Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 : MODULE 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 :
43 : CONTAINS
44 :
45 : ! **************************************************************************************************
46 : !> \brief parameters fo the localization of wavefunctions
47 : !> \param section ...
48 : !> \par History
49 : !> 03.2005 created [MI]
50 : ! **************************************************************************************************
51 :
52 41162 : 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 41162 : CPASSERT(.NOT. ASSOCIATED(section))
60 :
61 41162 : 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 41162 : 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 41162 : usage="&LOCALIZE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
70 41162 : CALL section_add_keyword(section, keyword)
71 41162 : 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 41162 : usage="MAX_ITER 2000", default_i_val=10000)
76 41162 : CALL section_add_keyword(section, keyword)
77 41162 : 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 41162 : usage="MAX_CRAZY_ANGLE 0.1", unit_str="rad", default_r_val=0.2_dp)
83 41162 : CALL section_add_keyword(section, keyword)
84 41162 : CALL keyword_release(keyword)
85 :
86 : CALL keyword_create(keyword, __LOCATION__, name="CRAZY_SCALE", &
87 : description="scale angles", &
88 41162 : usage="CRAZY_SCALE 0.9", default_r_val=1.0_dp)
89 41162 : CALL section_add_keyword(section, keyword)
90 41162 : 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 41162 : usage="CRAZY_USE_DIAG ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
95 41162 : CALL section_add_keyword(section, keyword)
96 41162 : 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 41162 : usage="USE_HISTORY ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
103 41162 : CALL section_add_keyword(section, keyword)
104 41162 : CALL keyword_release(keyword)
105 :
106 : CALL keyword_create(keyword, __LOCATION__, name="EACH", &
107 : description="localize each n steps", &
108 41162 : default_i_val=1)
109 41162 : CALL section_add_keyword(section, keyword)
110 41162 : 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 41162 : usage="EPS_OCCUPATION 1.E-5", default_r_val=1.0E-8_dp)
116 41162 : CALL section_add_keyword(section, keyword)
117 41162 : 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 41162 : usage="OUT_ITER_EACH 100", default_i_val=100)
123 41162 : CALL section_add_keyword(section, keyword)
124 41162 : 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 41162 : usage="EPS_LOCALIZATION 1.0E-2", default_r_val=1.0E-4_dp)
129 41162 : CALL section_add_keyword(section, keyword)
130 41162 : 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 123486 : default_i_val=do_loc_min)
138 41162 : CALL section_add_keyword(section, keyword)
139 41162 : 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 41162 : default_i_val=do_loc_jacobi)
163 41162 : CALL section_add_keyword(section, keyword)
164 41162 : 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 41162 : default_i_val=do_loc_cpo_atomic)
172 41162 : CALL section_add_keyword(section, keyword)
173 41162 : 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 41162 : default_i_val=do_loc_cpo_space_wan)
182 41162 : CALL section_add_keyword(section, keyword)
183 41162 : 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 41162 : lone_keyword_l_val=.TRUE.)
190 41162 : CALL section_add_keyword(section, keyword)
191 41162 : 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 41162 : lone_keyword_l_val=.TRUE.)
198 41162 : CALL section_add_keyword(section, keyword)
199 41162 : 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 41162 : lone_keyword_l_val=.TRUE.)
205 41162 : CALL section_add_keyword(section, keyword)
206 41162 : 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 41162 : lone_keyword_l_val=.TRUE.)
213 41162 : CALL section_add_keyword(section, keyword)
214 41162 : 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 41162 : type_of_var=lchar_t)
221 41162 : CALL section_add_keyword(section, keyword)
222 41162 : 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 41162 : type_of_var=lchar_t)
229 41162 : CALL section_add_keyword(section, keyword)
230 41162 : 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 41162 : type_of_var=lchar_t)
237 41162 : CALL section_add_keyword(section, keyword)
238 41162 : 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 41162 : default_i_val=op_loc_berry)
246 41162 : CALL section_add_keyword(section, keyword)
247 41162 : 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 41162 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
255 41162 : CALL section_add_keyword(section, keyword)
256 41162 : 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 41162 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
266 41162 : CALL section_add_keyword(section, keyword)
267 41162 : 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 41162 : usage="NEXTRA 5", default_i_val=0)
275 41162 : CALL section_add_keyword(section, keyword)
276 41162 : 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 41162 : default_i_val=do_loc_homo)
284 41162 : CALL section_add_keyword(section, keyword)
285 41162 : 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 41162 : type_of_var=real_t)
297 41162 : CALL section_add_keyword(section, keyword)
298 41162 : CALL keyword_release(keyword)
299 :
300 41162 : 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 41162 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
305 41162 : 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 41162 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
309 41162 : CALL section_add_subsection(print_section, print_key)
310 41162 : CALL section_release(print_key)
311 : ! Add printing of wannier infos
312 41162 : CALL print_wanniers(print_section)
313 41162 : NULLIFY (subsection)
314 : ! Total Dipoles with wannier
315 41162 : CALL create_dipoles_section(subsection, "TOTAL_DIPOLE", debug_print_level + 1)
316 41162 : CALL section_add_subsection(print_section, subsection)
317 41162 : CALL section_release(subsection)
318 : ! Molecular Dipoles with wannier
319 41162 : CALL create_dipoles_section(subsection, "MOLECULAR_DIPOLES", debug_print_level + 1)
320 41162 : CALL section_add_subsection(print_section, subsection)
321 41162 : 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 41162 : 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 41162 : usage="ORDER {integer}", default_i_val=2, type_of_var=integer_t)
329 41162 : CALL section_add_keyword(subsection, keyword)
330 41162 : CALL keyword_release(keyword)
331 : !
332 41162 : CALL section_add_subsection(print_section, subsection)
333 41162 : 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 41162 : 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 41162 : default_i_val=1)
348 41162 : CALL section_add_keyword(subsection, keyword)
349 41162 : 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 41162 : lone_keyword_l_val=.TRUE.)
359 41162 : CALL section_add_keyword(subsection, keyword)
360 41162 : 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 41162 : lone_keyword_l_val=.TRUE.)
372 41162 : CALL section_add_keyword(subsection, keyword)
373 41162 : 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 41162 : lone_keyword_l_val=.TRUE.)
384 41162 : CALL section_add_keyword(subsection, keyword)
385 41162 : CALL keyword_release(keyword)
386 : !
387 41162 : CALL section_add_subsection(print_section, subsection)
388 41162 : CALL section_release(subsection)
389 : ! Molecular States with wannier
390 41162 : CALL create_molecular_states_section(subsection)
391 41162 : CALL section_add_subsection(print_section, subsection)
392 41162 : CALL section_release(subsection)
393 : ! Wannier States with wannier
394 41162 : CALL create_wannier_states_section(subsection)
395 41162 : CALL section_add_subsection(print_section, subsection)
396 41162 : CALL section_release(subsection)
397 : !
398 41162 : CALL section_add_subsection(section, print_section)
399 41162 : CALL section_release(print_section)
400 :
401 41162 : 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 51440 : 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 51440 : CPASSERT(ASSOCIATED(section))
416 51440 : 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 51440 : 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 51440 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
425 51440 : CALL section_add_keyword(print_key, keyword)
426 51440 : 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 51440 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
432 51440 : CALL section_add_keyword(print_key, keyword)
433 51440 : 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 102880 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
440 51440 : CALL section_add_keyword(print_key, keyword)
441 51440 : 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 51440 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
449 51440 : CALL section_add_keyword(print_key, keyword)
450 51440 : CALL keyword_release(keyword)
451 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
452 : description="append the cube files when they already exist", &
453 51440 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
454 51440 : CALL section_add_keyword(print_key, keyword)
455 51440 : CALL keyword_release(keyword)
456 :
457 51440 : CALL section_add_subsection(section, print_key)
458 51440 : CALL section_release(print_key)
459 :
460 51440 : 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 51440 : 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 51440 : lone_keyword_l_val=.TRUE.)
470 51440 : CALL section_add_keyword(print_key, keyword)
471 51440 : CALL keyword_release(keyword)
472 :
473 : CALL add_format_keyword(keyword, print_key, pos=.TRUE., &
474 51440 : description="Specifies the format of the output file when IONS+CENTERS is enabled.")
475 51440 : CALL section_add_subsection(section, print_key)
476 51440 : CALL section_release(print_key)
477 :
478 51440 : 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 51440 : 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 51440 : lone_keyword_l_val=.TRUE.)
488 51440 : CALL section_add_keyword(print_key, keyword)
489 51440 : 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 51440 : lone_keyword_l_val=.TRUE.)
496 51440 : CALL section_add_keyword(print_key, keyword)
497 51440 : CALL keyword_release(keyword)
498 :
499 51440 : CALL section_add_subsection(section, print_key)
500 51440 : CALL section_release(print_key)
501 :
502 51440 : 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 51440 : print_level=high_print_level, add_last=add_last_numeric, filename="")
506 51440 : CALL section_add_subsection(section, print_key)
507 51440 : CALL section_release(print_key)
508 :
509 51440 : 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 41162 : 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 41162 : CPASSERT(.NOT. ASSOCIATED(print_key))
523 41162 : NULLIFY (print_key2, keyword)
524 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOLECULAR_STATES", &
525 : description="Controls printing of molecular states ", &
526 82324 : 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 41162 : usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
533 41162 : CALL section_add_keyword(print_key, keyword)
534 41162 : 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 41162 : n_var=2, default_i_vals=[-1, -1], type_of_var=integer_t, repeats=.TRUE.)
545 41162 : CALL section_add_keyword(print_key, keyword)
546 41162 : 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 41162 : 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 41162 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
556 41162 : CALL section_add_keyword(print_key2, keyword)
557 41162 : CALL keyword_release(keyword)
558 41162 : CALL section_add_subsection(print_key, print_key2)
559 41162 : CALL section_release(print_key2)
560 41162 : END SUBROUTINE create_molecular_states_section
561 :
562 : ! **************************************************************************************************
563 : !> \brief ...
564 : !> \param print_key ...
565 : ! **************************************************************************************************
566 41162 : 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 41162 : CPASSERT(.NOT. ASSOCIATED(print_key))
573 41162 : NULLIFY (print_key2, keyword)
574 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER_STATES", &
575 : description="Controls printing of Wannier states ", &
576 41162 : 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 41162 : usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
583 41162 : CALL section_add_keyword(print_key, keyword)
584 41162 : 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 41162 : n_var=2, default_i_vals=[-1, -1], type_of_var=integer_t, repeats=.TRUE.)
595 41162 : CALL section_add_keyword(print_key, keyword)
596 41162 : 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 41162 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
601 41162 : CALL section_add_keyword(print_key, keyword)
602 41162 : 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 41162 : 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 41162 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
612 41162 : CALL section_add_keyword(print_key2, keyword)
613 41162 : CALL keyword_release(keyword)
614 41162 : CALL section_add_subsection(print_key, print_key2)
615 41162 : CALL section_release(print_key2)
616 41162 : END SUBROUTINE create_wannier_states_section
617 :
618 : END MODULE input_cp2k_loc
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