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input_cp2k_smeagol.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!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Functions that build SMEAGOL input section.
10!> \author Sergey Chulkov
11!> \author Christian Ahart
12!> \author Clotilde Cucinotta
13! **************************************************************************************************
14MODULE input_cp2k_smeagol
15 USE bibliography, ONLY: ahart2024
16 USE cp_output_handling, ONLY: add_last_numeric, &
17 cp_print_key_section_create, &
18 debug_print_level, &
19 high_print_level, &
20 low_print_level, &
21 medium_print_level, &
22 silent_print_level
23 USE cp_units, ONLY: cp_unit_to_cp2k
24 USE input_constants, ONLY: smeagol_bulklead_left, &
25 smeagol_bulklead_leftright, &
26 smeagol_bulklead_right, &
27 smeagol_gridmethod_adaptive, &
28 smeagol_gridmethod_traditional, &
29 smeagol_integraltype_gauss_chebyshev, &
30 smeagol_integraltype_gauss_legendre, &
31 smeagol_runtype_bulktransport, &
32 smeagol_runtype_emtransport
33 USE input_keyword_types, ONLY: keyword_create, &
34 keyword_release, &
35 keyword_type
36 USE input_section_types, ONLY: section_add_keyword, &
37 section_add_subsection, &
38 section_create, &
39 section_release, &
40 section_type
41 USE input_val_types, ONLY: char_t, &
42 integer_t, &
43 logical_t, &
44 real_t
45 USE kinds, ONLY: dp
46 USE physcon, ONLY: kelvin
47 USE string_utilities, ONLY: s2a
48#include "./base/base_uses.f90"
49 IMPLICIT NONE
50 PRIVATE
51
52 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_smeagol'
53
54 PUBLIC :: create_dft_smeagol_section
55
56CONTAINS
57
58! **************************************************************************************************
59!> \brief Create SMEAGOL input section.
60!> \param section input section
61! **************************************************************************************************
62 SUBROUTINE create_dft_smeagol_section(section)
63 TYPE(section_type), POINTER :: section
64
65 TYPE(keyword_type), POINTER :: keyword
66 TYPE(section_type), POINTER :: subsection
67
68 cpassert(.NOT. ASSOCIATED(section))
69 ! +11 -- explicitly defined keywords
70 ! _SECTION_PARAMETERS_, BS.SubSystemsDelta, AM.AtomListBS, TEMPERATURE, PROJECT_NAME, RUN_TYPE, REGRESSION_TEST,
71 ! BulkLead, NIMAGES_IJ, EnergyGridType, TypeOfIntegral
72 CALL section_create(section, __location__, name="SMEAGOL", &
73 description="Parameters for NEGF/SMEAGOL simulation.", &
74 n_subsections=1, repeats=.false., &
75 citations=(/ahart2024/))
76
77 NULLIFY (keyword)
78
79 CALL keyword_create(keyword, __location__, &
80 name="_SECTION_PARAMETERS_", &
81 description="Controls activation of SMEAGOL interface", &
82 default_l_val=.false., &
83 lone_keyword_l_val=.true.)
84 CALL section_add_keyword(section, keyword)
85 CALL keyword_release(keyword)
86
87 ! +++ reademtr()
88
89 ! BS.SubSystemsBoundaries subsection
90 NULLIFY (subsection)
91 CALL section_create(subsection, __location__, name="BS.SubSystemsBoundaries", &
92 description="Bound state subsystems' boundaries", &
93 n_keywords=1, n_subsections=0, repeats=.false.)
94
95 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
96 description="BS.Subsystems lines containing two integer numbers", &
97 usage="lower_bound upper_bound", &
98 repeats=.true., n_var=-1, type_of_var=integer_t)
99 CALL section_add_keyword(subsection, keyword)
100 CALL keyword_release(keyword)
101
102 CALL section_add_subsection(section, subsection)
103 CALL section_release(subsection)
104
105 ! BS.SubSystemsDelta
106 CALL keyword_create(keyword, __location__, name="BS.SubSystemsDelta", &
107 description="Specifies a list of atoms to include.", &
108 usage="BS.SubSystemsDelta {real} {real} .. {real}", repeats=.false., &
109 n_var=-1, type_of_var=real_t)
110 CALL section_add_keyword(section, keyword)
111 CALL keyword_release(keyword)
112
113 ! use a list of atomic indices (AM.SpeciesBS) instead of list of atomic kind labels (AM.SpeciesBS)
114 CALL keyword_create(keyword, __location__, name="AM.AtomListBS", &
115 description="Specifies a list of atoms to include.", &
116 usage="AM.AtomListBS {integer} {integer} .. {integer}", repeats=.false., &
117 n_var=-1, type_of_var=integer_t)
118 CALL section_add_keyword(section, keyword)
119 CALL keyword_release(keyword)
120
121 ! Electronic temperature of the extended molecule.
122 CALL keyword_create(keyword, __location__, name="TEMPERATURE", &
123 description="Electronic temperature of the extended molecule."// &
124 " Temperature of semi-infinite leads are taken from SMEAR / ELECTRONIC_TEMPERATURE"// &
125 " keyword of relevant bulk-transport calculations.", &
126 n_var=1, type_of_var=real_t, unit_str="K", &
127 default_r_val=300.0_dp/kelvin)
128 CALL section_add_keyword(section, keyword)
129 CALL keyword_release(keyword)
130
131 CALL keyword_create(keyword, __location__, name="PROJECT_NAME", &
132 description="Name of this SMEAGOL project. SMEAGOL writes certain quantities into files named as "// &
133 "smeagol_project.EXTENSION. The length of the project name should not exceed 20 characters.", &
134 n_var=1, type_of_var=char_t, default_c_val="smeagol_project")
135 CALL section_add_keyword(section, keyword)
136 CALL keyword_release(keyword)
137
138 ! reademtr() enum keywords
139
140 CALL keyword_create(keyword, __location__, name="RUN_TYPE", &
141 description="Type of SMEAGOL calculation", &
142 default_i_val=smeagol_runtype_bulktransport, &
143 enum_c_vals=s2a("BulkTransport", "EMTransport"), &
144 enum_desc=s2a( &
145 "Save Kohn-Sham and density matrices of semi-infinite leads.", &
146 "Run transport calculation for the extended molecule."), &
147 enum_i_vals=(/smeagol_runtype_bulktransport, smeagol_runtype_emtransport/))
148 CALL section_add_keyword(section, keyword)
149 CALL keyword_release(keyword)
150
151 CALL keyword_create(keyword, __location__, name="REGRESSION_TEST", &
152 description="Enables regression test mode. "// &
153 "Kohn-Sham and density matrices of semi-infinite leads are not written down.", &
154 n_var=1, type_of_var=logical_t, default_l_val=.false., &
155 lone_keyword_l_val=.true.)
156 CALL section_add_keyword(section, keyword)
157 CALL keyword_release(keyword)
158
159 CALL keyword_create(keyword, __location__, name="BulkLead", &
160 description="Lead label for bulk transport calculation", &
161 default_i_val=smeagol_bulklead_leftright, &
162 enum_c_vals=s2a("LR", "L", "R"), &
163 enum_desc=s2a( &
164 "Identical left and right leads.", &
165 "Left bulk lead.", &
166 "Right bulk lead."), &
167 enum_i_vals=(/smeagol_bulklead_leftright, smeagol_bulklead_left, smeagol_bulklead_right/))
168 CALL section_add_keyword(section, keyword)
169 CALL keyword_release(keyword)
170
171 ! force the number of cell images along i and j cell vectors
172 CALL keyword_create(keyword, __location__, name="NIMAGES_IJ", &
173 description="Number of cell images along i and j cell vectors. "// &
174 "If missing, determine the number of images based on sparsity pattern of the overlap matrix.", &
175 usage="NIMAGES_IJ 3 3", &
176 n_var=2, type_of_var=integer_t, default_i_vals=(/0, 0/))
177 CALL section_add_keyword(section, keyword)
178 CALL keyword_release(keyword)
179
180 ! reademtr() logical keywords
181 CALL keyword_create(keyword, __location__, name="TrCoefficients", &
182 description="TrCoefficients", &
183 n_var=1, type_of_var=logical_t, default_l_val=.false., &
184 lone_keyword_l_val=.true.)
185 CALL section_add_keyword(section, keyword)
186 CALL keyword_release(keyword)
187 CALL keyword_create(keyword, __location__, name="SkipLastIter", &
188 description="SkipLastIter", &
189 n_var=1, type_of_var=logical_t, default_l_val=.false., &
190 lone_keyword_l_val=.true.)
191 CALL section_add_keyword(section, keyword)
192 CALL keyword_release(keyword)
193 CALL keyword_create(keyword, __location__, name="CalcIETS", &
194 description="CalcIETS", &
195 n_var=1, type_of_var=logical_t, default_l_val=.false., &
196 lone_keyword_l_val=.true.)
197 CALL section_add_keyword(section, keyword)
198 CALL keyword_release(keyword)
199
200 CALL keyword_create(keyword, __location__, name="Sigma.DSigmaDE", &
201 description="Sigma.DSigmaDE", &
202 n_var=1, type_of_var=logical_t, default_l_val=.false., &
203 lone_keyword_l_val=.true.)
204 CALL section_add_keyword(section, keyword)
205 CALL keyword_release(keyword)
206 CALL keyword_create(keyword, __location__, name="CalcMPSH", &
207 description="CalcMPSH", &
208 n_var=1, type_of_var=logical_t, default_l_val=.false., &
209 lone_keyword_l_val=.true.)
210 CALL section_add_keyword(section, keyword)
211 CALL keyword_release(keyword)
212
213 CALL keyword_create(keyword, __location__, name="EM.COOPCalculate", &
214 description="EM.COOPCalculate", &
215 n_var=1, type_of_var=logical_t, default_l_val=.false., &
216 lone_keyword_l_val=.true.)
217 CALL section_add_keyword(section, keyword)
218 CALL keyword_release(keyword)
219
220 ! reademtr() integer keywords
221 CALL keyword_create(keyword, __location__, name="NEnergReal", &
222 description="NEnergReal", &
223 n_var=1, type_of_var=integer_t, default_i_val=288)
224 CALL section_add_keyword(section, keyword)
225 CALL keyword_release(keyword)
226 CALL keyword_create(keyword, __location__, name="NenergImCircle", &
227 description="NenergImCircle", &
228 n_var=1, type_of_var=integer_t, default_i_val=32)
229 CALL section_add_keyword(section, keyword)
230 CALL keyword_release(keyword)
231 CALL keyword_create(keyword, __location__, name="NenergImLine", &
232 description="NenergImLine", &
233 n_var=1, type_of_var=integer_t, default_i_val=16)
234 CALL section_add_keyword(section, keyword)
235 CALL keyword_release(keyword)
236 CALL keyword_create(keyword, __location__, name="NPoles", &
237 description="NPoles", &
238 n_var=1, type_of_var=integer_t, default_i_val=16)
239 CALL section_add_keyword(section, keyword)
240 CALL keyword_release(keyword)
241 CALL keyword_create(keyword, __location__, name="SpinConfLeads", &
242 description="SpinConfLeads", &
243 n_var=1, type_of_var=integer_t, default_i_val=0)
244 CALL section_add_keyword(section, keyword)
245 CALL keyword_release(keyword)
246 CALL keyword_create(keyword, __location__, name="AtomLeftVcte", &
247 description="AtomLeftVcte", &
248 n_var=1, type_of_var=integer_t, default_i_val=1)
249 CALL section_add_keyword(section, keyword)
250 CALL keyword_release(keyword)
251 CALL keyword_create(keyword, __location__, name="AtomRightVcte", &
252 description="AtomRightVcte", &
253 n_var=1, type_of_var=integer_t, default_i_val=-1)
254 CALL section_add_keyword(section, keyword)
255 CALL keyword_release(keyword)
256 CALL keyword_create(keyword, __location__, name="NSlices", &
257 description="NSlices", &
258 n_var=1, type_of_var=integer_t, default_i_val=1)
259 CALL section_add_keyword(section, keyword)
260 CALL keyword_release(keyword)
261 CALL keyword_create(keyword, __location__, name="NumberLinearMix", &
262 description="NumberLinearMix", &
263 n_var=1, type_of_var=integer_t, default_i_val=1)
264 CALL section_add_keyword(section, keyword)
265 CALL keyword_release(keyword)
266 CALL keyword_create(keyword, __location__, name="MD.TRCSkip", &
267 description="MD.TRCSkip", &
268 n_var=1, type_of_var=integer_t, default_i_val=0)
269 CALL section_add_keyword(section, keyword)
270 CALL keyword_release(keyword)
271 CALL keyword_create(keyword, __location__, name="MD.TRCSampling", &
272 description="MD.TRCSampling", &
273 n_var=1, type_of_var=integer_t, default_i_val=1)
274 CALL section_add_keyword(section, keyword)
275 CALL keyword_release(keyword)
276
277 CALL keyword_create(keyword, __location__, name="NTransmPoints", &
278 description="NTransmPoints", &
279 n_var=1, type_of_var=integer_t, default_i_val=100)
280 CALL section_add_keyword(section, keyword)
281 CALL keyword_release(keyword)
282 CALL keyword_create(keyword, __location__, name="MPSHAtomFirst", &
283 description="MPSHAtomFirst", &
284 n_var=1, type_of_var=integer_t, default_i_val=1)
285 CALL section_add_keyword(section, keyword)
286 CALL keyword_release(keyword)
287 CALL keyword_create(keyword, __location__, name="MPSHAtomLast", &
288 description="MPSHAtomLast", &
289 n_var=1, type_of_var=integer_t, default_i_val=1)
290 CALL section_add_keyword(section, keyword)
291 CALL keyword_release(keyword)
292 CALL keyword_create(keyword, __location__, name="MPSHOrbFirst", &
293 description="MPSHOrbFirst", &
294 n_var=1, type_of_var=integer_t, default_i_val=1)
295 CALL section_add_keyword(section, keyword)
296 CALL keyword_release(keyword)
297 CALL keyword_create(keyword, __location__, name="MPSHOrbLast", &
298 description="MPSHOrbLast", &
299 n_var=1, type_of_var=integer_t, default_i_val=1)
300 CALL section_add_keyword(section, keyword)
301 CALL keyword_release(keyword)
302
303 CALL keyword_create(keyword, __location__, name="EM.COOPNumberOfBonds", &
304 description="EM.COOPNumberOfBonds", &
305 n_var=1, type_of_var=integer_t, default_i_val=0)
306 CALL section_add_keyword(section, keyword)
307 CALL keyword_release(keyword)
308
309 ! reademtr() real-valued keywords
310 CALL keyword_create(keyword, __location__, name="Delta", &
311 description="Delta", &
312 n_var=1, type_of_var=real_t, default_r_val=1.0e-10_dp)
313 CALL section_add_keyword(section, keyword)
314 CALL keyword_release(keyword)
315
316 CALL keyword_create(keyword, __location__, name="CB.MaxKappa", &
317 description="CB.MaxKappa", &
318 n_var=1, type_of_var=real_t, default_r_val=0.0_dp)
319 CALL section_add_keyword(section, keyword)
320 CALL keyword_release(keyword)
321
322 ! reademtr() physical-valued keywords
323 CALL keyword_create(keyword, __location__, name="VBias", &
324 description="VBias", &
325 n_var=1, type_of_var=real_t, &
326 unit_str="Ry", default_r_val=0.0_dp*0.5_dp)
327 CALL section_add_keyword(section, keyword)
328 CALL keyword_release(keyword)
329 CALL keyword_create(keyword, __location__, name="EnergLowestBound", &
330 description="EnergLowestBound", &
331 n_var=1, type_of_var=real_t, &
332 unit_str="Ry", default_r_val=-7.0_dp*0.5_dp)
333 CALL section_add_keyword(section, keyword)
334 CALL keyword_release(keyword)
335 CALL keyword_create(keyword, __location__, name="ZLeftVcte", &
336 description="ZLeftVcte", &
337 n_var=1, type_of_var=real_t, &
338 unit_str="Bohr", default_r_val=0.0_dp)
339 CALL section_add_keyword(section, keyword)
340 CALL keyword_release(keyword)
341
342 CALL keyword_create(keyword, __location__, name="ZRightVcte", &
343 description="ZRightVcte", &
344 n_var=1, type_of_var=real_t, &
345 unit_str="Bohr", default_r_val=0.0_dp)
346 CALL section_add_keyword(section, keyword)
347 CALL keyword_release(keyword)
348
349 CALL keyword_create(keyword, __location__, name="InitTransmRange", &
350 description="InitTransmRange", &
351 n_var=1, type_of_var=real_t, &
352 unit_str="Ry", default_r_val=-0.3675_dp*0.5_dp)
353 CALL section_add_keyword(section, keyword)
354 CALL keyword_release(keyword)
355 CALL keyword_create(keyword, __location__, name="FinalTransmRange", &
356 description="FinalTransmRange", &
357 n_var=1, type_of_var=real_t, &
358 unit_str="Ry", default_r_val=-0.3675_dp*0.5_dp)
359 CALL section_add_keyword(section, keyword)
360 CALL keyword_release(keyword)
361 CALL keyword_create(keyword, __location__, name="VGate", &
362 description="VGate", &
363 n_var=1, type_of_var=real_t, &
364 unit_str="Ry", default_r_val=0.0_dp*0.5_dp)
365 CALL section_add_keyword(section, keyword)
366 CALL keyword_release(keyword)
367
368 CALL keyword_create(keyword, __location__, name="ZVGateR", &
369 description="ZVGateR", &
370 n_var=1, type_of_var=real_t, &
371 unit_str="Bohr", default_r_val=0.0_dp)
372 CALL section_add_keyword(section, keyword)
373 CALL keyword_release(keyword)
374 CALL keyword_create(keyword, __location__, name="ZVGateL", &
375 description="ZVGateL", &
376 n_var=1, type_of_var=real_t, &
377 unit_str="Bohr", default_r_val=0.0_dp)
378 CALL section_add_keyword(section, keyword)
379 CALL keyword_release(keyword)
380 CALL keyword_create(keyword, __location__, name="ZBroadeningG", &
381 description="ZBroadeningG", &
382 n_var=1, type_of_var=real_t, &
383 unit_str="Bohr", default_r_val=1.0_dp)
384 CALL section_add_keyword(section, keyword)
385 CALL keyword_release(keyword)
386
387 ! +++ ReadOptionsNEGF_DFT()
388
389 ! ReadOptionsNEGF_DFT() logical keywords
390 CALL keyword_create(keyword, __location__, name="EM.TimeReversal", &
391 description="EM.TimeReversal", &
392 n_var=1, type_of_var=logical_t, default_l_val=.false., &
393 lone_keyword_l_val=.true.)
394 CALL section_add_keyword(section, keyword)
395 CALL keyword_release(keyword)
396 CALL keyword_create(keyword, __location__, name="EM.TRCAddVCDFT", &
397 description="EM.TRCAddVCDFT", &
398 n_var=1, type_of_var=logical_t, default_l_val=.false., &
399 lone_keyword_l_val=.true.)
400 CALL section_add_keyword(section, keyword)
401 CALL keyword_release(keyword)
402 CALL keyword_create(keyword, __location__, name="EM.AddVgIsolatedLocalCharges", &
403 description="EM.AddVgIsolatedLocalCharges", &
404 n_var=1, type_of_var=logical_t, default_l_val=.true., &
405 lone_keyword_l_val=.true.)
406 CALL section_add_keyword(section, keyword)
407 CALL keyword_release(keyword)
408 CALL keyword_create(keyword, __location__, name="EM.AddRhoGate", &
409 description="EM.AddRhoGate", &
410 n_var=1, type_of_var=logical_t, default_l_val=.false., &
411 lone_keyword_l_val=.true.)
412 CALL section_add_keyword(section, keyword)
413 CALL keyword_release(keyword)
414 CALL keyword_create(keyword, __location__, name="EM.DebugRhoGate", &
415 description="EM.DebugRhoGate", &
416 n_var=1, type_of_var=logical_t, default_l_val=.false., &
417 lone_keyword_l_val=.true.)
418 CALL section_add_keyword(section, keyword)
419 CALL keyword_release(keyword)
420 CALL keyword_create(keyword, __location__, name="EMPDOSKSO", &
421 description="EMPDOSKSO", &
422 n_var=1, type_of_var=logical_t, default_l_val=.false., &
423 lone_keyword_l_val=.true.)
424 CALL section_add_keyword(section, keyword)
425 CALL keyword_release(keyword)
426 CALL keyword_create(keyword, __location__, name="EM.Timings", &
427 description="EM.Timings", &
428 n_var=1, type_of_var=logical_t, default_l_val=.false., &
429 lone_keyword_l_val=.true.)
430 CALL section_add_keyword(section, keyword)
431 CALL keyword_release(keyword)
432
433 ! ReadOptionsNEGF_DFT() integer keywords
434 CALL keyword_create(keyword, __location__, name="Ik_Select", &
435 description="Ik_Select", &
436 n_var=1, type_of_var=integer_t, default_i_val=0)
437 CALL section_add_keyword(section, keyword)
438 CALL keyword_release(keyword)
439
440 ! ReadOptionsNEGF_DFT() real-valued keywords
441 CALL keyword_create(keyword, __location__, name="EM.NetRhoGateCharge", &
442 description="EM.NetRhoGateCharge", &
443 n_var=1, type_of_var=real_t, default_r_val=0.0_dp)
444 CALL section_add_keyword(section, keyword)
445 CALL keyword_release(keyword)
446
447 ! ReadOptionsNEGF_DFT() physical-valued keywords
448 CALL keyword_create(keyword, __location__, name="EM.RhoGateLxMin", &
449 description="EM.RhoGateLxMin", &
450 n_var=1, type_of_var=real_t, &
451 unit_str="Bohr", default_r_val=0.0_dp)
452 CALL section_add_keyword(section, keyword)
453 CALL keyword_release(keyword)
454 CALL keyword_create(keyword, __location__, name="EM.RhoGateLxMax", &
455 description="EM.RhoGateLxMax", &
456 n_var=1, type_of_var=real_t, &
457 unit_str="Bohr", default_r_val=0.0_dp)
458 CALL section_add_keyword(section, keyword)
459 CALL keyword_release(keyword)
460 CALL keyword_create(keyword, __location__, name="EM.RhoGateLyMin", &
461 description="EM.RhoGateLyMin", &
462 n_var=1, type_of_var=real_t, &
463 unit_str="Bohr", default_r_val=0.0_dp)
464 CALL section_add_keyword(section, keyword)
465 CALL keyword_release(keyword)
466 CALL keyword_create(keyword, __location__, name="EM.RhoGateLyMax", &
467 description="EM.RhoGateLyMax", &
468 n_var=1, type_of_var=real_t, &
469 unit_str="Bohr", default_r_val=0.0_dp)
470 CALL section_add_keyword(section, keyword)
471 CALL keyword_release(keyword)
472 CALL keyword_create(keyword, __location__, name="EM.RhoGateLzMin", &
473 description="EM.RhoGateLzMin", &
474 n_var=1, type_of_var=real_t, &
475 unit_str="Bohr", default_r_val=0.0_dp)
476 CALL section_add_keyword(section, keyword)
477 CALL keyword_release(keyword)
478 CALL keyword_create(keyword, __location__, name="EM.RhoGateLzMax", &
479 description="EM.RhoGateLzMax", &
480 n_var=1, type_of_var=real_t, &
481 unit_str="Bohr", default_r_val=0.0_dp)
482 CALL section_add_keyword(section, keyword)
483 CALL keyword_release(keyword)
484
485 CALL keyword_create(keyword, __location__, name="ZeemanTermBx", &
486 description="ZeemanTermBx", &
487 n_var=1, type_of_var=real_t, &
488 unit_str="Ry", default_r_val=0.0_dp*0.5_dp)
489 CALL section_add_keyword(section, keyword)
490 CALL keyword_release(keyword)
491 CALL keyword_create(keyword, __location__, name="ZeemanTermBy", &
492 description="ZeemanTermBy", &
493 n_var=1, type_of_var=real_t, &
494 unit_str="Ry", default_r_val=0.0_dp*0.5_dp)
495 CALL section_add_keyword(section, keyword)
496 CALL keyword_release(keyword)
497 CALL keyword_create(keyword, __location__, name="ZeemanTermBz", &
498 description="ZeemanTermBz", &
499 n_var=1, type_of_var=real_t, &
500 unit_str="Ry", default_r_val=0.0_dp*0.5_dp)
501 CALL section_add_keyword(section, keyword)
502 CALL keyword_release(keyword)
503
504 ! +++ emtrans_options()
505
506 ! emtrans_options() enum keywords
507 CALL keyword_create(keyword, __location__, name="EnergyGridType", &
508 description="Type of energy grid", &
509 default_i_val=smeagol_gridmethod_traditional, &
510 enum_c_vals=s2a("TRADITIONAL", "ADAPTIVEGRID"), &
511 enum_desc=s2a( &
512 "Traditional grid.", &
513 "Adaptive grid."), &
514 enum_i_vals=(/smeagol_gridmethod_traditional, smeagol_gridmethod_adaptive/))
515 CALL section_add_keyword(section, keyword)
516 CALL keyword_release(keyword)
517
518 CALL keyword_create(keyword, __location__, name="TypeOfIntegral", &
519 description="Method to integrate Green's functions", &
520 default_i_val=smeagol_integraltype_gauss_legendre, &
521 enum_c_vals=s2a("GAUSS-LEGENDRE", "GAUSS-CHEBYSHEV"), &
522 enum_desc=s2a( &
523 "Gauss-Legendre quadrature method.", &
524 "Gauss-Chebyshev quadrature method."), &
525 enum_i_vals=(/smeagol_integraltype_gauss_legendre, smeagol_integraltype_gauss_chebyshev/))
526 CALL section_add_keyword(section, keyword)
527 CALL keyword_release(keyword)
528
529 ! emtrans_options() logical keywords
530 CALL keyword_create(keyword, __location__, name="Sigma.PDOS", &
531 description="Sigma.PDOS", &
532 n_var=1, type_of_var=logical_t, default_l_val=.false., &
533 lone_keyword_l_val=.true.)
534 CALL section_add_keyword(section, keyword)
535 CALL keyword_release(keyword)
536 CALL keyword_create(keyword, __location__, name="Sigma.SkipRight", &
537 description="Sigma.SkipRight", &
538 n_var=1, type_of_var=logical_t, default_l_val=.false., &
539 lone_keyword_l_val=.true.)
540 CALL section_add_keyword(section, keyword)
541 CALL keyword_release(keyword)
542 CALL keyword_create(keyword, __location__, name="Sigma.WriteToDisk", &
543 description="Sigma.WriteToDisk", &
544 n_var=1, type_of_var=logical_t, default_l_val=.false., &
545 lone_keyword_l_val=.true.)
546 CALL section_add_keyword(section, keyword)
547 CALL keyword_release(keyword)
548 CALL keyword_create(keyword, __location__, name="BS.Add", &
549 description="BS.Add", &
550 n_var=1, type_of_var=logical_t, default_l_val=.false., &
551 lone_keyword_l_val=.true.)
552 CALL section_add_keyword(section, keyword)
553 CALL keyword_release(keyword)
554 CALL keyword_create(keyword, __location__, name="BS.WriteTransmission", &
555 description="BS.WriteTransmission", &
556 n_var=1, type_of_var=logical_t, default_l_val=.false., &
557 lone_keyword_l_val=.true.)
558 CALL section_add_keyword(section, keyword)
559 CALL keyword_release(keyword)
560 CALL keyword_create(keyword, __location__, name="Current.WriteTransmission", &
561 description="Current.WriteTransmission", &
562 n_var=1, type_of_var=logical_t, default_l_val=.false., &
563 lone_keyword_l_val=.true.)
564 CALL section_add_keyword(section, keyword)
565 CALL keyword_release(keyword)
566 CALL keyword_create(keyword, __location__, name="SetEnergyRange", &
567 description="SetEnergyRange", &
568 n_var=1, type_of_var=logical_t, default_l_val=.false., &
569 lone_keyword_l_val=.true.)
570 CALL section_add_keyword(section, keyword)
571 CALL keyword_release(keyword)
572 CALL keyword_create(keyword, __location__, name="Sigma.OverwriteHS", &
573 description="Sigma.OverwriteHS", &
574 n_var=1, type_of_var=logical_t, default_l_val=.true., &
575 lone_keyword_l_val=.true.)
576 CALL section_add_keyword(section, keyword)
577 CALL keyword_release(keyword)
578 CALL keyword_create(keyword, __location__, name="TransmissionEmbed", &
579 description="TransmissionEmbed", &
580 n_var=1, type_of_var=logical_t, default_l_val=.true., &
581 lone_keyword_l_val=.true.)
582 CALL section_add_keyword(section, keyword)
583 CALL keyword_release(keyword)
584 CALL keyword_create(keyword, __location__, name="Sigma.WriteEV", &
585 description="Sigma.WriteEV", &
586 n_var=1, type_of_var=logical_t, default_l_val=.false., &
587 lone_keyword_l_val=.true.)
588 CALL section_add_keyword(section, keyword)
589 CALL keyword_release(keyword)
590 CALL keyword_create(keyword, __location__, name="Sigma.SkipTransmission", &
591 description="Sigma.SkipTransmission", &
592 n_var=1, type_of_var=logical_t, default_l_val=.false., &
593 lone_keyword_l_val=.true.)
594 CALL section_add_keyword(section, keyword)
595 CALL keyword_release(keyword)
596 CALL keyword_create(keyword, __location__, name="TRCDEAuto", &
597 description="TRCDEAuto", &
598 n_var=1, type_of_var=logical_t, default_l_val=.false., &
599 lone_keyword_l_val=.true.)
600 CALL section_add_keyword(section, keyword)
601 CALL keyword_release(keyword)
602 CALL keyword_create(keyword, __location__, name="Sigma.CheckAccuracy", &
603 description="Sigma.CheckAccuracy", &
604 n_var=1, type_of_var=logical_t, default_l_val=.false., &
605 lone_keyword_l_val=.true.)
606 CALL section_add_keyword(section, keyword)
607 CALL keyword_release(keyword)
608 CALL keyword_create(keyword, __location__, name="Sigma.Write", &
609 description="Sigma.Write", &
610 n_var=1, type_of_var=logical_t, default_l_val=.false., &
611 lone_keyword_l_val=.true.)
612 CALL section_add_keyword(section, keyword)
613 CALL keyword_release(keyword)
614 CALL keyword_create(keyword, __location__, name="TRCScaleEf", &
615 description="TRCScaleEf", &
616 n_var=1, type_of_var=logical_t, default_l_val=.true., &
617 lone_keyword_l_val=.true.)
618 CALL section_add_keyword(section, keyword)
619 CALL keyword_release(keyword)
620 CALL keyword_create(keyword, __location__, name="EM.SetRhoZeroIfHZero", &
621 description="EM.SetRhoZeroIfHZero", &
622 n_var=1, type_of_var=logical_t, default_l_val=.false., &
623 lone_keyword_l_val=.true.)
624 CALL section_add_keyword(section, keyword)
625 CALL keyword_release(keyword)
626 CALL keyword_create(keyword, __location__, name="Sigma.InvertH1", &
627 description="Sigma.InvertH1", &
628 n_var=1, type_of_var=logical_t, default_l_val=.false., &
629 lone_keyword_l_val=.true.)
630 CALL section_add_keyword(section, keyword)
631 CALL keyword_release(keyword)
632 CALL keyword_create(keyword, __location__, name="Sigma.InvertV", &
633 description="Sigma.InvertV", &
634 n_var=1, type_of_var=logical_t, default_l_val=.false., &
635 lone_keyword_l_val=.true.)
636 CALL section_add_keyword(section, keyword)
637 CALL keyword_release(keyword)
638 CALL keyword_create(keyword, __location__, name="Sigma.CSVD", &
639 description="Sigma.CSVD", &
640 n_var=1, type_of_var=logical_t, default_l_val=.false., &
641 lone_keyword_l_val=.true.)
642 CALL section_add_keyword(section, keyword)
643 CALL keyword_release(keyword)
644 CALL keyword_create(keyword, __location__, name="Sigma.ComplexBands", &
645 description="Sigma.ComplexBands", &
646 n_var=1, type_of_var=logical_t, default_l_val=.false., &
647 lone_keyword_l_val=.true.)
648 CALL section_add_keyword(section, keyword)
649 CALL keyword_release(keyword)
650 CALL keyword_create(keyword, __location__, name="Sigma.DOSVV", &
651 description="Sigma.DOSVV", &
652 n_var=1, type_of_var=logical_t, default_l_val=.false., &
653 lone_keyword_l_val=.true.)
654 CALL section_add_keyword(section, keyword)
655 CALL keyword_release(keyword)
656 CALL keyword_create(keyword, __location__, name="TRC.LeadsDOS", &
657 description="TRC.LeadsDOS", &
658 n_var=1, type_of_var=logical_t, default_l_val=.false., &
659 lone_keyword_l_val=.true.)
660 CALL section_add_keyword(section, keyword)
661 CALL keyword_release(keyword)
662 CALL keyword_create(keyword, __location__, name="TRC.LeadsPDOS", &
663 description="TRC.LeadsPDOS", &
664 n_var=1, type_of_var=logical_t, default_l_val=.false., &
665 lone_keyword_l_val=.true.)
666 CALL section_add_keyword(section, keyword)
667 CALL keyword_release(keyword)
668 CALL keyword_create(keyword, __location__, name="EM.LDOS3", &
669 description="EM.LDOS3", &
670 n_var=1, type_of_var=logical_t, default_l_val=.false., &
671 lone_keyword_l_val=.true.)
672 CALL section_add_keyword(section, keyword)
673 CALL keyword_release(keyword)
674 CALL keyword_create(keyword, __location__, name="EM.LDOS", &
675 description="EM.LDOS", &
676 n_var=1, type_of_var=logical_t, default_l_val=.false., &
677 lone_keyword_l_val=.true.)
678 CALL section_add_keyword(section, keyword)
679 CALL keyword_release(keyword)
680 CALL keyword_create(keyword, __location__, name="EM.CurrentDensityK_Ene", &
681 description="EM.CurrentDensityK_Ene", &
682 n_var=1, type_of_var=logical_t, default_l_val=.false., &
683 lone_keyword_l_val=.true.)
684 CALL section_add_keyword(section, keyword)
685 CALL keyword_release(keyword)
686 CALL keyword_create(keyword, __location__, name="EM.CurrentDensityK", &
687 description="EM.CurrentDensityK", &
688 n_var=1, type_of_var=logical_t, default_l_val=.false., &
689 lone_keyword_l_val=.true.)
690 CALL section_add_keyword(section, keyword)
691 CALL keyword_release(keyword)
692 CALL keyword_create(keyword, __location__, name="EM.CurrentDensity", &
693 description="EM.CurrentDensity", &
694 n_var=1, type_of_var=logical_t, default_l_val=.false., &
695 lone_keyword_l_val=.true.)
696 CALL section_add_keyword(section, keyword)
697 CALL keyword_release(keyword)
698 CALL keyword_create(keyword, __location__, name="EM.CurrentDensityTRC", &
699 description="EM.CurrentDensityTRC", &
700 n_var=1, type_of_var=logical_t, default_l_val=.false., &
701 lone_keyword_l_val=.true.)
702 CALL section_add_keyword(section, keyword)
703 CALL keyword_release(keyword)
704 CALL keyword_create(keyword, __location__, name="EM.NonSelfConsistentRun", &
705 description="EM.NonSelfConsistentRun", &
706 n_var=1, type_of_var=logical_t, default_l_val=.false., &
707 lone_keyword_l_val=.true.)
708 CALL section_add_keyword(section, keyword)
709 CALL keyword_release(keyword)
710 CALL keyword_create(keyword, __location__, name="EM.TransmissionRL", &
711 description="EM.TransmissionRL", &
712 n_var=1, type_of_var=logical_t, default_l_val=.false., &
713 lone_keyword_l_val=.true.)
714 CALL section_add_keyword(section, keyword)
715 CALL keyword_release(keyword)
716 CALL keyword_create(keyword, __location__, name="EM.SpinTorqueK", &
717 description="EM.SpinTorqueK", &
718 n_var=1, type_of_var=logical_t, default_l_val=.false., &
719 lone_keyword_l_val=.true.)
720 CALL section_add_keyword(section, keyword)
721 CALL keyword_release(keyword)
722 CALL keyword_create(keyword, __location__, name="EM.TRCSpinComponents", &
723 description="EM.TRCSpinComponents", &
724 n_var=1, type_of_var=logical_t, default_l_val=.false., &
725 lone_keyword_l_val=.true.)
726 CALL section_add_keyword(section, keyword)
727 CALL keyword_release(keyword)
728 CALL keyword_create(keyword, __location__, name="EM.TRCChannels", &
729 description="EM.TRCChannels", &
730 n_var=1, type_of_var=logical_t, default_l_val=.false., &
731 lone_keyword_l_val=.true.)
732 CALL section_add_keyword(section, keyword)
733 CALL keyword_release(keyword)
734 CALL keyword_create(keyword, __location__, name="EM.TRCChannelsWFS", &
735 description="EM.TRCChannelsWFS", &
736 n_var=1, type_of_var=logical_t, default_l_val=.false., &
737 lone_keyword_l_val=.true.)
738 CALL section_add_keyword(section, keyword)
739 CALL keyword_release(keyword)
740 CALL keyword_create(keyword, __location__, name="EM.TMatrix", &
741 description="EM.TMatrix", &
742 n_var=1, type_of_var=logical_t, default_l_val=.false., &
743 lone_keyword_l_val=.true.)
744 CALL section_add_keyword(section, keyword)
745 CALL keyword_release(keyword)
746 CALL keyword_create(keyword, __location__, name="EM.TMatrixWFS", &
747 description="EM.TMatrixWFS", &
748 n_var=1, type_of_var=logical_t, default_l_val=.false., &
749 lone_keyword_l_val=.true.)
750 CALL section_add_keyword(section, keyword)
751 CALL keyword_release(keyword)
752 CALL keyword_create(keyword, __location__, name="EM.TMatrixPDOS", &
753 description="EM.TMatrixPDOS", &
754 n_var=1, type_of_var=logical_t, default_l_val=.false., &
755 lone_keyword_l_val=.true.)
756 CALL section_add_keyword(section, keyword)
757 CALL keyword_release(keyword)
758 CALL keyword_create(keyword, __location__, name="EM.EndCode1", &
759 description="EM.EndCode1", &
760 n_var=1, type_of_var=logical_t, default_l_val=.false., &
761 lone_keyword_l_val=.true.)
762 CALL section_add_keyword(section, keyword)
763 CALL keyword_release(keyword)
764 CALL keyword_create(keyword, __location__, name="TransmissionOverK", &
765 description="TransmissionOverK", &
766 n_var=1, type_of_var=logical_t, default_l_val=.false., &
767 lone_keyword_l_val=.true.)
768 CALL section_add_keyword(section, keyword)
769 CALL keyword_release(keyword)
770 CALL keyword_create(keyword, __location__, name="TRC.EMDOS", &
771 description="TRC.EMDOS", &
772 n_var=1, type_of_var=logical_t, default_l_val=.false., &
773 lone_keyword_l_val=.true.)
774 CALL section_add_keyword(section, keyword)
775 CALL keyword_release(keyword)
776 CALL keyword_create(keyword, __location__, name="TRC.EMPDOS", &
777 description="TRC.EMPDOS", &
778 n_var=1, type_of_var=logical_t, default_l_val=.false., &
779 lone_keyword_l_val=.true.)
780 CALL section_add_keyword(section, keyword)
781 CALL keyword_release(keyword)
782 CALL keyword_create(keyword, __location__, name="TRC.EMPDOSK", &
783 description="TRC.EMPDOSK", &
784 n_var=1, type_of_var=logical_t, default_l_val=.false., &
785 lone_keyword_l_val=.true.)
786 CALL section_add_keyword(section, keyword)
787 CALL keyword_release(keyword)
788 CALL keyword_create(keyword, __location__, name="TRC.TrcOverKWriteIk", &
789 description="TRC.TrcOverKWriteIk", &
790 n_var=1, type_of_var=logical_t, default_l_val=.false., &
791 lone_keyword_l_val=.true.)
792 CALL section_add_keyword(section, keyword)
793 CALL keyword_release(keyword)
794 CALL keyword_create(keyword, __location__, name="CBS.SubSystem", &
795 description="CBS.SubSystem", &
796 n_var=1, type_of_var=logical_t, default_l_val=.false., &
797 lone_keyword_l_val=.true.)
798 CALL section_add_keyword(section, keyword)
799 CALL keyword_release(keyword)
800 CALL keyword_create(keyword, __location__, name="CBS.PrintWaveFunction", &
801 description="CBS.PrintWaveFunction", &
802 n_var=1, type_of_var=logical_t, default_l_val=.false., &
803 lone_keyword_l_val=.true.)
804 CALL section_add_keyword(section, keyword)
805 CALL keyword_release(keyword)
806 CALL keyword_create(keyword, __location__, name="EM.OrderN", &
807 description="EM.OrderN", &
808 n_var=1, type_of_var=logical_t, default_l_val=.false., &
809 lone_keyword_l_val=.true.)
810 CALL section_add_keyword(section, keyword)
811 CALL keyword_release(keyword)
812 CALL keyword_create(keyword, __location__, name="EM.OutputInfo", &
813 description="EM.OutputInfo", &
814 n_var=1, type_of_var=logical_t, default_l_val=.false., &
815 lone_keyword_l_val=.true.)
816 CALL section_add_keyword(section, keyword)
817 CALL keyword_release(keyword)
818 CALL keyword_create(keyword, __location__, name="EM.WriteNk", &
819 description="EM.WriteNk", &
820 n_var=1, type_of_var=logical_t, default_l_val=.false., &
821 lone_keyword_l_val=.true.)
822 CALL section_add_keyword(section, keyword)
823 CALL keyword_release(keyword)
824 CALL keyword_create(keyword, __location__, name="EM.SetRhoBoundaryFromLeads", &
825 description="EM.SetRhoBoundaryFromLeads", &
826 n_var=1, type_of_var=logical_t, default_l_val=.true., &
827 lone_keyword_l_val=.true.)
828 CALL section_add_keyword(section, keyword)
829 CALL keyword_release(keyword)
830 CALL keyword_create(keyword, __location__, name="EM.SetRhoBoundaryOverlapFromLeads", &
831 description="EM.SetRhoBoundaryOverlapFromLeads", &
832 n_var=1, type_of_var=logical_t, default_l_val=.true., &
833 lone_keyword_l_val=.true.)
834 CALL section_add_keyword(section, keyword)
835 CALL keyword_release(keyword)
836 CALL keyword_create(keyword, __location__, name="EM.SetHBoundaryFromLeads", &
837 description="EM.SetHBoundaryFromLeads", &
838 n_var=1, type_of_var=logical_t, default_l_val=.true., &
839 lone_keyword_l_val=.true.)
840 CALL section_add_keyword(section, keyword)
841 CALL keyword_release(keyword)
842 CALL keyword_create(keyword, __location__, name="EM.SetHLRZero", &
843 description="EM.SetHLRZero", &
844 n_var=1, type_of_var=logical_t, default_l_val=.true., &
845 lone_keyword_l_val=.true.)
846 CALL section_add_keyword(section, keyword)
847 CALL keyword_release(keyword)
848 CALL keyword_create(keyword, __location__, name="EM.SkipNonEquilibriumRho", &
849 description="EM.SkipNonEquilibriumRho", &
850 n_var=1, type_of_var=logical_t, default_l_val=.false., &
851 lone_keyword_l_val=.true.)
852 CALL section_add_keyword(section, keyword)
853 CALL keyword_release(keyword)
854 CALL keyword_create(keyword, __location__, name="EM.SkipEquilibriumRho", &
855 description="EM.SkipEquilibriumRho", &
856 n_var=1, type_of_var=logical_t, default_l_val=.false., &
857 lone_keyword_l_val=.true.)
858 CALL section_add_keyword(section, keyword)
859 CALL keyword_release(keyword)
860 CALL keyword_create(keyword, __location__, name="EM.ComputeImpurityGfMatsubara", &
861 description="EM.ComputeImpurityGfMatsubara", &
862 n_var=1, type_of_var=logical_t, default_l_val=.false., &
863 lone_keyword_l_val=.true.)
864 CALL section_add_keyword(section, keyword)
865 CALL keyword_release(keyword)
866 CALL keyword_create(keyword, __location__, name="EM.PrintImpurityGfMatsubara", &
867 description="EM.PrintImpurityGfMatsubara", &
868 n_var=1, type_of_var=logical_t, default_l_val=.false., &
869 lone_keyword_l_val=.true.)
870 CALL section_add_keyword(section, keyword)
871 CALL keyword_release(keyword)
872 CALL keyword_create(keyword, __location__, name="EM.CallImpuritySolver", &
873 description="EM.CallImpuritySolver", &
874 n_var=1, type_of_var=logical_t, default_l_val=.false., &
875 lone_keyword_l_val=.true.)
876 CALL section_add_keyword(section, keyword)
877 CALL keyword_release(keyword)
878
879 CALL keyword_create(keyword, __location__, name="EM.NProcessorsInverse", &
880 description="EM.NProcessorsInverse", &
881 n_var=1, type_of_var=integer_t, default_i_val=1)
882 CALL section_add_keyword(section, keyword)
883 CALL keyword_release(keyword)
884 CALL keyword_create(keyword, __location__, name="Sigma.Nx", &
885 description="Sigma.Nx", &
886 n_var=1, type_of_var=integer_t, default_i_val=1)
887 CALL section_add_keyword(section, keyword)
888 CALL keyword_release(keyword)
889 CALL keyword_create(keyword, __location__, name="Sigma.Ny", &
890 description="Sigma.Ny", &
891 n_var=1, type_of_var=integer_t, default_i_val=1)
892 CALL section_add_keyword(section, keyword)
893 CALL keyword_release(keyword)
894
895 CALL keyword_create(keyword, __location__, name="EM.NProcessorsDistributeMatrices", &
896 description="EM.NProcessorsDistributeMatrices", &
897 n_var=1, type_of_var=integer_t, default_i_val=1)
898 CALL section_add_keyword(section, keyword)
899 CALL keyword_release(keyword)
900 CALL keyword_create(keyword, __location__, name="Sigma.NxLeft", &
901 description="Sigma.NxLeft", &
902 n_var=1, type_of_var=integer_t, default_i_val=1)
903 CALL section_add_keyword(section, keyword)
904 CALL keyword_release(keyword)
905 CALL keyword_create(keyword, __location__, name="Sigma.NyLeft", &
906 description="Sigma.NyLeft", &
907 n_var=1, type_of_var=integer_t, default_i_val=1)
908 CALL section_add_keyword(section, keyword)
909 CALL keyword_release(keyword)
910 CALL keyword_create(keyword, __location__, name="Sigma.NxRight", &
911 description="Sigma.NxRight", &
912 n_var=1, type_of_var=integer_t, default_i_val=1)
913 CALL section_add_keyword(section, keyword)
914 CALL keyword_release(keyword)
915 CALL keyword_create(keyword, __location__, name="Sigma.NyRight", &
916 description="Sigma.NyRight", &
917 n_var=1, type_of_var=integer_t, default_i_val=1)
918 CALL section_add_keyword(section, keyword)
919 CALL keyword_release(keyword)
920
921 CALL keyword_create(keyword, __location__, name="AM.MaxDepth", &
922 description="AM.MaxDepth", &
923 n_var=1, type_of_var=integer_t, default_i_val=15)
924 CALL section_add_keyword(section, keyword)
925 CALL keyword_release(keyword)
926 CALL keyword_create(keyword, __location__, name="AM.NumberDivisions", &
927 description="AM.NumberDivisions", &
928 n_var=1, type_of_var=integer_t, default_i_val=9)
929 CALL section_add_keyword(section, keyword)
930 CALL keyword_release(keyword)
931 CALL keyword_create(keyword, __location__, name="SIGMA.Save", &
932 description="SIGMA.Save", &
933 n_var=1, type_of_var=integer_t, default_i_val=0)
934 CALL section_add_keyword(section, keyword)
935 CALL keyword_release(keyword)
936 CALL keyword_create(keyword, __location__, name="BS.Method", &
937 description="BS.Method", &
938 n_var=1, type_of_var=integer_t, default_i_val=0)
939 CALL section_add_keyword(section, keyword)
940 CALL keyword_release(keyword)
941 CALL keyword_create(keyword, __location__, name="BS.MiddleOrbital", &
942 description="BS.MiddleOrbital", &
943 n_var=1, type_of_var=integer_t, default_i_val=0)
944 CALL section_add_keyword(section, keyword)
945 CALL keyword_release(keyword)
946 CALL keyword_create(keyword, __location__, name="Sigma.NRerunSigmaMax", &
947 description="Sigma.NRerunSigmaMax", &
948 n_var=1, type_of_var=integer_t, default_i_val=3)
949 CALL section_add_keyword(section, keyword)
950 CALL keyword_release(keyword)
951 CALL keyword_create(keyword, __location__, name="BS.TypeOfRun", &
952 description="BS.TypeOfRun", &
953 n_var=1, type_of_var=integer_t, default_i_val=0)
954 CALL section_add_keyword(section, keyword)
955 CALL keyword_release(keyword)
956 CALL keyword_create(keyword, __location__, name="BS.Skip", &
957 description="BS.Skip", &
958 n_var=1, type_of_var=integer_t, default_i_val=1)
959 CALL section_add_keyword(section, keyword)
960 CALL keyword_release(keyword)
961 CALL keyword_create(keyword, __location__, name="BS.ESkip", &
962 description="BS.ESkip", &
963 n_var=1, type_of_var=integer_t, default_i_val=1)
964 CALL section_add_keyword(section, keyword)
965 CALL keyword_release(keyword)
966 CALL keyword_create(keyword, __location__, name="BS.SetOccupation", &
967 description="BS.SetOccupation", &
968 n_var=1, type_of_var=integer_t, default_i_val=1)
969 CALL section_add_keyword(section, keyword)
970 CALL keyword_release(keyword)
971 CALL keyword_create(keyword, __location__, name="EM.InverseSolver", &
972 description="EM.InverseSolver", &
973 n_var=1, type_of_var=integer_t, default_i_val=1)
974 CALL section_add_keyword(section, keyword)
975 CALL keyword_release(keyword)
976 CALL keyword_create(keyword, __location__, name="EM.OneKP", &
977 description="EM.OneKP", &
978 n_var=1, type_of_var=integer_t, default_i_val=0)
979 CALL section_add_keyword(section, keyword)
980 CALL keyword_release(keyword)
981 CALL keyword_create(keyword, __location__, name="BS.Subsystems", &
982 description="BS.Subsystems", &
983 n_var=1, type_of_var=integer_t, default_i_val=2)
984 CALL section_add_keyword(section, keyword)
985 CALL keyword_release(keyword)
986 CALL keyword_create(keyword, __location__, name="EM.TRCSpinComponentsOribalSplit", &
987 description="EM.TRCSpinComponentsOribalSplit", &
988 n_var=1, type_of_var=integer_t, default_i_val=0)
989 CALL section_add_keyword(section, keyword)
990 CALL keyword_release(keyword)
991 CALL keyword_create(keyword, __location__, name="EM.TRCChannelsWFS_SkipEne", &
992 description="EM.TRCChannelsWFS_SkipEne", &
993 n_var=1, type_of_var=integer_t, default_i_val=100)
994 CALL section_add_keyword(section, keyword)
995 CALL keyword_release(keyword)
996 CALL keyword_create(keyword, __location__, name="EM.TRCChannelsWFS_SkipKP", &
997 description="EM.TRCChannelsWFS_SkipKP", &
998 n_var=1, type_of_var=integer_t, default_i_val=100)
999 CALL section_add_keyword(section, keyword)
1000 CALL keyword_release(keyword)
1001 CALL keyword_create(keyword, __location__, name="EM.TMatrixPDOSNWrite", &
1002 description="EM.TMatrixPDOSNWrite", &
1003 n_var=1, type_of_var=integer_t, default_i_val=20)
1004 CALL section_add_keyword(section, keyword)
1005 CALL keyword_release(keyword)
1006 CALL keyword_create(keyword, __location__, name="EM.TMatrixSetPhaseIndex", &
1007 description="EM.TMatrixSetPhaseIndex", &
1008 n_var=1, type_of_var=integer_t, default_i_val=-1)
1009 CALL section_add_keyword(section, keyword)
1010 CALL keyword_release(keyword)
1011 CALL keyword_create(keyword, __location__, name="EM.TRCMinChannelIndex", &
1012 description="EM.TRCMinChannelIndex", &
1013 n_var=1, type_of_var=integer_t, default_i_val=1)
1014 CALL section_add_keyword(section, keyword)
1015 CALL keyword_release(keyword)
1016 CALL keyword_create(keyword, __location__, name="EM.TRCMaxChannelIndex", &
1017 description="EM.TRCMaxChannelIndex", &
1018 n_var=1, type_of_var=integer_t, default_i_val=0)
1019 CALL section_add_keyword(section, keyword)
1020 CALL keyword_release(keyword)
1021 CALL keyword_create(keyword, __location__, name="EM.NSetHBoundaryFromLeadsL", &
1022 description="EM.NSetHBoundaryFromLeadsL", &
1023 n_var=1, type_of_var=integer_t, default_i_val=1)
1024 CALL section_add_keyword(section, keyword)
1025 CALL keyword_release(keyword)
1026 CALL keyword_create(keyword, __location__, name="EM.NSetHBoundaryFromLeadsR", &
1027 description="EM.NSetHBoundaryFromLeadsR", &
1028 n_var=1, type_of_var=integer_t, default_i_val=1)
1029 CALL section_add_keyword(section, keyword)
1030 CALL keyword_release(keyword)
1031 CALL keyword_create(keyword, __location__, name="EM.CurrentFluxOrbital1", &
1032 description="EM.CurrentFluxOrbital1", &
1033 n_var=1, type_of_var=integer_t, default_i_val=-1)
1034 CALL section_add_keyword(section, keyword)
1035 CALL keyword_release(keyword)
1036 CALL keyword_create(keyword, __location__, name="EM.CurrentFluxOrbital2", &
1037 description="EM.CurrentFluxOrbital2", &
1038 n_var=1, type_of_var=integer_t, default_i_val=-1)
1039 CALL section_add_keyword(section, keyword)
1040 CALL keyword_release(keyword)
1041 CALL keyword_create(keyword, __location__, name="EM.ParallelOverKNum", &
1042 description="EM.ParallelOverKNum", &
1043 n_var=1, type_of_var=integer_t, default_i_val=1)
1044 CALL section_add_keyword(section, keyword)
1045 CALL keyword_release(keyword)
1046
1047 CALL keyword_create(keyword, __location__, name="EM.LDOSLeadsProjection", &
1048 description="EM.LDOSLeadsProjection", &
1049 n_var=1, type_of_var=integer_t, default_i_val=0)
1050 CALL section_add_keyword(section, keyword)
1051 CALL keyword_release(keyword)
1052
1053 CALL keyword_create(keyword, __location__, name="Sigma.Method", &
1054 description="Sigma.Method", &
1055 n_var=1, type_of_var=integer_t, default_i_val=1)
1056 CALL section_add_keyword(section, keyword)
1057 CALL keyword_release(keyword)
1058
1059 ! emtrans_options() real-valued keywords
1060 CALL keyword_create(keyword, __location__, name="BS.Tolerance", &
1061 description="BS.Tolerance", &
1062 n_var=1, type_of_var=real_t, default_r_val=1.0e-05_dp)
1063 CALL section_add_keyword(section, keyword)
1064 CALL keyword_release(keyword)
1065 CALL keyword_create(keyword, __location__, name="BS.Minimum", &
1066 description="BS.Minimum", &
1067 n_var=1, type_of_var=real_t, default_r_val=0.0_dp)
1068 CALL section_add_keyword(section, keyword)
1069 CALL keyword_release(keyword)
1070 CALL keyword_create(keyword, __location__, name="EM.HSTol", &
1071 description="EM.HSTol", &
1072 n_var=1, type_of_var=real_t, default_r_val=1.0e-10_dp)
1073 CALL section_add_keyword(section, keyword)
1074 CALL keyword_release(keyword)
1075 CALL keyword_create(keyword, __location__, name="Sigma.EImag", &
1076 description="Sigma.EImag", &
1077 n_var=1, type_of_var=real_t, default_r_val=0.0_dp)
1078 CALL section_add_keyword(section, keyword)
1079 CALL keyword_release(keyword)
1080 CALL keyword_create(keyword, __location__, name="AM.DeltaInit", &
1081 description="AM.DeltaInit", &
1082 n_var=1, type_of_var=real_t, default_r_val=1.0e-03_dp)
1083 CALL section_add_keyword(section, keyword)
1084 CALL keyword_release(keyword)
1085 CALL keyword_create(keyword, __location__, name="AM.DeltaToDe", &
1086 description="AM.DeltaToDe", &
1087 n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
1088 CALL section_add_keyword(section, keyword)
1089 CALL keyword_release(keyword)
1090 CALL keyword_create(keyword, __location__, name="AM.Criterium", &
1091 description="AM.Criterium", &
1092 n_var=1, type_of_var=real_t, default_r_val=2.0_dp)
1093 CALL section_add_keyword(section, keyword)
1094 CALL keyword_release(keyword)
1095 CALL keyword_create(keyword, __location__, name="SetEmin", &
1096 description="SetEmin", &
1097 n_var=1, type_of_var=real_t, default_r_val=-1.0_dp)
1098 CALL section_add_keyword(section, keyword)
1099 CALL keyword_release(keyword)
1100 CALL keyword_create(keyword, __location__, name="SetEmax", &
1101 description="SetEmax", &
1102 n_var=1, type_of_var=real_t, default_r_val=1.0_dp)
1103 CALL section_add_keyword(section, keyword)
1104 CALL keyword_release(keyword)
1105 CALL keyword_create(keyword, __location__, name="Sigma.Tolab", &
1106 description="Sigma.Tolab", &
1107 n_var=1, type_of_var=real_t, default_r_val=1.0e-06_dp)
1108 CALL section_add_keyword(section, keyword)
1109 CALL keyword_release(keyword)
1110 CALL keyword_create(keyword, __location__, name="EM.WeightRho", &
1111 description="EM.WeightRho", &
1112 n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
1113 CALL section_add_keyword(section, keyword)
1114 CALL keyword_release(keyword)
1115 CALL keyword_create(keyword, __location__, name="EM.RotateSpinLeadsLeft.Theta", &
1116 description="EM.RotateSpinLeadsLeft.Theta", &
1117 n_var=1, type_of_var=real_t, default_r_val=0.0_dp)
1118 CALL section_add_keyword(section, keyword)
1119 CALL keyword_release(keyword)
1120 CALL keyword_create(keyword, __location__, name="EM.RotateSpinLeadsLeft.Phi", &
1121 description="EM.RotateSpinLeadsLeft.Phi", &
1122 n_var=1, type_of_var=real_t, default_r_val=0.0_dp)
1123 CALL section_add_keyword(section, keyword)
1124 CALL keyword_release(keyword)
1125 CALL keyword_create(keyword, __location__, name="EM.RotateSpinLeadsRight.Theta", &
1126 description="EM.RotateSpinLeadsRight.Theta", &
1127 n_var=1, type_of_var=real_t, default_r_val=0.0_dp)
1128 CALL section_add_keyword(section, keyword)
1129 CALL keyword_release(keyword)
1130 CALL keyword_create(keyword, __location__, name="EM.RotateSpinLeadsRight.Phi", &
1131 description="EM.RotateSpinLeadsRight.Phi", &
1132 n_var=1, type_of_var=real_t, default_r_val=0.0_dp)
1133 CALL section_add_keyword(section, keyword)
1134 CALL keyword_release(keyword)
1135 CALL keyword_create(keyword, __location__, name="DeltaTransmission", &
1136 description="DeltaTransmission", &
1137 n_var=1, type_of_var=real_t, default_r_val=0.0_dp)
1138 CALL section_add_keyword(section, keyword)
1139 CALL keyword_release(keyword)
1140 CALL keyword_create(keyword, __location__, name="Sigma.Dkimag", &
1141 description="Sigma.Dkimag", &
1142 n_var=1, type_of_var=real_t, default_r_val=1.0e-06_dp)
1143 CALL section_add_keyword(section, keyword)
1144 CALL keyword_release(keyword)
1145 CALL keyword_create(keyword, __location__, name="Sigma.DSVDMax", &
1146 description="Sigma.DSVDMax", &
1147 n_var=1, type_of_var=real_t, default_r_val=5.0e-12_dp)
1148 CALL section_add_keyword(section, keyword)
1149 CALL keyword_release(keyword)
1150 CALL keyword_create(keyword, __location__, name="Sigma.DSVDMin", &
1151 description="Sigma.DSVDMin", &
1152 n_var=1, type_of_var=real_t, default_r_val=1.0e-15_dp)
1153 CALL section_add_keyword(section, keyword)
1154 CALL keyword_release(keyword)
1155 CALL keyword_create(keyword, __location__, name="Sigma.DMax", &
1156 description="Sigma.DMax", &
1157 n_var=1, type_of_var=real_t, default_r_val=1.0e-05_dp)
1158 CALL section_add_keyword(section, keyword)
1159 CALL keyword_release(keyword)
1160 CALL keyword_create(keyword, __location__, name="Sigma.RNoise", &
1161 description="Sigma.RNoise", &
1162 n_var=1, type_of_var=real_t, default_r_val=1.0_dp)
1163 CALL section_add_keyword(section, keyword)
1164 CALL keyword_release(keyword)
1165 CALL keyword_create(keyword, __location__, name="Sigma.SkipSVD", &
1166 description="Sigma.SkipSVD", &
1167 n_var=1, type_of_var=real_t, default_r_val=1.0e+03_dp)
1168 CALL section_add_keyword(section, keyword)
1169 CALL keyword_release(keyword)
1170 CALL keyword_create(keyword, __location__, name="Sigma.SVDTolZero", &
1171 description="Sigma.SVDTolZero", &
1172 n_var=1, type_of_var=real_t, default_r_val=1.0e-08_dp)
1173 CALL section_add_keyword(section, keyword)
1174 CALL keyword_release(keyword)
1175 CALL keyword_create(keyword, __location__, name="Sigma.WideBandImag", &
1176 description="Sigma.WideBandImag", &
1177 n_var=1, type_of_var=real_t, default_r_val=0.0_dp)
1178 CALL section_add_keyword(section, keyword)
1179 CALL keyword_release(keyword)
1180 CALL keyword_create(keyword, __location__, name="EM.SpinTorqueKScale", &
1181 description="EM.SpinTorqueKScale", &
1182 n_var=1, type_of_var=real_t, default_r_val=1.0_dp)
1183 CALL section_add_keyword(section, keyword)
1184 CALL keyword_release(keyword)
1185 CALL keyword_create(keyword, __location__, name="EM.SetHLRZeroRatioLeft", &
1186 description="EM.SetHLRZeroRatioLeft", &
1187 n_var=1, type_of_var=real_t, default_r_val=1.0_dp)
1188 CALL section_add_keyword(section, keyword)
1189 CALL keyword_release(keyword)
1190 CALL keyword_create(keyword, __location__, name="EM.SetHLRZeroRatioRight", &
1191 description="EM.SetHLRZeroRatioRight", &
1192 n_var=1, type_of_var=real_t, default_r_val=1.0_dp)
1193 CALL section_add_keyword(section, keyword)
1194 CALL keyword_release(keyword)
1195 CALL keyword_create(keyword, __location__, name="EM.CurrentFluxFL_L", &
1196 description="EM.CurrentFluxFL_L", &
1197 n_var=1, type_of_var=real_t, default_r_val=1.0_dp)
1198 CALL section_add_keyword(section, keyword)
1199 CALL keyword_release(keyword)
1200 CALL keyword_create(keyword, __location__, name="EM.CurrentFluxFR_L", &
1201 description="EM.CurrentFluxFR_L", &
1202 n_var=1, type_of_var=real_t, default_r_val=0.0_dp)
1203 CALL section_add_keyword(section, keyword)
1204 CALL keyword_release(keyword)
1205 CALL keyword_create(keyword, __location__, name="EM.CurrentFluxFL_R", &
1206 description="EM.CurrentFluxFL_R", &
1207 n_var=1, type_of_var=real_t, default_r_val=0.0_dp)
1208 CALL section_add_keyword(section, keyword)
1209 CALL keyword_release(keyword)
1210 CALL keyword_create(keyword, __location__, name="EM.CurrentFluxFR_R", &
1211 description="EM.CurrentFluxFR_R", &
1212 n_var=1, type_of_var=real_t, default_r_val=1.0_dp)
1213 CALL section_add_keyword(section, keyword)
1214 CALL keyword_release(keyword)
1215
1216 CALL keyword_create(keyword, __location__, name="BS.Delta", &
1217 description="BS.Delta", &
1218 n_var=1, type_of_var=real_t, default_r_val=0.0_dp)
1219 CALL section_add_keyword(section, keyword)
1220 CALL keyword_release(keyword)
1221
1222 ! emtrans_options() physical-valued keywords
1223 CALL keyword_create(keyword, __location__, name="Sigma.WarnInOutput", &
1224 description="Sigma.WarnInOutput", &
1225 n_var=1, type_of_var=real_t, &
1226 unit_str="Ry", default_r_val=1.0e-05_dp*0.5_dp)
1227 CALL section_add_keyword(section, keyword)
1228 CALL keyword_release(keyword)
1229 CALL keyword_create(keyword, __location__, name="TRCDE", &
1230 description="TRCDE", &
1231 n_var=1, type_of_var=real_t, &
1232 unit_str="Ry", default_r_val=0.0_dp*0.5_dp)
1233 CALL section_add_keyword(section, keyword)
1234 CALL keyword_release(keyword)
1235
1236 ! interface physical-valued keywords
1237 CALL keyword_create(keyword, __location__, name="HartreeLeadsLeft", &
1238 description="HartreeLeadsLeft", &
1239 n_var=1, type_of_var=real_t, &
1240 unit_str="Bohr", default_r_val=0.0_dp)
1241 CALL section_add_keyword(section, keyword)
1242 CALL keyword_release(keyword)
1243 CALL keyword_create(keyword, __location__, name="HartreeLeadsRight", &
1244 description="HartreeLeadsRight", &
1245 n_var=1, type_of_var=real_t, &
1246 unit_str="Bohr", default_r_val=0.0_dp)
1247 CALL section_add_keyword(section, keyword)
1248 CALL keyword_release(keyword)
1249
1250 CALL keyword_create(keyword, __location__, name="HartreeLeadsBottom", &
1251 description="HartreeLeadsBottom", &
1252 n_var=1, type_of_var=real_t, &
1253 unit_str="Ry", default_r_val=0.0_dp*0.5_dp)
1254 CALL section_add_keyword(section, keyword)
1255 CALL keyword_release(keyword)
1256
1257 END SUBROUTINE create_dft_smeagol_section
1258
1259END MODULE input_cp2k_smeagol
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::ahart2024
integer, save, public ahart2024
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::medium_print_level
integer, parameter, public medium_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::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:73
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
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1150
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::smeagol_runtype_emtransport
integer, parameter, public smeagol_runtype_emtransport
Definition input_constants.F:1351
input_constants::smeagol_gridmethod_traditional
integer, parameter, public smeagol_gridmethod_traditional
Definition input_constants.F:1345
input_constants::smeagol_gridmethod_adaptive
integer, parameter, public smeagol_gridmethod_adaptive
Definition input_constants.F:1345
input_constants::smeagol_bulklead_leftright
integer, parameter, public smeagol_bulklead_leftright
Definition input_constants.F:1341
input_constants::smeagol_bulklead_left
integer, parameter, public smeagol_bulklead_left
Definition input_constants.F:1341
input_constants::smeagol_integraltype_gauss_chebyshev
integer, parameter, public smeagol_integraltype_gauss_chebyshev
Definition input_constants.F:1348
input_constants::smeagol_bulklead_right
integer, parameter, public smeagol_bulklead_right
Definition input_constants.F:1341
input_constants::smeagol_integraltype_gauss_legendre
integer, parameter, public smeagol_integraltype_gauss_legendre
Definition input_constants.F:1348
input_constants::smeagol_runtype_bulktransport
integer, parameter, public smeagol_runtype_bulktransport
Definition input_constants.F:1351
input_cp2k_smeagol
Functions that build SMEAGOL input section.
Definition input_cp2k_smeagol.F:14
input_cp2k_smeagol::create_dft_smeagol_section
subroutine, public create_dft_smeagol_section(section)
Create SMEAGOL input section.
Definition input_cp2k_smeagol.F:63
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::logical_t
integer, parameter, public logical_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_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
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::kelvin
real(kind=dp), parameter, public kelvin
Definition physcon.F:165
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