Line data Source code
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 : !--------------------------------------------------------------------------------------------------!
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_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 :
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 37246 : 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 37246 : CPASSERT(.NOT. ASSOCIATED(section))
60 :
61 37246 : 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 37246 : 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 37246 : usage="&LOCALIZE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
70 37246 : CALL section_add_keyword(section, keyword)
71 37246 : 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 37246 : usage="MAX_ITER 2000", default_i_val=10000)
76 37246 : CALL section_add_keyword(section, keyword)
77 37246 : 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 37246 : usage="MAX_CRAZY_ANGLE 0.1", unit_str="rad", default_r_val=0.2_dp)
83 37246 : CALL section_add_keyword(section, keyword)
84 37246 : CALL keyword_release(keyword)
85 :
86 : CALL keyword_create(keyword, __LOCATION__, name="CRAZY_SCALE", &
87 : description="scale angles", &
88 37246 : usage="CRAZY_SCALE 0.9", default_r_val=1.0_dp)
89 37246 : CALL section_add_keyword(section, keyword)
90 37246 : 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 37246 : usage="CRAZY_USE_DIAG ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
95 37246 : CALL section_add_keyword(section, keyword)
96 37246 : 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 37246 : usage="USE_HISTORY ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
103 37246 : CALL section_add_keyword(section, keyword)
104 37246 : 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 37246 : usage="EPS_OCCUPATION 1.E-5", default_r_val=1.0E-8_dp)
110 37246 : CALL section_add_keyword(section, keyword)
111 37246 : 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 37246 : usage="OUT_ITER_EACH 100", default_i_val=100)
117 37246 : CALL section_add_keyword(section, keyword)
118 37246 : 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 37246 : usage="EPS_LOCALIZATION 1.0E-2", default_r_val=1.0E-4_dp)
123 37246 : CALL section_add_keyword(section, keyword)
124 37246 : 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 111738 : default_i_val=do_loc_min)
132 37246 : CALL section_add_keyword(section, keyword)
133 37246 : 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 37246 : default_i_val=do_loc_jacobi)
153 37246 : CALL section_add_keyword(section, keyword)
154 37246 : 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 37246 : default_i_val=do_loc_cpo_atomic)
162 37246 : CALL section_add_keyword(section, keyword)
163 37246 : 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 37246 : default_i_val=do_loc_cpo_space_wan)
172 37246 : CALL section_add_keyword(section, keyword)
173 37246 : 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 37246 : lone_keyword_l_val=.TRUE.)
180 37246 : CALL section_add_keyword(section, keyword)
181 37246 : 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 37246 : lone_keyword_l_val=.TRUE.)
188 37246 : CALL section_add_keyword(section, keyword)
189 37246 : 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 37246 : lone_keyword_l_val=.TRUE.)
195 37246 : CALL section_add_keyword(section, keyword)
196 37246 : 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 37246 : lone_keyword_l_val=.TRUE.)
203 37246 : CALL section_add_keyword(section, keyword)
204 37246 : 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 37246 : type_of_var=lchar_t)
211 37246 : CALL section_add_keyword(section, keyword)
212 37246 : 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 37246 : type_of_var=lchar_t)
219 37246 : CALL section_add_keyword(section, keyword)
220 37246 : 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 37246 : type_of_var=lchar_t)
227 37246 : CALL section_add_keyword(section, keyword)
228 37246 : 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 37246 : default_i_val=op_loc_berry)
236 37246 : CALL section_add_keyword(section, keyword)
237 37246 : 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 37246 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
245 37246 : CALL section_add_keyword(section, keyword)
246 37246 : 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 37246 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
256 37246 : CALL section_add_keyword(section, keyword)
257 37246 : 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 37246 : usage="NEXTRA 5", default_i_val=0)
265 37246 : CALL section_add_keyword(section, keyword)
266 37246 : 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 37246 : default_i_val=do_loc_homo)
274 37246 : CALL section_add_keyword(section, keyword)
275 37246 : 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 37246 : type_of_var=real_t)
287 37246 : CALL section_add_keyword(section, keyword)
288 37246 : CALL keyword_release(keyword)
289 :
290 37246 : 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 37246 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
295 37246 : 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 37246 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
299 37246 : CALL section_add_subsection(print_section, print_key)
300 37246 : CALL section_release(print_key)
301 : ! Add printing of wannier infos
302 37246 : CALL print_wanniers(print_section)
303 37246 : NULLIFY (subsection)
304 : ! Total Dipoles with wannier
305 37246 : CALL create_dipoles_section(subsection, "TOTAL_DIPOLE", debug_print_level + 1)
306 37246 : CALL section_add_subsection(print_section, subsection)
307 37246 : CALL section_release(subsection)
308 : ! Molecular Dipoles with wannier
309 37246 : CALL create_dipoles_section(subsection, "MOLECULAR_DIPOLES", debug_print_level + 1)
310 37246 : CALL section_add_subsection(print_section, subsection)
311 37246 : 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 37246 : 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 37246 : usage="ORDER {integer}", default_i_val=2, type_of_var=integer_t)
319 37246 : CALL section_add_keyword(subsection, keyword)
320 37246 : CALL keyword_release(keyword)
321 : !
322 37246 : CALL section_add_subsection(print_section, subsection)
323 37246 : CALL section_release(subsection)
324 : ! Molecular States with wannier
325 37246 : CALL create_molecular_states_section(subsection)
326 37246 : CALL section_add_subsection(print_section, subsection)
327 37246 : CALL section_release(subsection)
328 : ! Wannier States with wannier
329 37246 : CALL create_wannier_states_section(subsection)
330 37246 : CALL section_add_subsection(print_section, subsection)
331 37246 : CALL section_release(subsection)
332 37246 : CALL section_add_subsection(section, print_section)
333 37246 : CALL section_release(print_section)
334 :
335 37246 : 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 46546 : 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 46546 : CPASSERT(ASSOCIATED(section))
350 46546 : 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 46546 : 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 46546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
359 46546 : CALL section_add_keyword(print_key, keyword)
360 46546 : 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 93092 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
367 46546 : CALL section_add_keyword(print_key, keyword)
368 46546 : 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 46546 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
376 46546 : CALL section_add_keyword(print_key, keyword)
377 46546 : CALL keyword_release(keyword)
378 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
379 : description="append the cube files when they already exist", &
380 46546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
381 46546 : CALL section_add_keyword(print_key, keyword)
382 46546 : CALL keyword_release(keyword)
383 :
384 46546 : CALL section_add_subsection(section, print_key)
385 46546 : CALL section_release(print_key)
386 :
387 46546 : 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 46546 : 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 46546 : lone_keyword_l_val=.TRUE.)
397 46546 : CALL section_add_keyword(print_key, keyword)
398 46546 : CALL keyword_release(keyword)
399 :
400 : CALL add_format_keyword(keyword, print_key, pos=.TRUE., &
401 46546 : description="Specifies the format of the output file when IONS+CENTERS is enabled.")
402 46546 : CALL section_add_subsection(section, print_key)
403 46546 : CALL section_release(print_key)
404 :
405 46546 : 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 46546 : 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 46546 : lone_keyword_l_val=.TRUE.)
415 46546 : CALL section_add_keyword(print_key, keyword)
416 46546 : 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 46546 : lone_keyword_l_val=.TRUE.)
423 46546 : CALL section_add_keyword(print_key, keyword)
424 46546 : CALL keyword_release(keyword)
425 :
426 46546 : CALL section_add_subsection(section, print_key)
427 46546 : CALL section_release(print_key)
428 :
429 46546 : 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 46546 : print_level=high_print_level, add_last=add_last_numeric, filename="")
433 46546 : CALL section_add_subsection(section, print_key)
434 46546 : CALL section_release(print_key)
435 :
436 46546 : 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 37246 : 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 37246 : CPASSERT(.NOT. ASSOCIATED(print_key))
450 37246 : NULLIFY (print_key2, keyword)
451 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOLECULAR_STATES", &
452 : description="Controls printing of molecular states ", &
453 74492 : 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 37246 : usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
460 37246 : CALL section_add_keyword(print_key, keyword)
461 37246 : 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 37246 : n_var=2, default_i_vals=[-1, -1], type_of_var=integer_t, repeats=.TRUE.)
472 37246 : CALL section_add_keyword(print_key, keyword)
473 37246 : 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 37246 : 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 37246 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
483 37246 : CALL section_add_keyword(print_key2, keyword)
484 37246 : CALL keyword_release(keyword)
485 37246 : CALL section_add_subsection(print_key, print_key2)
486 37246 : CALL section_release(print_key2)
487 37246 : END SUBROUTINE create_molecular_states_section
488 :
489 : ! **************************************************************************************************
490 : !> \brief ...
491 : !> \param print_key ...
492 : ! **************************************************************************************************
493 37246 : 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 37246 : CPASSERT(.NOT. ASSOCIATED(print_key))
500 37246 : NULLIFY (print_key2, keyword)
501 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER_STATES", &
502 : description="Controls printing of Wannier states ", &
503 37246 : 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 37246 : usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
510 37246 : CALL section_add_keyword(print_key, keyword)
511 37246 : 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 37246 : n_var=2, default_i_vals=[-1, -1], type_of_var=integer_t, repeats=.TRUE.)
522 37246 : CALL section_add_keyword(print_key, keyword)
523 37246 : 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 37246 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
528 37246 : CALL section_add_keyword(print_key, keyword)
529 37246 : 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 37246 : 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 37246 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
539 37246 : CALL section_add_keyword(print_key2, keyword)
540 37246 : CALL keyword_release(keyword)
541 37246 : CALL section_add_subsection(print_key, print_key2)
542 37246 : CALL section_release(print_key2)
543 37246 : END SUBROUTINE create_wannier_states_section
544 :
545 : END MODULE input_cp2k_loc
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