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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 2000-2025 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_direct, do_loc_gapo, &
17 do_loc_homo, do_loc_jacobi, do_loc_l1_norm_sd, do_loc_lumo, do_loc_max, do_loc_min, &
18 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( &
107 keyword, __location__, name="EPS_OCCUPATION", &
108 description="Tolerance in the occupation number to select only fully occupied orbitals for the rotation", &
109 usage="EPS_OCCUPATION 1.E-5", default_r_val=1.0e-8_dp)
110 CALL section_add_keyword(section, keyword)
111 CALL keyword_release(keyword)
112
113 CALL keyword_create(keyword, __location__, name="OUT_ITER_EACH", &
114 description="Every how many iterations of the localization algorithm "// &
115 "(Jacobi) the tolerance value is printed out", &
116 usage="OUT_ITER_EACH 100", default_i_val=100)
117 CALL section_add_keyword(section, keyword)
118 CALL keyword_release(keyword)
119
120 CALL keyword_create(keyword, __location__, name="EPS_LOCALIZATION", &
121 description="Tolerance used in the convergence criterion of the localization methods.", &
122 usage="EPS_LOCALIZATION 1.0E-2", default_r_val=1.0e-4_dp)
123 CALL section_add_keyword(section, keyword)
124 CALL keyword_release(keyword)
125
126 CALL keyword_create(keyword, __location__, name="MIN_OR_MAX", &
127 description="Requires the maximization of the spread of the wfn", &
128 usage="MIN_OR_MAX (SPREADMIN|SPREADMAX)", &
129 enum_c_vals=(/"SPREADMIN", "SPREADMAX"/), &
130 enum_i_vals=(/do_loc_min, do_loc_max/), &
131 default_i_val=do_loc_min)
132 CALL section_add_keyword(section, keyword)
133 CALL keyword_release(keyword)
134
135 CALL keyword_create( &
136 keyword, __location__, name="METHOD", &
137 description="Method of optimization if any", &
138 usage="METHOD (JACOBI|CRAZY|DIRECT|GAPO|L1SD|SCDM|NONE)", &
139 enum_c_vals=s2a("NONE", "JACOBI", "CRAZY", "GAPO", "L1SD", "DIRECT", "SCDM"), &
140 enum_i_vals=(/do_loc_none, &
141 do_loc_jacobi, &
142 do_loc_crazy, &
143 do_loc_gapo, &
144 do_loc_l1_norm_sd, &
145 do_loc_direct, do_loc_scdm/), &
146 enum_desc=s2a("No localization is applied", &
147 "Using 2 x 2 rotations of the orbitals, slow but robust", &
148 "A new fast method is applied, might be slightly less robust than jacobi, but usually much faster", &
149 "Gradient ascent for partially occupied wannier functions", &
150 "Steepest descent minimization of an approximate l1 norm", &
151 "Using a direct minimisation approacha", "Use QR factorization"), &
152 default_i_val=do_loc_jacobi)
153 CALL section_add_keyword(section, keyword)
154 CALL keyword_release(keyword)
155
156 CALL keyword_create(keyword, __location__, name="CPO_GUESS", &
157 description="Initial guess for coefficients if METHOD GAPO is used", &
158 usage="CPO_GUESS (ATOMIC|RESTART|RANDOM)", &
159 enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM"), &
160 enum_i_vals=(/do_loc_cpo_atomic, do_loc_cpo_restart, do_loc_cpo_random/), &
161 default_i_val=do_loc_cpo_atomic)
162 CALL section_add_keyword(section, keyword)
163 CALL keyword_release(keyword)
164
165 CALL keyword_create(keyword, __location__, name="CPO_GUESS_SPACE", &
166 description="Orbital space from which initial guess for coefficients is determined "// &
167 "if METHOD GAPO and CPO_GUESS ATOMIC are employed", &
168 usage="CPO_GUESS_SPACE (WAN|ALL)", &
169 enum_c_vals=s2a("WAN", "ALL"), &
170 enum_i_vals=(/do_loc_cpo_space_wan, do_loc_cpo_space_nmo/), &
171 default_i_val=do_loc_cpo_space_wan)
172 CALL section_add_keyword(section, keyword)
173 CALL keyword_release(keyword)
174
175 CALL keyword_create(keyword, __location__, name="CG_PO", &
176 description="Use conjugate gradient in conjunction with METHOD GAPO. If FALSE, "// &
177 "steepest descent is used instead.", &
178 usage="CG_PO", default_l_val=.true., &
179 lone_keyword_l_val=.true.)
180 CALL section_add_keyword(section, keyword)
181 CALL keyword_release(keyword)
182
183 CALL keyword_create(keyword, __location__, name="JACOBI_FALLBACK", &
184 description="Use Jacobi method in case no convergence was achieved"// &
185 " by using the crazy rotations method.", &
186 usage="JACOBI_FALLBACK", default_l_val=.true., &
187 lone_keyword_l_val=.true.)
188 CALL section_add_keyword(section, keyword)
189 CALL keyword_release(keyword)
190
191 CALL keyword_create(keyword, __location__, name="JACOBI_REFINEMENT", &
192 description="Use Jacobi method to refine the localisation obtained by SCDM", &
193 usage="JACOBI_REFINEMENT", default_l_val=.false., &
194 lone_keyword_l_val=.true.)
195 CALL section_add_keyword(section, keyword)
196 CALL keyword_release(keyword)
197
198 CALL keyword_create(keyword, __location__, name="RESTART", &
199 description="Restart the localization from a set of orbitals"// &
200 " read from a localization restart file.", &
201 usage="RESTART", default_l_val=.false., &
202 lone_keyword_l_val=.true.)
203 CALL section_add_keyword(section, keyword)
204 CALL keyword_release(keyword)
205
206 CALL keyword_create(keyword, __location__, name="LOCHOMO_RESTART_FILE_NAME", &
207 description="File name where to read the MOS from "// &
208 "which to restart the localization procedure for occupied states", &
209 usage="LOCHOMO_RESTART_FILE_NAME <FILENAME>", &
210 type_of_var=lchar_t)
211 CALL section_add_keyword(section, keyword)
212 CALL keyword_release(keyword)
213
214 CALL keyword_create(keyword, __location__, name="LOCMIXD_RESTART_FILE_NAME", &
215 description="File name where to read the MOS from "// &
216 "which to restart the localization procedure for MIXED states", &
217 usage="LOCMIXD_RESTART_FILE_NAME <FILENAME>", &
218 type_of_var=lchar_t)
219 CALL section_add_keyword(section, keyword)
220 CALL keyword_release(keyword)
221
222 CALL keyword_create(keyword, __location__, name="LOCLUMO_RESTART_FILE_NAME", &
223 description="File name where to read the MOS from "// &
224 "which to restart the localization procedure for unoccupied states", &
225 usage="LOCLUMO_RESTART_FILE_NAME <FILENAME>", &
226 type_of_var=lchar_t)
227 CALL section_add_keyword(section, keyword)
228 CALL keyword_release(keyword)
229
230 CALL keyword_create(keyword, __location__, name="OPERATOR", &
231 description="Type of opertator which defines the spread functional", &
232 usage="OPERATOR (BERRY|BOYS|PIPEK)", &
233 enum_c_vals=s2a("BERRY", "BOYS", "PIPEK"), &
234 enum_i_vals=(/op_loc_berry, op_loc_boys, op_loc_pipek/), &
235 default_i_val=op_loc_berry)
236 CALL section_add_keyword(section, keyword)
237 CALL keyword_release(keyword)
238
239 CALL keyword_create(keyword, __location__, name="LIST", &
240 description="Indexes of the occupied wfn to be localized "// &
241 "This keyword can be repeated several times "// &
242 "(useful if you have to specify many indexes).", &
243 usage="LIST 1 2", &
244 n_var=-1, type_of_var=integer_t, repeats=.true.)
245 CALL section_add_keyword(section, keyword)
246 CALL keyword_release(keyword)
247
248 CALL keyword_create(keyword, __location__, name="LIST_UNOCCUPIED", &
249 description="Indexes of the unoccupied states to be localized, "// &
250 "up to now only valid in combination with GPW. "// &
251 "This keyword has to be present if unoccupied states should be localized. "// &
252 "This keyword can be repeated several times "// &
253 "(useful if you have to specify many indexes).", &
254 usage="LIST_UNOCCUPIED 1 2", &
255 n_var=-1, type_of_var=integer_t, repeats=.true.)
256 CALL section_add_keyword(section, keyword)
257 CALL keyword_release(keyword)
258
259 CALL keyword_create(keyword, __location__, name="NEXTRA", &
260 description="Number of orbitals above fully occupied MOs to be localized, "// &
261 "up to now only valid in combination with GPW. "// &
262 "This keyword has to be present for STATES MIXED option. "// &
263 "Otherwise, only the fully occupied MOs are localized.", &
264 usage="NEXTRA 5", default_i_val=0)
265 CALL section_add_keyword(section, keyword)
266 CALL keyword_release(keyword)
267
268 CALL keyword_create(keyword, __location__, name="STATES", &
269 description="Which states to localize, LUMO up to now only available in GPW", &
270 usage="STATES (HOMO|LUMO|MIXED|ALL)", &
271 enum_c_vals=s2a("OCCUPIED", "UNOCCUPIED", "MIXED", "ALL"), &
272 enum_i_vals=(/do_loc_homo, do_loc_lumo, do_loc_mixed, do_loc_both/), &
273 default_i_val=do_loc_homo)
274 CALL section_add_keyword(section, keyword)
275 CALL keyword_release(keyword)
276
277 CALL keyword_create( &
278 keyword, __location__, &
279 name="ENERGY_RANGE", &
280 description="Select the orbitals to be localized within the given energy range."// &
281 " This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are"// &
282 " lower and higher boundaries of the energy range.", &
283 usage="ENERGY_RANGE lower_bound {real}, higher_bound {real}", &
284 repeats=.false., &
285 n_var=2, default_r_vals=(/0._dp, 0._dp/), unit_str='eV', &
286 type_of_var=real_t)
287 CALL section_add_keyword(section, keyword)
288 CALL keyword_release(keyword)
289
290 NULLIFY (print_section)
291 CALL section_create(print_section, __location__, name="PRINT", &
292 description="Collects all printing options related to the Wannier centers and "// &
293 "properties computed with Wannier centers.", &
294 n_keywords=0, n_subsections=1, repeats=.false.)
295 NULLIFY (print_key)
296 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
297 description="Controls the printing basic info about the method", &
298 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
299 CALL section_add_subsection(print_section, print_key)
300 CALL section_release(print_key)
301 ! Add printing of wannier infos
302 CALL print_wanniers(print_section)
303 NULLIFY (subsection)
304 ! Total Dipoles with wannier
305 CALL create_dipoles_section(subsection, "TOTAL_DIPOLE", debug_print_level + 1)
306 CALL section_add_subsection(print_section, subsection)
307 CALL section_release(subsection)
308 ! Molecular Dipoles with wannier
309 CALL create_dipoles_section(subsection, "MOLECULAR_DIPOLES", debug_print_level + 1)
310 CALL section_add_subsection(print_section, subsection)
311 CALL section_release(subsection)
312 ! Molecular Mulipole Moments with wannier
313 CALL cp_print_key_section_create(subsection, __location__, name="MOLECULAR_MOMENTS", &
314 description="Section controlling the calculation of molecular multipole moments.", &
315 print_level=debug_print_level + 1, filename="__STD_OUT__")
316 CALL keyword_create(keyword, __location__, name="ORDER", &
317 description="Maximum order of mulitpoles to be calculated.", &
318 usage="ORDER {integer}", default_i_val=2, type_of_var=integer_t)
319 CALL section_add_keyword(subsection, keyword)
320 CALL keyword_release(keyword)
321 !
322 CALL section_add_subsection(print_section, subsection)
323 CALL section_release(subsection)
324 ! Molecular States with wannier
325 CALL create_molecular_states_section(subsection)
326 CALL section_add_subsection(print_section, subsection)
327 CALL section_release(subsection)
328 ! Wannier States with wannier
329 CALL create_wannier_states_section(subsection)
330 CALL section_add_subsection(print_section, subsection)
331 CALL section_release(subsection)
332 CALL section_add_subsection(section, print_section)
333 CALL section_release(print_section)
334
335 END SUBROUTINE create_localize_section
336
337! **************************************************************************************************
338!> \brief Controls the printing of the basic info coming from the LOCALIZE
339!> section
340!> \param section ...
341!> \author teo
342! **************************************************************************************************
343 SUBROUTINE print_wanniers(section)
344 TYPE(section_type), POINTER :: section
345
346 TYPE(keyword_type), POINTER :: keyword
347 TYPE(section_type), POINTER :: print_key
348
349 cpassert(ASSOCIATED(section))
350 NULLIFY (print_key, keyword)
351 CALL cp_print_key_section_create(print_key, __location__, "WANNIER_CUBES", &
352 description="Controls the printing of the wannier functions ", &
353 print_level=high_print_level, add_last=add_last_numeric, filename="")
354 CALL keyword_create(keyword, __location__, name="stride", &
355 description="The stride (X,Y,Z) used to write the cube file "// &
356 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
357 " 1 number valid for all components.", &
358 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
359 CALL section_add_keyword(print_key, keyword)
360 CALL keyword_release(keyword)
361
362 CALL keyword_create(keyword, __location__, name="CUBES_LU_BOUNDS", &
363 variants=(/"CUBES_LU"/), &
364 description="The lower and upper index of the states to be printed as cube", &
365 usage="CUBES_LU_BOUNDS integer integer", &
366 n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
367 CALL section_add_keyword(print_key, keyword)
368 CALL keyword_release(keyword)
369
370 CALL keyword_create(keyword, __location__, name="CUBES_LIST", &
371 description="Indexes of the states to be printed as cube files"// &
372 " This keyword can be repeated several times"// &
373 " (useful if you have to specify many indexes).", &
374 usage="CUBES_LIST 1 2", &
375 n_var=-1, type_of_var=integer_t, repeats=.true.)
376 CALL section_add_keyword(print_key, keyword)
377 CALL keyword_release(keyword)
378 CALL keyword_create(keyword, __location__, name="APPEND", &
379 description="append the cube files when they already exist", &
380 default_l_val=.false., lone_keyword_l_val=.true.)
381 CALL section_add_keyword(print_key, keyword)
382 CALL keyword_release(keyword)
383
384 CALL section_add_subsection(section, print_key)
385 CALL section_release(print_key)
386
387 NULLIFY (print_key)
388 CALL cp_print_key_section_create(print_key, __location__, "WANNIER_CENTERS", &
389 description="Controls the printing of the wannier functions", &
390 print_level=high_print_level, add_last=add_last_numeric, filename="", &
391 unit_str="angstrom")
392
393 CALL keyword_create(keyword, __location__, name="IONS+CENTERS", &
394 description="prints out the wannier centers together with the particles", &
395 usage="IONS+CENTERS", default_l_val=.false., &
396 lone_keyword_l_val=.true.)
397 CALL section_add_keyword(print_key, keyword)
398 CALL keyword_release(keyword)
399
400 CALL add_format_keyword(keyword, print_key, pos=.true., &
401 description="Specifies the format of the output file when IONS+CENTERS is enabled.")
402 CALL section_add_subsection(section, print_key)
403 CALL section_release(print_key)
404
405 NULLIFY (print_key)
406 CALL cp_print_key_section_create(print_key, __location__, "WANNIER_SPREADS", &
407 description="Controls the printing of the wannier functions", &
408 print_level=high_print_level, add_last=add_last_numeric, filename="")
409
410 CALL keyword_create(keyword, __location__, name="SECOND_MOMENTS", &
411 description="Prints out the upper triangular part of the position covariance matrix. "// &
412 "Default is to use a non-periodic position operator. ", &
413 usage="SECOND_MOMENTS", default_l_val=.false., &
414 lone_keyword_l_val=.true.)
415 CALL section_add_keyword(print_key, keyword)
416 CALL keyword_release(keyword)
417
418 CALL keyword_create(keyword, __location__, name="PERIODIC", &
419 description="For the covariance matrix, use the periodic position operator."// &
420 " Requires setting LMAXN1 in QS section to 6 or higher.", &
421 usage="PERIODIC", default_l_val=.false., &
422 lone_keyword_l_val=.true.)
423 CALL section_add_keyword(print_key, keyword)
424 CALL keyword_release(keyword)
425
426 CALL section_add_subsection(section, print_key)
427 CALL section_release(print_key)
428
429 NULLIFY (print_key)
430 CALL cp_print_key_section_create(print_key, __location__, "LOC_RESTART", &
431 description="Controls the printing of restart file for localized MOS", &
432 print_level=high_print_level, add_last=add_last_numeric, filename="")
433 CALL section_add_subsection(section, print_key)
434 CALL section_release(print_key)
435
436 END SUBROUTINE print_wanniers
437
438! **************************************************************************************************
439!> \brief creates the input section for the molecular states
440!> \param print_key ...
441!> \author teo
442! **************************************************************************************************
443 SUBROUTINE create_molecular_states_section(print_key)
444 TYPE(section_type), POINTER :: print_key
445
446 TYPE(keyword_type), POINTER :: keyword
447 TYPE(section_type), POINTER :: print_key2
448
449 cpassert(.NOT. ASSOCIATED(print_key))
450 NULLIFY (print_key2, keyword)
451 CALL cp_print_key_section_create(print_key, __location__, "MOLECULAR_STATES", &
452 description="Controls printing of molecular states ", &
453 print_level=high_print_level, filename=" ", citations=(/hunt2003/))
454
455 CALL keyword_create( &
456 keyword, __location__, name="CUBE_EVAL_RANGE", &
457 description="only write cubes if the energies of the corresponding molecular states lie in the given interval. "// &
458 "Default is all states.", &
459 usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
460 CALL section_add_keyword(print_key, keyword)
461 CALL keyword_release(keyword)
462
463 CALL keyword_create(keyword, __location__, name="MARK_STATES", &
464 description="Can be used to mark given molecular states."// &
465 " Sets a mark to both, occupied and unoccupied states. "// &
466 "Occupied states are counted beginning with HOMO=1, "// &
467 "unoccupied states are counted beginning with LUMO=1, "// &
468 "This is only meaningful in combination with WFN_MIX. "// &
469 "First integer specifies the molecule, second integer specifies the state.", &
470 usage="MARK_STATES integer integer", &
471 n_var=2, default_i_vals=(/-1, -1/), type_of_var=integer_t, repeats=.true.)
472 CALL section_add_keyword(print_key, keyword)
473 CALL keyword_release(keyword)
474
475 CALL cp_print_key_section_create(print_key2, __location__, "cubes", &
476 description="Controls the printing of cube files", &
477 print_level=high_print_level, filename="")
478 CALL keyword_create(keyword, __location__, name="stride", &
479 description="The stride (X,Y,Z) used to write the cube file "// &
480 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
481 " 1 number valid for all components.", &
482 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
483 CALL section_add_keyword(print_key2, keyword)
484 CALL keyword_release(keyword)
485 CALL section_add_subsection(print_key, print_key2)
486 CALL section_release(print_key2)
487 END SUBROUTINE create_molecular_states_section
488
489! **************************************************************************************************
490!> \brief ...
491!> \param print_key ...
492! **************************************************************************************************
493 SUBROUTINE create_wannier_states_section(print_key)
494 TYPE(section_type), POINTER :: print_key
495
496 TYPE(keyword_type), POINTER :: keyword
497 TYPE(section_type), POINTER :: print_key2
498
499 cpassert(.NOT. ASSOCIATED(print_key))
500 NULLIFY (print_key2, keyword)
501 CALL cp_print_key_section_create(print_key, __location__, "WANNIER_STATES", &
502 description="Controls printing of Wannier states ", &
503 print_level=high_print_level, filename=" ")
504
505 CALL keyword_create( &
506 keyword, __location__, name="CUBE_EVAL_RANGE", &
507 description="only write cubes if the energies of the corresponding molecular states lie in the given interval. "// &
508 "Default is all states.", &
509 usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
510 CALL section_add_keyword(print_key, keyword)
511 CALL keyword_release(keyword)
512
513 CALL keyword_create(keyword, __location__, name="MARK_STATES", &
514 description="Can be used to mark given molecular states."// &
515 " Sets a mark to both, occupied and unoccupied states. "// &
516 "Occupied states are counted beginning with HOMO=1, "// &
517 "unoccupied states are counted beginning with LUMO=1, "// &
518 "This is only meaningful in combination with WFN_MIX. "// &
519 "First integer specifies the molecule, second integer specifies the state.", &
520 usage="MARK_STATES integer integer", &
521 n_var=2, default_i_vals=(/-1, -1/), type_of_var=integer_t, repeats=.true.)
522 CALL section_add_keyword(print_key, keyword)
523 CALL keyword_release(keyword)
524
525 CALL keyword_create(keyword, __location__, name="CARTESIAN", &
526 description="Print the Wannier states in the Cartesian basis instead of the default spherical basis.", &
527 default_l_val=.false., lone_keyword_l_val=.true.)
528 CALL section_add_keyword(print_key, keyword)
529 CALL keyword_release(keyword)
530
531 CALL cp_print_key_section_create(print_key2, __location__, "cubes", &
532 description="Controls the printing of cube files", &
533 print_level=high_print_level, filename="")
534 CALL keyword_create(keyword, __location__, name="stride", &
535 description="The stride (X,Y,Z) used to write the cube file "// &
536 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
537 " 1 number valid for all components.", &
538 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
539 CALL section_add_keyword(print_key2, keyword)
540 CALL keyword_release(keyword)
541 CALL section_add_subsection(print_key, print_key2)
542 CALL section_release(print_key2)
543 END SUBROUTINE create_wannier_states_section
544
545END MODULE
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:468
input_constants::do_loc_jacobi
integer, parameter, public do_loc_jacobi
Definition input_constants.F:453
input_constants::do_loc_l1_norm_sd
integer, parameter, public do_loc_l1_norm_sd
Definition input_constants.F:453
input_constants::do_loc_mixed
integer, parameter, public do_loc_mixed
Definition input_constants.F:481
input_constants::do_loc_cpo_space_nmo
integer, parameter, public do_loc_cpo_space_nmo
Definition input_constants.F:465
input_constants::do_loc_none
integer, parameter, public do_loc_none
Definition input_constants.F:453
input_constants::do_loc_scdm
integer, parameter, public do_loc_scdm
Definition input_constants.F:453
input_constants::op_loc_berry
integer, parameter, public op_loc_berry
Definition input_constants.F:468
input_constants::do_loc_crazy
integer, parameter, public do_loc_crazy
Definition input_constants.F:453
input_constants::do_loc_gapo
integer, parameter, public do_loc_gapo
Definition input_constants.F:453
input_constants::op_loc_boys
integer, parameter, public op_loc_boys
Definition input_constants.F:468
input_constants::do_loc_cpo_random
integer, parameter, public do_loc_cpo_random
Definition input_constants.F:461
input_constants::do_loc_lumo
integer, parameter, public do_loc_lumo
Definition input_constants.F:481
input_constants::do_loc_min
integer, parameter, public do_loc_min
Definition input_constants.F:468
input_constants::do_loc_cpo_restart
integer, parameter, public do_loc_cpo_restart
Definition input_constants.F:461
input_constants::do_loc_homo
integer, parameter, public do_loc_homo
Definition input_constants.F:481
input_constants::do_loc_cpo_space_wan
integer, parameter, public do_loc_cpo_space_wan
Definition input_constants.F:465
input_constants::do_loc_max
integer, parameter, public do_loc_max
Definition input_constants.F:468
input_constants::do_loc_direct
integer, parameter, public do_loc_direct
Definition input_constants.F:453
input_constants::do_loc_cpo_atomic
integer, parameter, public do_loc_cpo_atomic
Definition input_constants.F:461
input_constants::do_loc_both
integer, parameter, public do_loc_both
Definition input_constants.F:481
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:344
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:2967
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:265
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:439
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:155
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:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102