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input_cp2k_loc.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!--------------------------------------------------------------------------------------------------!
7MODULE input_cp2k_loc
8 USE bibliography, ONLY: hunt2003
9 USE cp_output_handling, ONLY: add_last_numeric,&
10 cp_print_key_section_create,&
11 debug_print_level,&
12 high_print_level,&
13 low_print_level
14 USE input_constants, ONLY: &
15 do_loc_both, do_loc_cpo_atomic, do_loc_cpo_random, do_loc_cpo_restart, &
16 do_loc_cpo_space_nmo, do_loc_cpo_space_wan, do_loc_crazy, do_loc_cs, do_loc_direct, &
17 do_loc_gapo, do_loc_homo, do_loc_jacobi, do_loc_l1_norm_sd, do_loc_lumo, do_loc_max, &
18 do_loc_min, do_loc_mixed, do_loc_none, do_loc_scdm, op_loc_berry, op_loc_boys, op_loc_pipek
19 USE input_cp2k_mm, ONLY: create_dipoles_section
20 USE input_cp2k_motion_print, ONLY: add_format_keyword
21 USE input_keyword_types, ONLY: keyword_create,&
22 keyword_release,&
23 keyword_type
24 USE input_section_types, ONLY: section_add_keyword,&
25 section_add_subsection,&
26 section_create,&
27 section_release,&
28 section_type
29 USE input_val_types, ONLY: integer_t,&
30 lchar_t,&
31 real_t
32 USE kinds, ONLY: dp
33 USE string_utilities, ONLY: s2a
34#include "./base/base_uses.f90"
35
36 IMPLICIT NONE
37 PRIVATE
38
39 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_loc'
40
41 PUBLIC :: create_localize_section, print_wanniers
42
43CONTAINS
44
45! **************************************************************************************************
46!> \brief parameters fo the localization of wavefunctions
47!> \param section ...
48!> \par History
49!> 03.2005 created [MI]
50! **************************************************************************************************
51
52 SUBROUTINE create_localize_section(section)
53
54 TYPE(section_type), POINTER :: section
55
56 TYPE(keyword_type), POINTER :: keyword
57 TYPE(section_type), POINTER :: print_key, print_section, subsection
58
59 cpassert(.NOT. ASSOCIATED(section))
60
61 NULLIFY (keyword, print_key)
62 CALL section_create(section, __location__, name="LOCALIZE", &
63 description="Use one of the available methods to define the localization"// &
64 " and possibly to optimize it to a minimum or a maximum.", &
65 n_keywords=8, n_subsections=0, repeats=.false.)
66
67 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
68 description="controls the activation of the MOS localization procedure", &
69 usage="&LOCALIZE T", default_l_val=.false., lone_keyword_l_val=.true.)
70 CALL section_add_keyword(section, keyword)
71 CALL keyword_release(keyword)
72
73 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
74 description="Maximum number of iterations used for localization methods", &
75 usage="MAX_ITER 2000", default_i_val=10000)
76 CALL section_add_keyword(section, keyword)
77 CALL keyword_release(keyword)
78
79 CALL keyword_create( &
80 keyword, __location__, name="MAX_CRAZY_ANGLE", &
81 description="Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable).", &
82 usage="MAX_CRAZY_ANGLE 0.1", unit_str="rad", default_r_val=0.2_dp)
83 CALL section_add_keyword(section, keyword)
84 CALL keyword_release(keyword)
85
86 CALL keyword_create(keyword, __location__, name="CRAZY_SCALE", &
87 description="scale angles", &
88 usage="CRAZY_SCALE 0.9", default_r_val=1.0_dp)
89 CALL section_add_keyword(section, keyword)
90 CALL keyword_release(keyword)
91
92 CALL keyword_create(keyword, __location__, name="CRAZY_USE_DIAG", &
93 description="Use diagonalization (slow) or pade based calculation of matrix exponentials.", &
94 usage="CRAZY_USE_DIAG ", default_l_val=.false., lone_keyword_l_val=.true.)
95 CALL section_add_keyword(section, keyword)
96 CALL keyword_release(keyword)
97
98 CALL keyword_create( &
99 keyword, __location__, name="USE_HISTORY", &
100 description="Generate an improved initial guess based on a history of results, which is useful during MD. "// &
101 "Will only work if the number of states to be localized remains constant.", &
102 usage="USE_HISTORY ", default_l_val=.false., lone_keyword_l_val=.true.)
103 CALL section_add_keyword(section, keyword)
104 CALL keyword_release(keyword)
105
106 CALL keyword_create(keyword, __location__, name="EACH", &
107 description="localize each n steps", &
108 default_i_val=1)
109 CALL section_add_keyword(section, keyword)
110 CALL keyword_release(keyword)
111
112 CALL keyword_create( &
113 keyword, __location__, name="EPS_OCCUPATION", &
114 description="Tolerance in the occupation number to select only fully occupied orbitals for the rotation", &
115 usage="EPS_OCCUPATION 1.E-5", default_r_val=1.0e-8_dp)
116 CALL section_add_keyword(section, keyword)
117 CALL keyword_release(keyword)
118
119 CALL keyword_create(keyword, __location__, name="OUT_ITER_EACH", &
120 description="Every how many iterations of the localization algorithm "// &
121 "(Jacobi) the tolerance value is printed out", &
122 usage="OUT_ITER_EACH 100", default_i_val=100)
123 CALL section_add_keyword(section, keyword)
124 CALL keyword_release(keyword)
125
126 CALL keyword_create(keyword, __location__, name="EPS_LOCALIZATION", &
127 description="Tolerance used in the convergence criterion of the localization methods.", &
128 usage="EPS_LOCALIZATION 1.0E-2", default_r_val=1.0e-4_dp)
129 CALL section_add_keyword(section, keyword)
130 CALL keyword_release(keyword)
131
132 CALL keyword_create(keyword, __location__, name="MIN_OR_MAX", &
133 description="Requires the maximization of the spread of the wfn", &
134 usage="MIN_OR_MAX (SPREADMIN|SPREADMAX)", &
135 enum_c_vals=["SPREADMIN", "SPREADMAX"], &
136 enum_i_vals=[do_loc_min, do_loc_max], &
137 default_i_val=do_loc_min)
138 CALL section_add_keyword(section, keyword)
139 CALL keyword_release(keyword)
140
141 CALL keyword_create( &
142 keyword, __location__, name="METHOD", &
143 description="Method of optimization if any", &
144 usage="METHOD (JACOBI|CRAZY|DIRECT|GAPO|L1SD|SCDM|CS|NONE)", &
145 enum_c_vals=s2a("NONE", "JACOBI", "CRAZY", "GAPO", "L1SD", "DIRECT", "SCDM", "CS"), &
146 enum_i_vals=[do_loc_none, &
147 do_loc_jacobi, &
148 do_loc_crazy, &
149 do_loc_gapo, &
150 do_loc_l1_norm_sd, &
151 do_loc_direct, &
152 do_loc_scdm, &
153 do_loc_cs], &
154 enum_desc=s2a("No localization is applied", &
155 "Using 2 x 2 rotations of the orbitals, slow but robust", &
156 "A new fast method is applied, might be slightly less robust than jacobi, but usually much faster", &
157 "Gradient ascent for partially occupied wannier functions", &
158 "Steepest descent minimization of an approximate l1 norm", &
159 "Using a direct minimisation approacha", &
160 "Use QR factorization", &
161 "Using the Cardoso-Souloumiac algorithm for complex matrices"), &
162 default_i_val=do_loc_jacobi)
163 CALL section_add_keyword(section, keyword)
164 CALL keyword_release(keyword)
165
166 CALL keyword_create(keyword, __location__, name="CPO_GUESS", &
167 description="Initial guess for coefficients if METHOD GAPO is used", &
168 usage="CPO_GUESS (ATOMIC|RESTART|RANDOM)", &
169 enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM"), &
170 enum_i_vals=[do_loc_cpo_atomic, do_loc_cpo_restart, do_loc_cpo_random], &
171 default_i_val=do_loc_cpo_atomic)
172 CALL section_add_keyword(section, keyword)
173 CALL keyword_release(keyword)
174
175 CALL keyword_create(keyword, __location__, name="CPO_GUESS_SPACE", &
176 description="Orbital space from which initial guess for coefficients is determined "// &
177 "if METHOD GAPO and CPO_GUESS ATOMIC are employed", &
178 usage="CPO_GUESS_SPACE (WAN|ALL)", &
179 enum_c_vals=s2a("WAN", "ALL"), &
180 enum_i_vals=[do_loc_cpo_space_wan, do_loc_cpo_space_nmo], &
181 default_i_val=do_loc_cpo_space_wan)
182 CALL section_add_keyword(section, keyword)
183 CALL keyword_release(keyword)
184
185 CALL keyword_create(keyword, __location__, name="CG_PO", &
186 description="Use conjugate gradient in conjunction with METHOD GAPO. If FALSE, "// &
187 "steepest descent is used instead.", &
188 usage="CG_PO", default_l_val=.true., &
189 lone_keyword_l_val=.true.)
190 CALL section_add_keyword(section, keyword)
191 CALL keyword_release(keyword)
192
193 CALL keyword_create(keyword, __location__, name="JACOBI_FALLBACK", &
194 description="Use Jacobi method in case no convergence was achieved"// &
195 " by using the crazy rotations method.", &
196 usage="JACOBI_FALLBACK", default_l_val=.true., &
197 lone_keyword_l_val=.true.)
198 CALL section_add_keyword(section, keyword)
199 CALL keyword_release(keyword)
200
201 CALL keyword_create(keyword, __location__, name="JACOBI_REFINEMENT", &
202 description="Use Jacobi method to refine the localisation obtained by SCDM", &
203 usage="JACOBI_REFINEMENT", default_l_val=.false., &
204 lone_keyword_l_val=.true.)
205 CALL section_add_keyword(section, keyword)
206 CALL keyword_release(keyword)
207
208 CALL keyword_create(keyword, __location__, name="RESTART", &
209 description="Restart the localization from a set of orbitals"// &
210 " read from a localization restart file.", &
211 usage="RESTART", default_l_val=.false., &
212 lone_keyword_l_val=.true.)
213 CALL section_add_keyword(section, keyword)
214 CALL keyword_release(keyword)
215
216 CALL keyword_create(keyword, __location__, name="LOCHOMO_RESTART_FILE_NAME", &
217 description="File name where to read the MOS from "// &
218 "which to restart the localization procedure for occupied states", &
219 usage="LOCHOMO_RESTART_FILE_NAME <FILENAME>", &
220 type_of_var=lchar_t)
221 CALL section_add_keyword(section, keyword)
222 CALL keyword_release(keyword)
223
224 CALL keyword_create(keyword, __location__, name="LOCMIXD_RESTART_FILE_NAME", &
225 description="File name where to read the MOS from "// &
226 "which to restart the localization procedure for MIXED states", &
227 usage="LOCMIXD_RESTART_FILE_NAME <FILENAME>", &
228 type_of_var=lchar_t)
229 CALL section_add_keyword(section, keyword)
230 CALL keyword_release(keyword)
231
232 CALL keyword_create(keyword, __location__, name="LOCLUMO_RESTART_FILE_NAME", &
233 description="File name where to read the MOS from "// &
234 "which to restart the localization procedure for unoccupied states", &
235 usage="LOCLUMO_RESTART_FILE_NAME <FILENAME>", &
236 type_of_var=lchar_t)
237 CALL section_add_keyword(section, keyword)
238 CALL keyword_release(keyword)
239
240 CALL keyword_create(keyword, __location__, name="OPERATOR", &
241 description="Type of opertator which defines the spread functional", &
242 usage="OPERATOR (BERRY|BOYS|PIPEK)", &
243 enum_c_vals=s2a("BERRY", "BOYS", "PIPEK"), &
244 enum_i_vals=[op_loc_berry, op_loc_boys, op_loc_pipek], &
245 default_i_val=op_loc_berry)
246 CALL section_add_keyword(section, keyword)
247 CALL keyword_release(keyword)
248
249 CALL keyword_create(keyword, __location__, name="LIST", &
250 description="Indexes of the occupied wfn to be localized "// &
251 "This keyword can be repeated several times "// &
252 "(useful if you have to specify many indexes).", &
253 usage="LIST 1 2", &
254 n_var=-1, type_of_var=integer_t, repeats=.true.)
255 CALL section_add_keyword(section, keyword)
256 CALL keyword_release(keyword)
257
258 CALL keyword_create(keyword, __location__, name="LIST_UNOCCUPIED", &
259 description="Indexes of the unoccupied states to be localized, "// &
260 "up to now only valid in combination with GPW. "// &
261 "This keyword has to be present if unoccupied states should be localized. "// &
262 "This keyword can be repeated several times "// &
263 "(useful if you have to specify many indexes).", &
264 usage="LIST_UNOCCUPIED 1 2", &
265 n_var=-1, type_of_var=integer_t, repeats=.true.)
266 CALL section_add_keyword(section, keyword)
267 CALL keyword_release(keyword)
268
269 CALL keyword_create(keyword, __location__, name="NEXTRA", &
270 description="Number of orbitals above fully occupied MOs to be localized, "// &
271 "up to now only valid in combination with GPW. "// &
272 "This keyword has to be present for STATES MIXED option. "// &
273 "Otherwise, only the fully occupied MOs are localized.", &
274 usage="NEXTRA 5", default_i_val=0)
275 CALL section_add_keyword(section, keyword)
276 CALL keyword_release(keyword)
277
278 CALL keyword_create(keyword, __location__, name="STATES", &
279 description="Which states to localize, LUMO up to now only available in GPW", &
280 usage="STATES (HOMO|LUMO|MIXED|ALL)", &
281 enum_c_vals=s2a("OCCUPIED", "UNOCCUPIED", "MIXED", "ALL"), &
282 enum_i_vals=[do_loc_homo, do_loc_lumo, do_loc_mixed, do_loc_both], &
283 default_i_val=do_loc_homo)
284 CALL section_add_keyword(section, keyword)
285 CALL keyword_release(keyword)
286
287 CALL keyword_create( &
288 keyword, __location__, &
289 name="ENERGY_RANGE", &
290 description="Select the orbitals to be localized within the given energy range."// &
291 " This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are"// &
292 " lower and higher boundaries of the energy range.", &
293 usage="ENERGY_RANGE lower_bound {real}, higher_bound {real}", &
294 repeats=.false., &
295 n_var=2, default_r_vals=[0._dp, 0._dp], unit_str='eV', &
296 type_of_var=real_t)
297 CALL section_add_keyword(section, keyword)
298 CALL keyword_release(keyword)
299
300 NULLIFY (print_section)
301 CALL section_create(print_section, __location__, name="PRINT", &
302 description="Collects all printing options related to the Wannier centers and "// &
303 "properties computed with Wannier centers.", &
304 n_keywords=0, n_subsections=1, repeats=.false.)
305 NULLIFY (print_key)
306 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
307 description="Controls the printing basic info about the method", &
308 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
309 CALL section_add_subsection(print_section, print_key)
310 CALL section_release(print_key)
311 ! Add printing of wannier infos
312 CALL print_wanniers(print_section)
313 NULLIFY (subsection)
314 ! Total Dipoles with wannier
315 CALL create_dipoles_section(subsection, "TOTAL_DIPOLE", debug_print_level + 1)
316 CALL section_add_subsection(print_section, subsection)
317 CALL section_release(subsection)
318 ! Molecular Dipoles with wannier
319 CALL create_dipoles_section(subsection, "MOLECULAR_DIPOLES", debug_print_level + 1)
320 CALL section_add_subsection(print_section, subsection)
321 CALL section_release(subsection)
322 ! Molecular Mulipole Moments with wannier
323 CALL cp_print_key_section_create(subsection, __location__, name="MOLECULAR_MOMENTS", &
324 description="Section controlling the calculation of molecular multipole moments.", &
325 print_level=debug_print_level + 1, filename="__STD_OUT__")
326 CALL keyword_create(keyword, __location__, name="ORDER", &
327 description="Maximum order of mulitpoles to be calculated.", &
328 usage="ORDER {integer}", default_i_val=2, type_of_var=integer_t)
329 CALL section_add_keyword(subsection, keyword)
330 CALL keyword_release(keyword)
331 !
332 CALL section_add_subsection(print_section, subsection)
333 CALL section_release(subsection)
334 !
335 CALL cp_print_key_section_create(subsection, __location__, name="LOCALIZED_MOMENTS", &
336 description="Section controlling the calculation of "// &
337 "localized moments", &
338 print_level=debug_print_level + 1, filename="__STD_OUT__")
339 !
340 CALL keyword_create(keyword, __location__, &
341 name="MAX_MOMENT", &
342 description="Maximum moment to be calculated.", &
343 usage="MAX_MOMENT {integer}", &
344 repeats=.false., &
345 n_var=1, &
346 type_of_var=integer_t, &
347 default_i_val=1)
348 CALL section_add_keyword(subsection, keyword)
349 CALL keyword_release(keyword)
350 !
351 CALL keyword_create(keyword, __location__, &
352 name="MAGNETIC", &
353 description="Calculate also magnetic moments.", &
354 usage="MAGNETIC .TRUE.", &
355 repeats=.false., &
356 n_var=1, &
357 default_l_val=.false., &
358 lone_keyword_l_val=.true.)
359 CALL section_add_keyword(subsection, keyword)
360 CALL keyword_release(keyword)
361 !
362 CALL keyword_create(keyword, __location__, &
363 name="VEL_REPRS", &
364 description="Calculate expectation values of the el. multipole "// &
365 "moments in their velocity representation during RTP. Implemented up "// &
366 "to el. quadrupole moment.", &
367 usage="VEL_REPRS .TRUE.", &
368 repeats=.false., &
369 n_var=1, &
370 default_l_val=.false., &
371 lone_keyword_l_val=.true.)
372 CALL section_add_keyword(subsection, keyword)
373 CALL keyword_release(keyword)
374 !
375 CALL keyword_create(keyword, __location__, &
376 name="COM_NL", &
377 description="Include non local commutator for velocity "// &
378 "representations. Necessary for origin independent results.", &
379 usage="COM_NL .TRUE.", &
380 repeats=.false., &
381 n_var=1, &
382 default_l_val=.false., &
383 lone_keyword_l_val=.true.)
384 CALL section_add_keyword(subsection, keyword)
385 CALL keyword_release(keyword)
386 !
387 CALL section_add_subsection(print_section, subsection)
388 CALL section_release(subsection)
389 ! Molecular States with wannier
390 CALL create_molecular_states_section(subsection)
391 CALL section_add_subsection(print_section, subsection)
392 CALL section_release(subsection)
393 ! Wannier States with wannier
394 CALL create_wannier_states_section(subsection)
395 CALL section_add_subsection(print_section, subsection)
396 CALL section_release(subsection)
397 !
398 CALL section_add_subsection(section, print_section)
399 CALL section_release(print_section)
400
401 END SUBROUTINE create_localize_section
402
403! **************************************************************************************************
404!> \brief Controls the printing of the basic info coming from the LOCALIZE
405!> section
406!> \param section ...
407!> \author teo
408! **************************************************************************************************
409 SUBROUTINE print_wanniers(section)
410 TYPE(section_type), POINTER :: section
411
412 TYPE(keyword_type), POINTER :: keyword
413 TYPE(section_type), POINTER :: print_key
414
415 cpassert(ASSOCIATED(section))
416 NULLIFY (print_key, keyword)
417 CALL cp_print_key_section_create(print_key, __location__, "WANNIER_CUBES", &
418 description="Controls the printing of the wannier functions ", &
419 print_level=high_print_level, add_last=add_last_numeric, filename="")
420 CALL keyword_create(keyword, __location__, name="stride", &
421 description="The stride (X,Y,Z) used to write the cube file "// &
422 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
423 " 1 number valid for all components.", &
424 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
425 CALL section_add_keyword(print_key, keyword)
426 CALL keyword_release(keyword)
427
428 CALL keyword_create(keyword, __location__, name="DENSITY", &
429 description="Controls the printing of the Wannier function "// &
430 "electronic densities", &
431 default_l_val=.false., lone_keyword_l_val=.true.)
432 CALL section_add_keyword(print_key, keyword)
433 CALL keyword_release(keyword)
434
435 CALL keyword_create(keyword, __location__, name="CUBES_LU_BOUNDS", &
436 variants=["CUBES_LU"], &
437 description="The lower and upper index of the states to be printed as cube", &
438 usage="CUBES_LU_BOUNDS integer integer", &
439 n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
440 CALL section_add_keyword(print_key, keyword)
441 CALL keyword_release(keyword)
442
443 CALL keyword_create(keyword, __location__, name="CUBES_LIST", &
444 description="Indexes of the states to be printed as cube files"// &
445 " This keyword can be repeated several times"// &
446 " (useful if you have to specify many indexes).", &
447 usage="CUBES_LIST 1 2", &
448 n_var=-1, type_of_var=integer_t, repeats=.true.)
449 CALL section_add_keyword(print_key, keyword)
450 CALL keyword_release(keyword)
451 CALL keyword_create(keyword, __location__, name="APPEND", &
452 description="append the cube files when they already exist", &
453 default_l_val=.false., lone_keyword_l_val=.true.)
454 CALL section_add_keyword(print_key, keyword)
455 CALL keyword_release(keyword)
456
457 CALL section_add_subsection(section, print_key)
458 CALL section_release(print_key)
459
460 NULLIFY (print_key)
461 CALL cp_print_key_section_create(print_key, __location__, "WANNIER_CENTERS", &
462 description="Controls the printing of the wannier functions", &
463 print_level=high_print_level, add_last=add_last_numeric, filename="", &
464 unit_str="angstrom")
465
466 CALL keyword_create(keyword, __location__, name="IONS+CENTERS", &
467 description="prints out the wannier centers together with the particles", &
468 usage="IONS+CENTERS", default_l_val=.false., &
469 lone_keyword_l_val=.true.)
470 CALL section_add_keyword(print_key, keyword)
471 CALL keyword_release(keyword)
472
473 CALL add_format_keyword(keyword, print_key, pos=.true., &
474 description="Specifies the format of the output file when IONS+CENTERS is enabled.")
475 CALL section_add_subsection(section, print_key)
476 CALL section_release(print_key)
477
478 NULLIFY (print_key)
479 CALL cp_print_key_section_create(print_key, __location__, "WANNIER_SPREADS", &
480 description="Controls the printing of the wannier functions", &
481 print_level=high_print_level, add_last=add_last_numeric, filename="")
482
483 CALL keyword_create(keyword, __location__, name="SECOND_MOMENTS", &
484 description="Prints out the upper triangular part of the position covariance matrix. "// &
485 "Default is to use a non-periodic position operator. ", &
486 usage="SECOND_MOMENTS", default_l_val=.false., &
487 lone_keyword_l_val=.true.)
488 CALL section_add_keyword(print_key, keyword)
489 CALL keyword_release(keyword)
490
491 CALL keyword_create(keyword, __location__, name="PERIODIC", &
492 description="For the covariance matrix, use the periodic position operator."// &
493 " Requires setting LMAXN1 in QS section to 6 or higher.", &
494 usage="PERIODIC", default_l_val=.false., &
495 lone_keyword_l_val=.true.)
496 CALL section_add_keyword(print_key, keyword)
497 CALL keyword_release(keyword)
498
499 CALL section_add_subsection(section, print_key)
500 CALL section_release(print_key)
501
502 NULLIFY (print_key)
503 CALL cp_print_key_section_create(print_key, __location__, "LOC_RESTART", &
504 description="Controls the printing of restart file for localized MOS", &
505 print_level=high_print_level, add_last=add_last_numeric, filename="")
506 CALL section_add_subsection(section, print_key)
507 CALL section_release(print_key)
508
509 END SUBROUTINE print_wanniers
510
511! **************************************************************************************************
512!> \brief creates the input section for the molecular states
513!> \param print_key ...
514!> \author teo
515! **************************************************************************************************
516 SUBROUTINE create_molecular_states_section(print_key)
517 TYPE(section_type), POINTER :: print_key
518
519 TYPE(keyword_type), POINTER :: keyword
520 TYPE(section_type), POINTER :: print_key2
521
522 cpassert(.NOT. ASSOCIATED(print_key))
523 NULLIFY (print_key2, keyword)
524 CALL cp_print_key_section_create(print_key, __location__, "MOLECULAR_STATES", &
525 description="Controls printing of molecular states ", &
526 print_level=high_print_level, filename=" ", citations=[hunt2003])
527
528 CALL keyword_create( &
529 keyword, __location__, name="CUBE_EVAL_RANGE", &
530 description="only write cubes if the energies of the corresponding molecular states lie in the given interval. "// &
531 "Default is all states.", &
532 usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
533 CALL section_add_keyword(print_key, keyword)
534 CALL keyword_release(keyword)
535
536 CALL keyword_create(keyword, __location__, name="MARK_STATES", &
537 description="Can be used to mark given molecular states."// &
538 " Sets a mark to both, occupied and unoccupied states. "// &
539 "Occupied states are counted beginning with HOMO=1, "// &
540 "unoccupied states are counted beginning with LUMO=1, "// &
541 "This is only meaningful in combination with WFN_MIX. "// &
542 "First integer specifies the molecule, second integer specifies the state.", &
543 usage="MARK_STATES integer integer", &
544 n_var=2, default_i_vals=[-1, -1], type_of_var=integer_t, repeats=.true.)
545 CALL section_add_keyword(print_key, keyword)
546 CALL keyword_release(keyword)
547
548 CALL cp_print_key_section_create(print_key2, __location__, "cubes", &
549 description="Controls the printing of cube files", &
550 print_level=high_print_level, filename="")
551 CALL keyword_create(keyword, __location__, name="stride", &
552 description="The stride (X,Y,Z) used to write the cube file "// &
553 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
554 " 1 number valid for all components.", &
555 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
556 CALL section_add_keyword(print_key2, keyword)
557 CALL keyword_release(keyword)
558 CALL section_add_subsection(print_key, print_key2)
559 CALL section_release(print_key2)
560 END SUBROUTINE create_molecular_states_section
561
562! **************************************************************************************************
563!> \brief ...
564!> \param print_key ...
565! **************************************************************************************************
566 SUBROUTINE create_wannier_states_section(print_key)
567 TYPE(section_type), POINTER :: print_key
568
569 TYPE(keyword_type), POINTER :: keyword
570 TYPE(section_type), POINTER :: print_key2
571
572 cpassert(.NOT. ASSOCIATED(print_key))
573 NULLIFY (print_key2, keyword)
574 CALL cp_print_key_section_create(print_key, __location__, "WANNIER_STATES", &
575 description="Controls printing of Wannier states ", &
576 print_level=high_print_level, filename=" ")
577
578 CALL keyword_create( &
579 keyword, __location__, name="CUBE_EVAL_RANGE", &
580 description="only write cubes if the energies of the corresponding molecular states lie in the given interval. "// &
581 "Default is all states.", &
582 usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
583 CALL section_add_keyword(print_key, keyword)
584 CALL keyword_release(keyword)
585
586 CALL keyword_create(keyword, __location__, name="MARK_STATES", &
587 description="Can be used to mark given molecular states."// &
588 " Sets a mark to both, occupied and unoccupied states. "// &
589 "Occupied states are counted beginning with HOMO=1, "// &
590 "unoccupied states are counted beginning with LUMO=1, "// &
591 "This is only meaningful in combination with WFN_MIX. "// &
592 "First integer specifies the molecule, second integer specifies the state.", &
593 usage="MARK_STATES integer integer", &
594 n_var=2, default_i_vals=[-1, -1], type_of_var=integer_t, repeats=.true.)
595 CALL section_add_keyword(print_key, keyword)
596 CALL keyword_release(keyword)
597
598 CALL keyword_create(keyword, __location__, name="CARTESIAN", &
599 description="Print the Wannier states in the Cartesian basis instead of the default spherical basis.", &
600 default_l_val=.false., lone_keyword_l_val=.true.)
601 CALL section_add_keyword(print_key, keyword)
602 CALL keyword_release(keyword)
603
604 CALL cp_print_key_section_create(print_key2, __location__, "cubes", &
605 description="Controls the printing of cube files", &
606 print_level=high_print_level, filename="")
607 CALL keyword_create(keyword, __location__, name="stride", &
608 description="The stride (X,Y,Z) used to write the cube file "// &
609 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
610 " 1 number valid for all components.", &
611 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
612 CALL section_add_keyword(print_key2, keyword)
613 CALL keyword_release(keyword)
614 CALL section_add_subsection(print_key, print_key2)
615 CALL section_release(print_key2)
616 END SUBROUTINE create_wannier_states_section
617
618END MODULE input_cp2k_loc
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::hunt2003
integer, save, public hunt2003
Definition bibliography.F:36
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::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
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::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::op_loc_pipek
integer, parameter, public op_loc_pipek
Definition input_constants.F:480
input_constants::do_loc_jacobi
integer, parameter, public do_loc_jacobi
Definition input_constants.F:464
input_constants::do_loc_l1_norm_sd
integer, parameter, public do_loc_l1_norm_sd
Definition input_constants.F:464
input_constants::do_loc_mixed
integer, parameter, public do_loc_mixed
Definition input_constants.F:493
input_constants::do_loc_cpo_space_nmo
integer, parameter, public do_loc_cpo_space_nmo
Definition input_constants.F:477
input_constants::do_loc_none
integer, parameter, public do_loc_none
Definition input_constants.F:464
input_constants::do_loc_scdm
integer, parameter, public do_loc_scdm
Definition input_constants.F:464
input_constants::op_loc_berry
integer, parameter, public op_loc_berry
Definition input_constants.F:480
input_constants::do_loc_crazy
integer, parameter, public do_loc_crazy
Definition input_constants.F:464
input_constants::do_loc_cs
integer, parameter, public do_loc_cs
Definition input_constants.F:464
input_constants::do_loc_gapo
integer, parameter, public do_loc_gapo
Definition input_constants.F:464
input_constants::op_loc_boys
integer, parameter, public op_loc_boys
Definition input_constants.F:480
input_constants::do_loc_cpo_random
integer, parameter, public do_loc_cpo_random
Definition input_constants.F:473
input_constants::do_loc_lumo
integer, parameter, public do_loc_lumo
Definition input_constants.F:493
input_constants::do_loc_min
integer, parameter, public do_loc_min
Definition input_constants.F:480
input_constants::do_loc_cpo_restart
integer, parameter, public do_loc_cpo_restart
Definition input_constants.F:473
input_constants::do_loc_homo
integer, parameter, public do_loc_homo
Definition input_constants.F:493
input_constants::do_loc_cpo_space_wan
integer, parameter, public do_loc_cpo_space_wan
Definition input_constants.F:477
input_constants::do_loc_max
integer, parameter, public do_loc_max
Definition input_constants.F:480
input_constants::do_loc_direct
integer, parameter, public do_loc_direct
Definition input_constants.F:464
input_constants::do_loc_cpo_atomic
integer, parameter, public do_loc_cpo_atomic
Definition input_constants.F:473
input_constants::do_loc_both
integer, parameter, public do_loc_both
Definition input_constants.F:493
input_cp2k_loc
Definition input_cp2k_loc.F:7
input_cp2k_loc::create_localize_section
subroutine, public create_localize_section(section)
parameters fo the localization of wavefunctions
Definition input_cp2k_loc.F:53
input_cp2k_loc::print_wanniers
subroutine, public print_wanniers(section)
Controls the printing of the basic info coming from the LOCALIZE section.
Definition input_cp2k_loc.F:410
input_cp2k_mm
creates the mm section of the input
Definition input_cp2k_mm.F:16
input_cp2k_mm::create_dipoles_section
subroutine, public create_dipoles_section(print_key, label, print_level)
creates the input section for the qs part
Definition input_cp2k_mm.F:2870
input_cp2k_motion_print
Definition input_cp2k_motion_print.F:13
input_cp2k_motion_print::add_format_keyword
subroutine, public add_format_keyword(keyword, section, pos, description)
creates the FORMAT keyword
Definition input_cp2k_motion_print.F:308
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::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_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