimize_dmfet
394
395! **************************************************************************************************
396!> \brief ...
397!> \param section ...
398! **************************************************************************************************
399 SUBROUTINE create_print_embed_diff(section)
400 TYPE(section_type), POINTER :: section
401
402 TYPE(keyword_type), POINTER :: keyword
403 TYPE(section_type), POINTER :: print_key
404
405 NULLIFY (print_key, keyword)
406 CALL cp_print_key_section_create(print_key, __location__, "EMBED_DENS_DIFF", &
407 description="Controls the printing of cube files with "// &
408 "embedding densisty differences", &
409 print_level=high_print_level, add_last=add_last_numeric, filename="")
410 CALL keyword_create(keyword, __location__, name="stride", &
411 description="The stride (X,Y,Z) used to write the cube file "// &
412 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
413 " 1 number valid for all components.", &
414 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
415 CALL section_add_keyword(print_key, keyword)
416 CALL keyword_release(keyword)
417
418 CALL section_add_subsection(section, print_key)
419 CALL section_release(print_key)
420
421 END SUBROUTINE create_print_embed_diff
422
423! **************************************************************************************************
424!> \brief ...
425!> \param section ...
426! **************************************************************************************************
427 SUBROUTINE create_print_embed_pot_cube(section)
428 TYPE(section_type), POINTER :: section
429
430 TYPE(keyword_type), POINTER :: keyword
431 TYPE(section_type), POINTER :: print_key
432
433 NULLIFY (print_key, keyword)
434 CALL cp_print_key_section_create(print_key, __location__, "EMBED_POT_CUBE", &
435 description="Controls the printing of cube files with "// &
436 "with embedding potential", &
437 print_level=high_print_level, add_last=add_last_numeric, filename="")
438 CALL keyword_create(keyword, __location__, name="stride", &
439 description="The stride (X,Y,Z) used to write the cube file "// &
440 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
441 " 1 number valid for all components.", &
442 usage="STRIDE 1 1 1", n_var=-1, default_i_vals=[1, 1, 1], type_of_var=integer_t)
443 CALL section_add_keyword(print_key, keyword)
444 CALL keyword_release(keyword)
445
446 CALL section_add_subsection(section, print_key)
447 CALL section_release(print_key)
448
449 END SUBROUTINE create_print_embed_pot_cube
450
451! **************************************************************************************************
452!> \brief ...
453!> \param section ...
454! **************************************************************************************************
455 SUBROUTINE create_print_embed_restart_vec(section)
456 TYPE(section_type), POINTER :: section
457
458 TYPE(section_type), POINTER :: print_key
459
460 NULLIFY (print_key)
461 CALL cp_print_key_section_create(print_key, __location__, "EMBED_POT_VECTOR", &
462 description="Controls the printing of cube files with "// &
463 "with embedding potential", &
464 print_level=silent_print_level, add_last=add_last_numeric, filename="")
465 CALL section_add_subsection(section, print_key)
466 CALL section_release(print_key)
467
468 END SUBROUTINE create_print_embed_restart_vec
469
470! **************************************************************************************************
471!> \brief ...
472!> \param section ...
473! **************************************************************************************************
474 SUBROUTINE create_print_simple_grid(section)
475 TYPE(section_type), POINTER :: section
476
477 TYPE(keyword_type), POINTER :: keyword
478 TYPE(section_type), POINTER :: print_key
479
480 NULLIFY (print_key, keyword)
481 CALL cp_print_key_section_create(print_key, __location__, "WRITE_SIMPLE_GRID", &
482 description="Controls the printing of simple grid "// &
483 "files with embedding potential: X Y Z value", &
484 print_level=high_print_level, add_last=add_last_numeric, filename="")
485
486 CALL keyword_create(keyword, __location__, name="STRIDE", &
487 description="The stride (X,Y,Z) used to write the cube file "// &
488 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
489 " 1 number valid for all components.", &
490 usage="STRIDE 1 1 1", n_var=-1, default_i_vals=[1, 1, 1], type_of_var=integer_t)
491 CALL section_add_keyword(print_key, keyword)
492 CALL keyword_release(keyword)
493
494 CALL keyword_create(keyword, __location__, name="UNITS", &
495 description="Units of the volumetric file: Angstrom or Bohr.", &
496 usage="UNITS BOHR", &
497 default_i_val=embed_grid_bohr, &
498 enum_c_vals=s2a("BOHR", "ANGSTROM"), &
499 enum_desc=s2a("Atomic units: Bohr", "Metric units: Angstrom."), &
500 enum_i_vals=[embed_grid_bohr, embed_grid_angstrom])
501 CALL section_add_keyword(print_key, keyword)
502 CALL keyword_release(keyword)
503
504 CALL keyword_create(keyword, __location__, name="FOLD_COORD", &
505 description="Activates printing folded coordinates corresponding "// &
506 "to the simple grid. Used as input for external programs.", &
507 usage="FOLD_COORD .TRUE.", n_var=1, type_of_var=logical_t, &
508 default_l_val=.true., lone_keyword_l_val=.true.)
509 CALL section_add_keyword(print_key, keyword)
510
511 CALL keyword_release(keyword)
512 CALL section_add_subsection(section, print_key)
513 CALL section_release(print_key)
514
515 END SUBROUTINE create_print_simple_grid
516
517! **************************************************************************************************
518!> \brief input section for constraints for auxiliary basis set optimization
519!> \param section the section to create
520!> \author Dorothea Golze [11.2014]
521! **************************************************************************************************
522 SUBROUTINE create_constrain_exponents_section(section)
523 TYPE(section_type), POINTER :: section
524
525 TYPE(keyword_type), POINTER :: keyword
526
527 CALL section_create(section, __location__, name="CONSTRAIN_EXPONENTS", &
528 description="specifies constraints for the exponents of the "// &
529 "lri auxiliary basis sets in the optimization.", &
530 n_keywords=1, n_subsections=0, repeats=.false.)
531
532 NULLIFY (keyword)
533
534 CALL keyword_create(keyword, __location__, name="SCALE", &
535 description="Defines the upper and lower boundaries as "// &
536 "(1+scale)*exp and (1-scale)*exp. Fermi-like constraint "// &
537 "function", &
538 usage="SCALE 0.3", default_r_val=0.3_dp)
539 CALL section_add_keyword(section, keyword)
540 CALL keyword_release(keyword)
541
542 CALL keyword_create(keyword, __location__, name="FERMI_EXP", &
543 description="Exponent in the fermi-like constraint function. ", &
544 usage="FERMI_EXP 2.63", default_r_val=2.63391_dp)
545 CALL section_add_keyword(section, keyword)
546 CALL keyword_release(keyword)
547
548 END SUBROUTINE create_constrain_exponents_section
549
550END MODULE input_cp2k_opt
string_utilities::s2a
Definition string_utilities.F:49
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::embed_grid_angstrom
integer, parameter, public embed_grid_angstrom
Definition input_constants.F:1314
input_constants::embed_steep_desc
integer, parameter, public embed_steep_desc
Definition input_constants.F:1311
input_constants::do_lri_opt_coeff
integer, parameter, public do_lri_opt_coeff
Definition input_constants.F:1162
input_constants::do_lri_opt_all
integer, parameter, public do_lri_opt_all
Definition input_constants.F:1162
input_constants::embed_level_shift
integer, parameter, public embed_level_shift
Definition input_constants.F:1311
input_constants::embed_resp
integer, parameter, public embed_resp
Definition input_constants.F:1316
input_constants::embed_quasi_newton
integer, parameter, public embed_quasi_newton
Definition input_constants.F:1311
input_constants::do_lri_opt_exps
integer, parameter, public do_lri_opt_exps
Definition input_constants.F:1162
input_constants::embed_none
integer, parameter, public embed_none
Definition input_constants.F:1316
input_constants::embed_fa
integer, parameter, public embed_fa
Definition input_constants.F:1316
input_constants::embed_diff
integer, parameter, public embed_diff
Definition input_constants.F:1316
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:159
input_constants::embed_grid_bohr
integer, parameter, public embed_grid_bohr
Definition input_constants.F:1314
input_cp2k_opt
function that build the dft section of the input
Definition input_cp2k_opt.F:14
input_cp2k_opt::create_optimize_lri_basis_section
subroutine, public create_optimize_lri_basis_section(section)
input section for optimization of the auxililary basis for LRIGPW
Definition input_cp2k_opt.F:55
input_cp2k_opt::create_optimize_dmfet
subroutine, public create_optimize_dmfet(section)
Input for density matrix functional embedding, DMFET.
Definition input_cp2k_opt.F:324
input_cp2k_opt::create_optimize_embed
subroutine, public create_optimize_embed(section)
Input for DFT embedding.
Definition input_cp2k_opt.F:135
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:440
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition input_val_types.F:41
input_val_types::logical_t
integer, parameter, public logical_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102