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 : Schreder2021,&
10 : Schreder2024_1,&
11 : Schreder2024_2
12 : USE cp_output_handling, ONLY: add_last_numeric,&
13 : cp_print_key_section_create,&
14 : debug_print_level,&
15 : high_print_level,&
16 : low_print_level
17 : USE input_constants, ONLY: &
18 : do_loc_both, do_loc_cpo_atomic, do_loc_cpo_random, do_loc_cpo_restart, &
19 : do_loc_cpo_space_nmo, do_loc_cpo_space_wan, do_loc_crazy, do_loc_cs, do_loc_direct, &
20 : do_loc_gapo, do_loc_homo, do_loc_jacobi, do_loc_l1_norm_sd, do_loc_lumo, do_loc_max, &
21 : do_loc_min, do_loc_mixed, do_loc_none, do_loc_scdm, op_loc_berry, op_loc_boys, op_loc_pipek
22 : USE input_cp2k_mm, ONLY: create_dipoles_section
23 : USE input_cp2k_motion_print, ONLY: add_format_keyword
24 : USE input_keyword_types, ONLY: keyword_create,&
25 : keyword_release,&
26 : keyword_type
27 : USE input_section_types, ONLY: section_add_keyword,&
28 : section_add_subsection,&
29 : section_create,&
30 : section_release,&
31 : section_type
32 : USE input_val_types, ONLY: integer_t,&
33 : lchar_t,&
34 : real_t
35 : USE kinds, ONLY: dp
36 : USE string_utilities, ONLY: s2a
37 : #include "./base/base_uses.f90"
38 :
39 : IMPLICIT NONE
40 : PRIVATE
41 :
42 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_loc'
43 :
44 : PUBLIC :: create_localize_section, print_wanniers
45 :
46 : CONTAINS
47 :
48 : ! **************************************************************************************************
49 : !> \brief parameters fo the localization of wavefunctions
50 : !> \param section ...
51 : !> \par History
52 : !> 03.2005 created [MI]
53 : ! **************************************************************************************************
54 :
55 5971 : SUBROUTINE create_localize_section(section)
56 :
57 : TYPE(section_type), POINTER :: section
58 :
59 : TYPE(keyword_type), POINTER :: keyword
60 : TYPE(section_type), POINTER :: print_key, print_section, subsection
61 :
62 5971 : CPASSERT(.NOT. ASSOCIATED(section))
63 :
64 5971 : NULLIFY (keyword, print_key)
65 : CALL section_create(section, __LOCATION__, name="LOCALIZE", &
66 : description="Use one of the available methods to define the localization"// &
67 : " and possibly to optimize it to a minimum or a maximum.", &
68 : n_keywords=8, n_subsections=0, repeats=.FALSE., &
69 11942 : citations=[Schreder2021])
70 :
71 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
72 : description="controls the activation of the MOS localization procedure", &
73 5971 : usage="&LOCALIZE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
74 5971 : CALL section_add_keyword(section, keyword)
75 5971 : CALL keyword_release(keyword)
76 :
77 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
78 : description="Maximum number of iterations used for localization methods", &
79 5971 : usage="MAX_ITER 2000", default_i_val=10000)
80 5971 : CALL section_add_keyword(section, keyword)
81 5971 : CALL keyword_release(keyword)
82 :
83 : CALL keyword_create( &
84 : keyword, __LOCATION__, name="MAX_CRAZY_ANGLE", &
85 : description="Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable).", &
86 5971 : usage="MAX_CRAZY_ANGLE 0.1", unit_str="rad", default_r_val=0.2_dp)
87 5971 : CALL section_add_keyword(section, keyword)
88 5971 : CALL keyword_release(keyword)
89 :
90 : CALL keyword_create(keyword, __LOCATION__, name="CRAZY_SCALE", &
91 : description="scale angles", &
92 5971 : usage="CRAZY_SCALE 0.9", default_r_val=1.0_dp)
93 5971 : CALL section_add_keyword(section, keyword)
94 5971 : CALL keyword_release(keyword)
95 :
96 : CALL keyword_create(keyword, __LOCATION__, name="CRAZY_USE_DIAG", &
97 : description="Use diagonalization (slow) or pade based calculation of matrix exponentials.", &
98 5971 : usage="CRAZY_USE_DIAG ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
99 5971 : CALL section_add_keyword(section, keyword)
100 5971 : CALL keyword_release(keyword)
101 :
102 : CALL keyword_create( &
103 : keyword, __LOCATION__, name="USE_HISTORY", &
104 : description="Generate an improved initial guess based on a history of results, which is useful during MD. "// &
105 : "Will only work if the number of states to be localized remains constant.", &
106 5971 : usage="USE_HISTORY ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
107 5971 : CALL section_add_keyword(section, keyword)
108 5971 : CALL keyword_release(keyword)
109 :
110 : CALL keyword_create(keyword, __LOCATION__, name="EACH", &
111 : description="localize each n steps", &
112 5971 : default_i_val=1)
113 5971 : CALL section_add_keyword(section, keyword)
114 5971 : CALL keyword_release(keyword)
115 :
116 : CALL keyword_create( &
117 : keyword, __LOCATION__, name="EPS_OCCUPATION", &
118 : description="Tolerance in the occupation number to select only fully occupied orbitals for the rotation", &
119 5971 : usage="EPS_OCCUPATION 1.E-5", default_r_val=1.0E-8_dp)
120 5971 : CALL section_add_keyword(section, keyword)
121 5971 : CALL keyword_release(keyword)
122 :
123 : CALL keyword_create(keyword, __LOCATION__, name="OUT_ITER_EACH", &
124 : description="Every how many iterations of the localization algorithm "// &
125 : "(Jacobi) the tolerance value is printed out", &
126 5971 : usage="OUT_ITER_EACH 100", default_i_val=100)
127 5971 : CALL section_add_keyword(section, keyword)
128 5971 : CALL keyword_release(keyword)
129 :
130 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LOCALIZATION", &
131 : description="Tolerance used in the convergence criterion of the localization methods.", &
132 5971 : usage="EPS_LOCALIZATION 1.0E-2", default_r_val=1.0E-4_dp)
133 5971 : CALL section_add_keyword(section, keyword)
134 5971 : CALL keyword_release(keyword)
135 :
136 : CALL keyword_create(keyword, __LOCATION__, name="MIN_OR_MAX", &
137 : description="Requires the maximization of the spread of the wfn", &
138 : usage="MIN_OR_MAX (SPREADMIN|SPREADMAX)", &
139 : enum_c_vals=["SPREADMIN", "SPREADMAX"], &
140 : enum_i_vals=[do_loc_min, do_loc_max], &
141 17913 : default_i_val=do_loc_min)
142 5971 : CALL section_add_keyword(section, keyword)
143 5971 : CALL keyword_release(keyword)
144 :
145 : CALL keyword_create( &
146 : keyword, __LOCATION__, name="METHOD", &
147 : description="Method of optimization if any", &
148 : usage="METHOD (JACOBI|CRAZY|DIRECT|GAPO|L1SD|SCDM|CS|NONE)", &
149 : enum_c_vals=s2a("NONE", "JACOBI", "CRAZY", "GAPO", "L1SD", "DIRECT", "SCDM", "CS"), &
150 : enum_i_vals=[do_loc_none, &
151 : do_loc_jacobi, &
152 : do_loc_crazy, &
153 : do_loc_gapo, &
154 : do_loc_l1_norm_sd, &
155 : do_loc_direct, &
156 : do_loc_scdm, &
157 : do_loc_cs], &
158 : enum_desc=s2a("No localization is applied", &
159 : "Using 2 x 2 rotations of the orbitals, slow but robust", &
160 : "A new fast method is applied, might be slightly less robust than jacobi, but usually much faster", &
161 : "Gradient ascent for partially occupied wannier functions", &
162 : "Steepest descent minimization of an approximate l1 norm", &
163 : "Using a direct minimisation approacha", &
164 : "Use QR factorization", &
165 : "Using the Cardoso-Souloumiac algorithm for complex matrices"), &
166 : default_i_val=do_loc_jacobi, &
167 17913 : citations=[Schreder2021, Schreder2024_2])
168 5971 : CALL section_add_keyword(section, keyword)
169 5971 : CALL keyword_release(keyword)
170 :
171 : CALL keyword_create(keyword, __LOCATION__, name="CPO_GUESS", &
172 : description="Initial guess for coefficients if METHOD GAPO is used", &
173 : usage="CPO_GUESS (ATOMIC|RESTART|RANDOM)", &
174 : enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM"), &
175 : enum_i_vals=[do_loc_cpo_atomic, do_loc_cpo_restart, do_loc_cpo_random], &
176 5971 : default_i_val=do_loc_cpo_atomic)
177 5971 : CALL section_add_keyword(section, keyword)
178 5971 : CALL keyword_release(keyword)
179 :
180 : CALL keyword_create(keyword, __LOCATION__, name="CPO_GUESS_SPACE", &
181 : description="Orbital space from which initial guess for coefficients is determined "// &
182 : "if METHOD GAPO and CPO_GUESS ATOMIC are employed", &
183 : usage="CPO_GUESS_SPACE (WAN|ALL)", &
184 : enum_c_vals=s2a("WAN", "ALL"), &
185 : enum_i_vals=[do_loc_cpo_space_wan, do_loc_cpo_space_nmo], &
186 5971 : default_i_val=do_loc_cpo_space_wan)
187 5971 : CALL section_add_keyword(section, keyword)
188 5971 : CALL keyword_release(keyword)
189 :
190 : CALL keyword_create(keyword, __LOCATION__, name="CG_PO", &
191 : description="Use conjugate gradient in conjunction with METHOD GAPO. If FALSE, "// &
192 : "steepest descent is used instead.", &
193 : usage="CG_PO", default_l_val=.TRUE., &
194 5971 : lone_keyword_l_val=.TRUE.)
195 5971 : CALL section_add_keyword(section, keyword)
196 5971 : CALL keyword_release(keyword)
197 :
198 : CALL keyword_create(keyword, __LOCATION__, name="JACOBI_FALLBACK", &
199 : description="Use Jacobi method in case no convergence was achieved"// &
200 : " by using the crazy rotations method.", &
201 : usage="JACOBI_FALLBACK", default_l_val=.TRUE., &
202 5971 : lone_keyword_l_val=.TRUE.)
203 5971 : CALL section_add_keyword(section, keyword)
204 5971 : CALL keyword_release(keyword)
205 :
206 : CALL keyword_create(keyword, __LOCATION__, name="JACOBI_REFINEMENT", &
207 : description="Use Jacobi method to refine the localisation obtained by SCDM", &
208 : usage="JACOBI_REFINEMENT", default_l_val=.FALSE., &
209 5971 : lone_keyword_l_val=.TRUE.)
210 5971 : CALL section_add_keyword(section, keyword)
211 5971 : CALL keyword_release(keyword)
212 :
213 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
214 : description="Restart the localization from a set of orbitals"// &
215 : " read from a localization restart file.", &
216 : usage="RESTART", default_l_val=.FALSE., &
217 5971 : lone_keyword_l_val=.TRUE.)
218 5971 : CALL section_add_keyword(section, keyword)
219 5971 : CALL keyword_release(keyword)
220 :
221 : CALL keyword_create(keyword, __LOCATION__, name="LOCHOMO_RESTART_FILE_NAME", &
222 : description="File name where to read the MOS from "// &
223 : "which to restart the localization procedure for occupied states", &
224 : usage="LOCHOMO_RESTART_FILE_NAME <FILENAME>", &
225 5971 : type_of_var=lchar_t)
226 5971 : CALL section_add_keyword(section, keyword)
227 5971 : CALL keyword_release(keyword)
228 :
229 : CALL keyword_create(keyword, __LOCATION__, name="LOCMIXD_RESTART_FILE_NAME", &
230 : description="File name where to read the MOS from "// &
231 : "which to restart the localization procedure for MIXED states", &
232 : usage="LOCMIXD_RESTART_FILE_NAME <FILENAME>", &
233 5971 : type_of_var=lchar_t)
234 5971 : CALL section_add_keyword(section, keyword)
235 5971 : CALL keyword_release(keyword)
236 :
237 : CALL keyword_create(keyword, __LOCATION__, name="LOCLUMO_RESTART_FILE_NAME", &
238 : description="File name where to read the MOS from "// &
239 : "which to restart the localization procedure for unoccupied states", &
240 : usage="LOCLUMO_RESTART_FILE_NAME <FILENAME>", &
241 5971 : type_of_var=lchar_t)
242 5971 : CALL section_add_keyword(section, keyword)
243 5971 : CALL keyword_release(keyword)
244 :
245 : CALL keyword_create(keyword, __LOCATION__, name="OPERATOR", &
246 : description="Type of opertator which defines the spread functional", &
247 : usage="OPERATOR (BERRY|BOYS|PIPEK)", &
248 : enum_c_vals=s2a("BERRY", "BOYS", "PIPEK"), &
249 : enum_i_vals=[op_loc_berry, op_loc_boys, op_loc_pipek], &
250 : default_i_val=op_loc_berry, &
251 11942 : citations=[Schreder2024_2])
252 5971 : CALL section_add_keyword(section, keyword)
253 5971 : CALL keyword_release(keyword)
254 :
255 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
256 : description="Indexes of the occupied wfn to be localized "// &
257 : "This keyword can be repeated several times "// &
258 : "(useful if you have to specify many indexes).", &
259 : usage="LIST 1 2", &
260 5971 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
261 5971 : CALL section_add_keyword(section, keyword)
262 5971 : CALL keyword_release(keyword)
263 :
264 : CALL keyword_create(keyword, __LOCATION__, name="LIST_UNOCCUPIED", &
265 : description="Indexes of the unoccupied states to be localized, "// &
266 : "up to now only valid in combination with GPW. "// &
267 : "This keyword has to be present if unoccupied states should be localized. "// &
268 : "This keyword can be repeated several times "// &
269 : "(useful if you have to specify many indexes).", &
270 : usage="LIST_UNOCCUPIED 1 2", &
271 5971 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
272 5971 : CALL section_add_keyword(section, keyword)
273 5971 : CALL keyword_release(keyword)
274 :
275 : CALL keyword_create(keyword, __LOCATION__, name="NEXTRA", &
276 : description="Number of orbitals above fully occupied MOs to be localized, "// &
277 : "up to now only valid in combination with GPW. "// &
278 : "This keyword has to be present for STATES MIXED option. "// &
279 : "Otherwise, only the fully occupied MOs are localized.", &
280 5971 : usage="NEXTRA 5", default_i_val=0)
281 5971 : CALL section_add_keyword(section, keyword)
282 5971 : CALL keyword_release(keyword)
283 :
284 : CALL keyword_create(keyword, __LOCATION__, name="STATES", &
285 : description="Which states to localize, LUMO up to now only available in GPW", &
286 : usage="STATES (HOMO|LUMO|MIXED|ALL)", &
287 : enum_c_vals=s2a("OCCUPIED", "UNOCCUPIED", "MIXED", "ALL"), &
288 : enum_i_vals=[do_loc_homo, do_loc_lumo, do_loc_mixed, do_loc_both], &
289 5971 : default_i_val=do_loc_homo)
290 5971 : CALL section_add_keyword(section, keyword)
291 5971 : CALL keyword_release(keyword)
292 :
293 : CALL keyword_create( &
294 : keyword, __LOCATION__, &
295 : name="ENERGY_RANGE", &
296 : description="Select the orbitals to be localized within the given energy range."// &
297 : " This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are"// &
298 : " lower and higher boundaries of the energy range.", &
299 : usage="ENERGY_RANGE lower_bound {real}, higher_bound {real}", &
300 : repeats=.FALSE., &
301 : n_var=2, default_r_vals=[0._dp, 0._dp], unit_str='eV', &
302 5971 : type_of_var=real_t)
303 5971 : CALL section_add_keyword(section, keyword)
304 5971 : CALL keyword_release(keyword)
305 :
306 5971 : NULLIFY (print_section)
307 : CALL section_create(print_section, __LOCATION__, name="PRINT", &
308 : description="Collects all printing options related to the Wannier centers and "// &
309 : "properties computed with Wannier centers.", &
310 5971 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
311 5971 : NULLIFY (print_key)
312 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
313 : description="Controls the printing basic info about the method", &
314 5971 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
315 5971 : CALL section_add_subsection(print_section, print_key)
316 5971 : CALL section_release(print_key)
317 : ! Add printing of wannier infos
318 5971 : CALL print_wanniers(print_section)
319 5971 : NULLIFY (subsection)
320 : ! Total Dipoles with wannier
321 5971 : CALL create_dipoles_section(subsection, "TOTAL_DIPOLE", debug_print_level + 1)
322 5971 : CALL section_add_subsection(print_section, subsection)
323 5971 : CALL section_release(subsection)
324 : ! Molecular Dipoles with wannier
325 5971 : CALL create_dipoles_section(subsection, "MOLECULAR_DIPOLES", debug_print_level + 1)
326 5971 : CALL section_add_subsection(print_section, subsection)
327 5971 : CALL section_release(subsection)
328 : ! Molecular Mulipole Moments with wannier
329 : CALL cp_print_key_section_create(subsection, __LOCATION__, name="MOLECULAR_MOMENTS", &
330 : description="Section controlling the calculation of molecular multipole moments.", &
331 5971 : print_level=debug_print_level + 1, filename="__STD_OUT__")
332 : CALL keyword_create(keyword, __LOCATION__, name="ORDER", &
333 : description="Maximum order of mulitpoles to be calculated.", &
334 5971 : usage="ORDER {integer}", default_i_val=2, type_of_var=integer_t)
335 5971 : CALL section_add_keyword(subsection, keyword)
336 5971 : CALL keyword_release(keyword)
337 : !
338 5971 : CALL section_add_subsection(print_section, subsection)
339 5971 : CALL section_release(subsection)
340 : !
341 : CALL cp_print_key_section_create(subsection, __LOCATION__, name="LOCALIZED_MOMENTS", &
342 : description="Section controlling the calculation of "// &
343 : "localized moments", &
344 : print_level=debug_print_level + 1, filename="__STD_OUT__", &
345 17913 : citations=[Schreder2021, Schreder2024_1])
346 : !
347 : CALL keyword_create(keyword, __LOCATION__, &
348 : name="MAX_MOMENT", &
349 : description="Maximum moment to be calculated.", &
350 : usage="MAX_MOMENT {integer}", &
351 : repeats=.FALSE., &
352 : n_var=1, &
353 : type_of_var=integer_t, &
354 5971 : default_i_val=1)
355 5971 : CALL section_add_keyword(subsection, keyword)
356 5971 : CALL keyword_release(keyword)
357 : !
358 : CALL keyword_create(keyword, __LOCATION__, &
359 : name="MAGNETIC", &
360 : description="Calculate also magnetic moments.", &
361 : usage="MAGNETIC .TRUE.", &
362 : repeats=.FALSE., &
363 : n_var=1, &
364 : default_l_val=.FALSE., &
365 5971 : lone_keyword_l_val=.TRUE.)
366 5971 : CALL section_add_keyword(subsection, keyword)
367 5971 : CALL keyword_release(keyword)
368 : !
369 : CALL keyword_create(keyword, __LOCATION__, &
370 : name="VEL_REPRS", &
371 : description="Calculate expectation values of the el. multipole "// &
372 : "moments in their velocity representation during RTP. Implemented up "// &
373 : "to el. quadrupole moment.", &
374 : usage="VEL_REPRS .TRUE.", &
375 : repeats=.FALSE., &
376 : n_var=1, &
377 : default_l_val=.FALSE., &
378 5971 : lone_keyword_l_val=.TRUE.)
379 5971 : CALL section_add_keyword(subsection, keyword)
380 5971 : CALL keyword_release(keyword)
381 : !
382 : CALL keyword_create(keyword, __LOCATION__, &
383 : name="COM_NL", &
384 : description="Include non local commutator for velocity "// &
385 : "representations. Necessary for origin independent results.", &
386 : usage="COM_NL .TRUE.", &
387 : repeats=.FALSE., &
388 : n_var=1, &
389 : default_l_val=.FALSE., &
390 5971 : lone_keyword_l_val=.TRUE.)
391 5971 : CALL section_add_keyword(subsection, keyword)
392 5971 : CALL keyword_release(keyword)
393 : !
394 5971 : CALL section_add_subsection(print_section, subsection)
395 5971 : CALL section_release(subsection)
396 : ! Molecular States with wannier
397 5971 : CALL create_molecular_states_section(subsection)
398 5971 : CALL section_add_subsection(print_section, subsection)
399 5971 : CALL section_release(subsection)
400 : ! Wannier States with wannier
401 5971 : CALL create_wannier_states_section(subsection)
402 5971 : CALL section_add_subsection(print_section, subsection)
403 5971 : CALL section_release(subsection)
404 : !
405 5971 : CALL section_add_subsection(section, print_section)
406 5971 : CALL section_release(print_section)
407 :
408 5971 : END SUBROUTINE create_localize_section
409 :
410 : ! **************************************************************************************************
411 : !> \brief Controls the printing of the basic info coming from the LOCALIZE
412 : !> section
413 : !> \param section ...
414 : !> \author teo
415 : ! **************************************************************************************************
416 7452 : SUBROUTINE print_wanniers(section)
417 : TYPE(section_type), POINTER :: section
418 :
419 : TYPE(keyword_type), POINTER :: keyword
420 : TYPE(section_type), POINTER :: print_key
421 :
422 7452 : CPASSERT(ASSOCIATED(section))
423 7452 : NULLIFY (print_key, keyword)
424 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER_CUBES", &
425 : description="Controls the printing of the wannier functions ", &
426 7452 : print_level=high_print_level, add_last=add_last_numeric, filename="")
427 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
428 : description="The stride (X,Y,Z) used to write the cube file "// &
429 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
430 : " 1 number valid for all components.", &
431 7452 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
432 7452 : CALL section_add_keyword(print_key, keyword)
433 7452 : CALL keyword_release(keyword)
434 :
435 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
436 : description="Controls the printing of the Wannier function "// &
437 : "electronic densities", &
438 7452 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
439 7452 : CALL section_add_keyword(print_key, keyword)
440 7452 : CALL keyword_release(keyword)
441 :
442 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
443 : variants=["CUBES_LU"], &
444 : description="The lower and upper index of the states to be printed as cube", &
445 : usage="CUBES_LU_BOUNDS integer integer", &
446 14904 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
447 7452 : CALL section_add_keyword(print_key, keyword)
448 7452 : CALL keyword_release(keyword)
449 :
450 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
451 : description="Indexes of the states to be printed as cube files"// &
452 : " This keyword can be repeated several times"// &
453 : " (useful if you have to specify many indexes).", &
454 : usage="CUBES_LIST 1 2", &
455 7452 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
456 7452 : CALL section_add_keyword(print_key, keyword)
457 7452 : CALL keyword_release(keyword)
458 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
459 : description="append the cube files when they already exist", &
460 7452 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
461 7452 : CALL section_add_keyword(print_key, keyword)
462 7452 : CALL keyword_release(keyword)
463 :
464 7452 : CALL section_add_subsection(section, print_key)
465 7452 : CALL section_release(print_key)
466 :
467 7452 : NULLIFY (print_key)
468 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER_CENTERS", &
469 : description="Controls the printing of the wannier functions", &
470 : print_level=high_print_level, add_last=add_last_numeric, filename="", &
471 7452 : unit_str="angstrom")
472 :
473 : CALL keyword_create(keyword, __LOCATION__, name="IONS+CENTERS", &
474 : description="prints out the wannier centers together with the particles", &
475 : usage="IONS+CENTERS", default_l_val=.FALSE., &
476 7452 : lone_keyword_l_val=.TRUE.)
477 7452 : CALL section_add_keyword(print_key, keyword)
478 7452 : CALL keyword_release(keyword)
479 :
480 : CALL add_format_keyword(keyword, print_key, pos=.TRUE., &
481 7452 : description="Specifies the format of the output file when IONS+CENTERS is enabled.")
482 7452 : CALL section_add_subsection(section, print_key)
483 7452 : CALL section_release(print_key)
484 :
485 7452 : NULLIFY (print_key)
486 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER_SPREADS", &
487 : description="Controls the printing of the wannier functions", &
488 7452 : print_level=high_print_level, add_last=add_last_numeric, filename="")
489 :
490 : CALL keyword_create(keyword, __LOCATION__, name="SECOND_MOMENTS", &
491 : description="Prints out the upper triangular part of the position covariance matrix. "// &
492 : "Default is to use a non-periodic position operator. ", &
493 : usage="SECOND_MOMENTS", default_l_val=.FALSE., &
494 7452 : lone_keyword_l_val=.TRUE.)
495 7452 : CALL section_add_keyword(print_key, keyword)
496 7452 : CALL keyword_release(keyword)
497 :
498 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
499 : description="For the covariance matrix, use the periodic position operator."// &
500 : " Requires setting LMAXN1 in QS section to 6 or higher.", &
501 : usage="PERIODIC", default_l_val=.FALSE., &
502 7452 : lone_keyword_l_val=.TRUE.)
503 7452 : CALL section_add_keyword(print_key, keyword)
504 7452 : CALL keyword_release(keyword)
505 :
506 7452 : CALL section_add_subsection(section, print_key)
507 7452 : CALL section_release(print_key)
508 :
509 7452 : NULLIFY (print_key)
510 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOC_RESTART", &
511 : description="Controls the printing of restart file for localized MOS", &
512 7452 : print_level=high_print_level, add_last=add_last_numeric, filename="")
513 7452 : CALL section_add_subsection(section, print_key)
514 7452 : CALL section_release(print_key)
515 :
516 7452 : END SUBROUTINE print_wanniers
517 :
518 : ! **************************************************************************************************
519 : !> \brief creates the input section for the molecular states
520 : !> \param print_key ...
521 : !> \author teo
522 : ! **************************************************************************************************
523 5971 : SUBROUTINE create_molecular_states_section(print_key)
524 : TYPE(section_type), POINTER :: print_key
525 :
526 : TYPE(keyword_type), POINTER :: keyword
527 : TYPE(section_type), POINTER :: print_key2
528 :
529 5971 : CPASSERT(.NOT. ASSOCIATED(print_key))
530 5971 : NULLIFY (print_key2, keyword)
531 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOLECULAR_STATES", &
532 : description="Controls printing of molecular states ", &
533 11942 : print_level=high_print_level, filename=" ", citations=[Hunt2003])
534 :
535 : CALL keyword_create( &
536 : keyword, __LOCATION__, name="CUBE_EVAL_RANGE", &
537 : description="only write cubes if the energies of the corresponding molecular states lie in the given interval. "// &
538 : "Default is all states.", &
539 5971 : usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
540 5971 : CALL section_add_keyword(print_key, keyword)
541 5971 : CALL keyword_release(keyword)
542 :
543 : CALL keyword_create(keyword, __LOCATION__, name="MARK_STATES", &
544 : description="Can be used to mark given molecular states."// &
545 : " Sets a mark to both, occupied and unoccupied states. "// &
546 : "Occupied states are counted beginning with HOMO=1, "// &
547 : "unoccupied states are counted beginning with LUMO=1, "// &
548 : "This is only meaningful in combination with WFN_MIX. "// &
549 : "First integer specifies the molecule, second integer specifies the state.", &
550 : usage="MARK_STATES integer integer", &
551 5971 : n_var=2, default_i_vals=[-1, -1], type_of_var=integer_t, repeats=.TRUE.)
552 5971 : CALL section_add_keyword(print_key, keyword)
553 5971 : CALL keyword_release(keyword)
554 :
555 : CALL cp_print_key_section_create(print_key2, __LOCATION__, "cubes", &
556 : description="Controls the printing of cube files", &
557 5971 : print_level=high_print_level, filename="")
558 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
559 : description="The stride (X,Y,Z) used to write the cube file "// &
560 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
561 : " 1 number valid for all components.", &
562 5971 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
563 5971 : CALL section_add_keyword(print_key2, keyword)
564 5971 : CALL keyword_release(keyword)
565 5971 : CALL section_add_subsection(print_key, print_key2)
566 5971 : CALL section_release(print_key2)
567 5971 : END SUBROUTINE create_molecular_states_section
568 :
569 : ! **************************************************************************************************
570 : !> \brief ...
571 : !> \param print_key ...
572 : ! **************************************************************************************************
573 5971 : SUBROUTINE create_wannier_states_section(print_key)
574 : TYPE(section_type), POINTER :: print_key
575 :
576 : TYPE(keyword_type), POINTER :: keyword
577 : TYPE(section_type), POINTER :: print_key2
578 :
579 5971 : CPASSERT(.NOT. ASSOCIATED(print_key))
580 5971 : NULLIFY (print_key2, keyword)
581 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER_STATES", &
582 : description="Controls printing of Wannier states ", &
583 5971 : print_level=high_print_level, filename=" ")
584 :
585 : CALL keyword_create( &
586 : keyword, __LOCATION__, name="CUBE_EVAL_RANGE", &
587 : description="only write cubes if the energies of the corresponding molecular states lie in the given interval. "// &
588 : "Default is all states.", &
589 5971 : usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
590 5971 : CALL section_add_keyword(print_key, keyword)
591 5971 : CALL keyword_release(keyword)
592 :
593 : CALL keyword_create(keyword, __LOCATION__, name="MARK_STATES", &
594 : description="Can be used to mark given molecular states."// &
595 : " Sets a mark to both, occupied and unoccupied states. "// &
596 : "Occupied states are counted beginning with HOMO=1, "// &
597 : "unoccupied states are counted beginning with LUMO=1, "// &
598 : "This is only meaningful in combination with WFN_MIX. "// &
599 : "First integer specifies the molecule, second integer specifies the state.", &
600 : usage="MARK_STATES integer integer", &
601 5971 : n_var=2, default_i_vals=[-1, -1], type_of_var=integer_t, repeats=.TRUE.)
602 5971 : CALL section_add_keyword(print_key, keyword)
603 5971 : CALL keyword_release(keyword)
604 :
605 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
606 : description="Print the Wannier states in the Cartesian basis instead of the default spherical basis.", &
607 5971 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
608 5971 : CALL section_add_keyword(print_key, keyword)
609 5971 : CALL keyword_release(keyword)
610 :
611 : CALL cp_print_key_section_create(print_key2, __LOCATION__, "cubes", &
612 : description="Controls the printing of cube files", &
613 5971 : print_level=high_print_level, filename="")
614 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
615 : description="The stride (X,Y,Z) used to write the cube file "// &
616 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
617 : " 1 number valid for all components.", &
618 5971 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
619 5971 : CALL section_add_keyword(print_key2, keyword)
620 5971 : CALL keyword_release(keyword)
621 5971 : CALL section_add_subsection(print_key, print_key2)
622 5971 : CALL section_release(print_key2)
623 5971 : END SUBROUTINE create_wannier_states_section
624 :
625 : END MODULE input_cp2k_loc
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